Results from an EMSL Arrows Calculation
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=29445
archive.emsl.pnl.gov:chemdb2/31/27/dft-b3lyp-C6H5Na1O1-52238.out-2016-5-31-3:1:50
argument 1 = /home/bylaska/SNWC/tntjob_52238/dft-C6H5Na1O1-52995-2016-5-30-14:6:25.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_52238
title "swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993 "
#vtag= osmiles:C1=CC=C(C=C1)[O-].[Na+]:osmiles
echo
start dft-b3lyp-C6H5Na1O1-52238
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -1.45837 -0.08170 0.31704
C -0.82744 1.15288 0.25898
C 0.56550 1.21949 0.11768
C 1.37461 0.07519 0.00809
C 0.69851 -1.15087 0.13414
C -0.69329 -1.23863 0.27506
O 2.62229 0.14325 -0.26007
Na 1.93556 0.08338 -2.29263
H -2.53710 -0.14149 0.42543
H -1.40426 2.06881 0.33434
H 1.03348 2.20568 0.09645
H 1.27394 -2.07866 0.12640
H -1.16408 -2.21221 0.36292
end
basis "ao basis" cartesian print
* library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 2.223000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-C6H5Na1O1-52238.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
30
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C6H5Na1O1-52238.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
31
gaussian
output lumo-restricted.cube
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we19993
program = /home/bylaska/bin/nwchem
date = Mon May 30 07:06:30 2016
compiled = Mon_Oct_26_11:54:09_2015
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27794
ga revision = 10592
input = /home/bylaska/SNWC/tntjob_52238/dft-C6H5Na1O1-52995-2016-5-30-14:6:25.nw
prefix = dft-b3lyp-C6H5Na1O1-52238.
data base = /home/bylaska/SNWC/tntjob_52238/dft-b3lyp-C6H5Na1O1-52238.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_52238
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.08217967 -0.11109117 0.63850683
2 C 6.0000 -1.45124967 1.12348883 0.58044683
3 C 6.0000 -0.05830967 1.19009883 0.43914683
4 C 6.0000 0.75080033 0.04579883 0.32955683
5 C 6.0000 0.07470033 -1.18026117 0.45560683
6 C 6.0000 -1.31709967 -1.26802117 0.59652683
7 O 8.0000 1.99848033 0.11385883 0.06139683
8 Na 11.0000 1.31175033 0.05398883 -1.97116317
9 H 1.0000 -3.16090967 -0.17088117 0.74689683
10 H 1.0000 -2.02806967 2.03941883 0.65580683
11 H 1.0000 0.40967033 2.17628883 0.41791683
12 H 1.0000 0.65013033 -2.10805117 0.44786683
13 H 1.0000 -1.78788967 -2.24160117 0.68438683
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 354.2158506339
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.38767
2 Stretch 1 6 1.38766
3 Stretch 1 9 1.08581
4 Stretch 2 3 1.40167
5 Stretch 2 10 1.08505
6 Stretch 3 4 1.40574
7 Stretch 3 11 1.09180
8 Stretch 4 5 1.40578
9 Stretch 4 7 1.27799
10 Stretch 4 8 2.36813
11 Stretch 5 6 1.40167
12 Stretch 5 12 1.09178
13 Stretch 6 13 1.08500
14 Stretch 7 8 2.14627
15 Bend 1 2 3 119.88975
16 Bend 1 2 10 120.42430
17 Bend 1 6 5 119.88798
18 Bend 1 6 13 120.42628
19 Bend 2 1 6 119.32770
20 Bend 2 1 9 120.32276
21 Bend 2 3 4 122.76313
22 Bend 2 3 11 118.08927
23 Bend 3 2 10 119.68180
24 Bend 3 4 5 115.22309
25 Bend 3 4 7 122.33955
26 Bend 3 4 8 102.07926
27 Bend 4 3 11 119.14722
28 Bend 4 5 6 122.76390
29 Bend 4 5 12 119.14596
30 Bend 4 7 8 83.38778
31 Bend 4 8 7 32.41653
32 Bend 5 4 7 122.33029
33 Bend 5 4 8 101.77403
34 Bend 5 6 13 119.68145
35 Bend 6 1 9 120.32219
36 Bend 6 5 12 118.08980
37 Bend 7 4 8 64.19569
38 Torsion 1 2 3 4 1.04537
39 Torsion 1 2 3 11 -178.72830
40 Torsion 1 6 5 4 -1.09686
41 Torsion 1 6 5 12 178.69008
42 Torsion 2 1 6 5 -1.93177
43 Torsion 2 1 6 13 177.31281
44 Torsion 2 3 4 5 -3.82162
45 Torsion 2 3 4 7 172.49594
46 Torsion 2 3 4 8 105.53656
47 Torsion 3 2 1 6 1.95653
48 Torsion 3 2 1 9 -179.93943
49 Torsion 3 4 5 6 3.84737
50 Torsion 3 4 5 12 -175.93741
51 Torsion 3 4 7 8 -88.22262
52 Torsion 3 4 8 7 120.27594
53 Torsion 4 3 2 10 -179.69192
54 Torsion 4 5 6 13 179.65290
55 Torsion 5 4 3 11 175.94976
56 Torsion 5 4 7 8 87.83447
57 Torsion 5 4 8 7 -120.39891
58 Torsion 5 6 1 9 179.96417
59 Torsion 6 1 2 10 -177.30064
60 Torsion 6 5 4 7 -172.47056
61 Torsion 6 5 4 8 -105.69337
62 Torsion 7 4 3 11 -7.73268
63 Torsion 7 4 5 12 7.74466
64 Torsion 8 4 3 11 -74.69206
65 Torsion 8 4 5 12 74.52184
66 Torsion 9 1 2 10 0.80341
67 Torsion 9 1 6 13 -0.79125
68 Torsion 10 2 3 11 0.53441
69 Torsion 12 5 6 13 -0.56017
XYZ format geometry
-------------------
13
geometry
C -2.08217967 -0.11109117 0.63850683
C -1.45124967 1.12348883 0.58044683
C -0.05830967 1.19009883 0.43914683
C 0.75080033 0.04579883 0.32955683
C 0.07470033 -1.18026117 0.45560683
C -1.31709967 -1.26802117 0.59652683
O 1.99848033 0.11385883 0.06139683
Na 1.31175033 0.05398883 -1.97116317
H -3.16090967 -0.17088117 0.74689683
H -2.02806967 2.03941883 0.65580683
H 0.40967033 2.17628883 0.41791683
H 0.65013033 -2.10805117 0.44786683
H -1.78788967 -2.24160117 0.68438683
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.62232 | 1.38767
3 C | 2 C | 2.64878 | 1.40167
4 C | 3 C | 2.65645 | 1.40574
5 C | 4 C | 2.65654 | 1.40578
6 C | 1 C | 2.62229 | 1.38766
6 C | 5 C | 2.64876 | 1.40167
7 O | 4 C | 2.41504 | 1.27799
8 Na | 4 C | 4.47512 | 2.36813
8 Na | 7 O | 4.05587 | 2.14627
9 H | 1 C | 2.05188 | 1.08581
10 H | 2 C | 2.05044 | 1.08505
11 H | 3 C | 2.06320 | 1.09180
12 H | 5 C | 2.06316 | 1.09178
13 H | 6 C | 2.05035 | 1.08500
------------------------------------------------------------------------------
number of included internuclear distances: 14
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 119.33
2 C | 1 C | 9 H | 120.32
6 C | 1 C | 9 H | 120.32
1 C | 2 C | 3 C | 119.89
1 C | 2 C | 10 H | 120.42
3 C | 2 C | 10 H | 119.68
2 C | 3 C | 4 C | 122.76
2 C | 3 C | 11 H | 118.09
4 C | 3 C | 11 H | 119.15
3 C | 4 C | 5 C | 115.22
3 C | 4 C | 7 O | 122.34
3 C | 4 C | 8 Na | 102.08
5 C | 4 C | 7 O | 122.33
5 C | 4 C | 8 Na | 101.77
4 C | 7 O | 8 Na | 83.39
4 C | 5 C | 6 C | 122.76
4 C | 5 C | 12 H | 119.15
6 C | 5 C | 12 H | 118.09
1 C | 6 C | 5 C | 119.89
1 C | 6 C | 13 H | 120.43
5 C | 6 C | 13 H | 119.68
4 C | 7 O | 8 Na | 83.39
8 Na | 7 O | 4 C | 83.39
------------------------------------------------------------------------------
number of included internuclear angles: 23
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.08217967 -0.11109117 0.63850683
2 C 6.0000 -1.45124967 1.12348883 0.58044683
3 C 6.0000 -0.05830967 1.19009883 0.43914683
4 C 6.0000 0.75080033 0.04579883 0.32955683
5 C 6.0000 0.07470033 -1.18026117 0.45560683
6 C 6.0000 -1.31709967 -1.26802117 0.59652683
7 O 8.0000 1.99848033 0.11385883 0.06139683
8 Na 11.0000 1.31175033 0.05398883 -1.97116317
9 H 1.0000 -3.16090967 -0.17088117 0.74689683
10 H 1.0000 -2.02806967 2.03941883 0.65580683
11 H 1.0000 0.40967033 2.17628883 0.41791683
12 H 1.0000 0.65013033 -2.10805117 0.44786683
13 H 1.0000 -1.78788967 -2.24160117 0.68438683
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 354.2158506339
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Basis "ao basis" -> "ao basis" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Na (Sodium)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.61664000E+04 0.001032
1 S 5.37258000E+03 0.008071
1 S 1.21321000E+03 0.042129
1 S 3.39623000E+02 0.169789
1 S 1.09553000E+02 0.514621
1 S 3.87773000E+01 0.379817
2 S 3.87773000E+01 0.374762
2 S 1.45759000E+01 0.575769
2 S 5.26993000E+00 0.112933
3 S 1.82777000E+00 1.000000
4 S 6.19948000E-01 1.000000
5 S 5.72400000E-02 1.000000
6 S 2.40480000E-02 1.000000
7 P 1.44645000E+02 0.011485
7 P 3.39074000E+01 0.082383
7 P 1.06285000E+01 0.319658
7 P 3.82389000E+00 0.701295
8 P 1.44429000E+00 0.638506
8 P 5.52621000E-01 0.425365
9 P 1.88720000E-01 1.000000
10 P 4.65010000E-02 1.000000
11 P 1.62850000E-02 1.000000
12 S 7.60000000E-03 1.000000
13 P 7.60000000E-03 1.000000
14 D 3.50000000E-01 1.000000
15 D 8.75000000E-02 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.95160E-07
Largest S eigenvalue : 8.95160E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.95D-07
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -465.13752409
Non-variational initial energy
------------------------------
Total energy = -469.855537
1-e energy = -1339.758452
2-e energy = 515.687064
HOMO = -0.274886
LUMO = -0.045903
Time after variat. SCF: 54.1
Time prior to 1st pass: 54.1
Grid integrated density: 59.999248886615
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.0706450012 -8.23D+02 2.70D+02 1.98D+00 123.2
Grid integrated density: 60.000174529828
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -464.5688316206 4.50D+00 1.19D+01 2.41D+01 199.7
Grid integrated density: 60.000182883014
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -466.4563555765 -1.89D+00 1.54D+00 1.20D+01 276.4
Grid integrated density: 60.000183580786
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -466.4430045938 1.34D-02 4.10D-01 1.23D+01 353.1
Grid integrated density: 60.000186073950
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -466.4838470367 -4.08D-02 1.17D+00 1.18D+01 430.5
Grid integrated density: 60.000186249565
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.0,diis 6 -466.5026170483 -1.88D-02 8.44D-01 1.17D+01 507.5
Grid integrated density: 60.000185915296
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 7 -466.4909984429 1.16D-02 2.80D+02 1.17D+01 584.9
d= 0,ls=0.0,diis 8 -468.7437017329 -2.25D+00 3.59D-02 4.84D+00 654.4
d= 0,ls=0.5,diis 9 -467.2529542576 1.49D+00 6.73D-03 1.09D+01 724.4
d= 0,ls=0.5,diis 10 -468.2506669011 -9.98D-01 1.28D-02 3.71D+00 794.3
d= 0,ls=0.5,diis 11 -468.8250383342 -5.74D-01 1.11D-02 1.21D+00 863.9
d= 0,ls=0.5,diis 12 -469.1353532262 -3.10D-01 5.48D-03 1.62D-01 933.4
d= 0,ls=0.5,diis 13 -469.2143143380 -7.90D-02 3.11D-03 8.42D-02 1003.0
d= 0,ls=0.5,diis 14 -469.2473687253 -3.31D-02 1.91D-03 6.25D-02 1072.6
d= 0,ls=0.5,diis 15 -469.2674070904 -2.00D-02 1.36D-03 2.21D-02 1142.2
d= 0,ls=0.5,diis 16 -469.2778588463 -1.05D-02 1.12D-03 1.07D-02 1211.8
d= 0,ls=0.5,diis 17 -469.2837232979 -5.86D-03 1.09D-03 9.21D-03 1281.4
d= 0,ls=0.5,diis 18 -469.2878828025 -4.16D-03 9.26D-04 6.14D-03 1351.0
d= 0,ls=0.5,diis 19 -469.2905672824 -2.68D-03 7.62D-04 5.34D-03 1420.5
d= 0,ls=0.5,diis 20 -469.2923616388 -1.79D-03 6.01D-04 4.94D-03 1490.1
d= 0,ls=0.5,diis 21 -469.2936916166 -1.33D-03 4.45D-04 3.45D-03 1559.7
d= 0,ls=0.5,diis 22 -469.2946553533 -9.64D-04 3.32D-04 2.09D-03 1629.3
d= 0,ls=0.5,diis 23 -469.2952997723 -6.44D-04 2.67D-04 1.20D-03 1698.8
d= 0,ls=0.5,diis 24 -469.2957342345 -4.34D-04 2.15D-04 5.67D-04 1768.2
d= 0,ls=0.5,diis 25 -469.2959891708 -2.55D-04 1.76D-04 3.08D-04 1837.8
d= 0,ls=0.5,diis 26 -469.2961394889 -1.50D-04 1.49D-04 1.84D-04 1907.4
d= 0,ls=0.5,diis 27 -469.2962328673 -9.34D-05 1.23D-04 1.07D-04 1976.9
d= 0,ls=0.5,diis 28 -469.2962898330 -5.70D-05 9.83D-05 5.98D-05 2046.3
d= 0,ls=0.5,diis 29 -469.2963239078 -3.41D-05 7.81D-05 3.41D-05 2115.7
d= 0,ls=0.5,diis 30 -469.2963444483 -2.05D-05 6.06D-05 1.88D-05 2185.1
d= 0,ls=0.5,diis 31 -469.2963567224 -1.23D-05 4.70D-05 1.08D-05 2254.5
d= 0,ls=0.5,diis 32 -469.2963640894 -7.37D-06 3.55D-05 6.51D-06 2323.8
d= 0,ls=0.5,diis 33 -469.2963685901 -4.50D-06 2.71D-05 3.81D-06 2393.2
d= 0,ls=0.5,diis 34 -469.2963713323 -2.74D-06 2.09D-05 2.22D-06 2462.6
d= 0,ls=0.5,diis 35 -469.2963730003 -1.67D-06 1.63D-05 1.32D-06 2532.0
d= 0,ls=0.5,diis 36 -469.2963740100 -1.01D-06 1.28D-05 7.79D-07 2601.4
d= 0,ls=0.5,diis 37 -469.2963746133 -6.03D-07 1.01D-05 4.67D-07 2670.8
d= 0,ls=0.5,diis 38 -469.2963749924 -3.79D-07 7.91D-06 2.81D-07 2740.2
Total DFT energy = -469.296375217454
One electron energy = -1348.115667876810
Coulomb energy = 582.249122886918
Exchange-Corr. energy = -57.645680861479
Nuclear repulsion energy = 354.215850633917
Numeric. integr. density = 60.000044639502
Total iterative time = 2754.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.251512D+00
MO Center= 1.3D+00, 5.4D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658762 8 Na s 207 0.455097 8 Na s
205 -0.276387 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.188801D+00
MO Center= 1.3D+00, 5.4D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.480270 8 Na pz 213 -0.410952 8 Na px
212 0.359438 8 Na pz 210 -0.306865 8 Na px
101 -0.189529 4 C s
Vector 11 Occ=2.000000D+00 E=-1.188235D+00
MO Center= 1.3D+00, 5.4D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633813 8 Na py 211 0.473146 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.186417D+00
MO Center= 1.3D+00, 5.4D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.481958 8 Na px 215 0.407947 8 Na pz
210 0.360328 8 Na px 212 0.305594 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.627218D-01
MO Center= 1.5D+00, 8.9D-02, 1.2D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.453177 7 O s 184 0.370212 7 O s
93 0.213855 4 C s 176 -0.158314 7 O s
Vector 14 Occ=2.000000D+00 E=-8.201199D-01
MO Center= -8.9D-01, -4.5D-02, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.235620 1 C s 35 0.235081 2 C s
151 0.235204 6 C s 64 0.175480 3 C s
122 0.175565 5 C s
Vector 15 Occ=2.000000D+00 E=-7.209866D-01
MO Center= -7.0D-01, -3.4D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.257474 2 C s 151 -0.257288 6 C s
64 0.238350 3 C s 122 -0.238406 5 C s
Vector 16 Occ=2.000000D+00 E=-6.982058D-01
MO Center= -6.5D-01, -3.2D-02, 4.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.290346 1 C s 93 -0.224775 4 C s
64 -0.183144 3 C s 122 -0.182911 5 C s
184 0.170081 7 O s 180 0.165622 7 O s
Vector 17 Occ=2.000000D+00 E=-5.853002D-01
MO Center= -5.7D-01, -2.8D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.238150 3 C s 130 -0.238086 5 C s
35 0.201223 2 C s 151 -0.201287 6 C s
64 -0.196335 3 C s 122 0.196235 5 C s
103 -0.170728 4 C py 95 -0.151153 4 C py
Vector 18 Occ=2.000000D+00 E=-5.602548D-01
MO Center= -7.2D-01, -3.6D-02, 5.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.233928 4 C s 6 0.212483 1 C s
Vector 19 Occ=2.000000D+00 E=-4.835949D-01
MO Center= -1.1D+00, -5.7D-02, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174420 1 C px 242 -0.154960 9 H s
Vector 20 Occ=2.000000D+00 E=-4.387090D-01
MO Center= -5.0D-01, -2.4D-02, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.214390 3 C s 130 -0.214386 5 C s
103 -0.205595 4 C py 95 -0.191213 4 C py
8 -0.169500 1 C py 152 -0.163246 6 C px
36 0.155049 2 C px 65 -0.150574 3 C px
Vector 21 Occ=2.000000D+00 E=-4.306513D-01
MO Center= -5.9D-01, -2.8D-02, 4.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.185048 4 C s
Vector 22 Occ=2.000000D+00 E=-3.954715D-01
MO Center= -8.5D-01, -4.2D-02, 5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.160767 6 C py
Vector 23 Occ=2.000000D+00 E=-3.847322D-01
MO Center= 5.5D-01, 3.4D-02, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.225959 7 O px 184 -0.209326 7 O s
94 0.205594 4 C px 14 0.183943 1 C s
185 -0.163136 7 O px 177 -0.160414 7 O px
7 0.155800 1 C px 180 -0.154377 7 O s
Vector 24 Occ=2.000000D+00 E=-3.781328D-01
MO Center= 4.6D-01, 2.9D-02, 3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.230737 4 C s 96 0.221687 4 C pz
183 0.151547 7 O pz 100 0.150222 4 C pz
Vector 25 Occ=2.000000D+00 E=-3.319412D-01
MO Center= -6.6D-01, -3.4D-02, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167485 1 C px 181 0.160025 7 O px
152 -0.157357 6 C px 36 -0.154532 2 C px
123 0.151363 5 C px 65 0.150304 3 C px
Vector 26 Occ=2.000000D+00 E=-3.298757D-01
MO Center= -5.0D-01, -2.0D-02, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.206853 3 C s 130 -0.206464 5 C s
8 0.178080 1 C py
Vector 27 Occ=2.000000D+00 E=-3.020888D-01
MO Center= -4.0D-01, -1.9D-02, 4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.210385 7 O pz 9 0.197868 1 C pz
187 -0.195540 7 O pz 38 0.158423 2 C pz
154 0.158483 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.354950D-01
MO Center= -6.7D-01, -3.3D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197347 2 C pz 154 -0.197120 6 C pz
67 0.193639 3 C pz 125 -0.193438 5 C pz
130 0.191396 5 C s 72 -0.190012 3 C s
71 0.176968 3 C pz 129 -0.177376 5 C pz
42 0.162181 2 C pz 158 -0.161873 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.127693D-01
MO Center= 1.6D+00, 9.1D-02, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.468463 3 C s 130 -0.468220 5 C s
182 -0.385958 7 O py 186 -0.387133 7 O py
103 -0.323696 4 C py 178 -0.270214 7 O py
99 0.179297 4 C py 73 0.164452 3 C px
131 -0.155348 5 C px
Vector 30 Occ=2.000000D+00 E=-1.795960D-01
MO Center= 1.6D-01, 1.3D-02, 3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.469476 4 C s 187 0.255234 7 O pz
183 0.248021 7 O pz 9 0.196254 1 C pz
13 0.192348 1 C pz 43 -0.175638 2 C s
159 -0.176260 6 C s 179 0.171962 7 O pz
71 -0.162326 3 C pz 129 -0.162224 5 C pz
Vector 31 Occ=0.000000D+00 E=-6.924748D-02
MO Center= 1.2D+00, 4.1D-02, -2.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.306210 4 C s 208 -1.069483 8 Na s
43 -0.612134 2 C s 159 -0.608533 6 C s
209 -0.412068 8 Na s 14 0.283240 1 C s
73 -0.222140 3 C px 104 -0.212255 4 C pz
131 -0.204488 5 C px 207 0.199628 8 Na s
Vector 32 Occ=0.000000D+00 E=-1.052561D-02
MO Center= 7.3D-01, 2.7D-02, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.672852 3 C s 130 -1.670102 5 C s
103 -1.236169 4 C py 131 -0.561768 5 C px
73 0.558773 3 C px 264 -0.444883 11 H s
274 0.444988 12 H s 223 0.402668 8 Na py
220 0.333137 8 Na py 133 0.296535 5 C pz
Vector 33 Occ=0.000000D+00 E=-5.607025D-03
MO Center= -1.0D+00, -8.3D-02, -1.9D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.520025 4 C s 43 -0.777710 2 C s
159 -0.773161 6 C s 14 0.670905 1 C s
225 0.643337 8 Na s 226 -0.574937 8 Na px
15 0.395507 1 C px 274 -0.382063 12 H s
264 -0.380002 11 H s 102 -0.352471 4 C px
Vector 34 Occ=0.000000D+00 E= 2.181165D-03
MO Center= 7.9D-03, -6.0D-01, -6.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.102833 2 C s 159 -1.946741 6 C s
72 -1.277434 3 C s 130 1.254394 5 C s
131 -0.831570 5 C px 73 0.760725 3 C px
227 0.648497 8 Na py 103 -0.611326 4 C py
161 -0.575066 6 C py 74 0.564636 3 C py
Vector 35 Occ=0.000000D+00 E= 2.366446D-03
MO Center= 2.2D+00, 6.7D-01, -4.7D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.282028 8 Na s 209 1.210823 8 Na s
101 -0.990790 4 C s 159 0.800909 6 C s
208 0.605191 8 Na s 228 0.594035 8 Na pz
221 0.363195 8 Na pz 254 -0.303558 10 H s
130 -0.301883 5 C s 219 -0.287421 8 Na px
Vector 36 Occ=0.000000D+00 E= 6.694495D-03
MO Center= 8.8D-01, 5.0D-02, -3.9D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.994447 1 C s 228 0.913604 8 Na pz
72 -0.872384 3 C s 102 -0.862486 4 C px
130 -0.858567 5 C s 159 -0.861257 6 C s
43 -0.850301 2 C s 15 0.756906 1 C px
244 0.753787 9 H s 101 0.690135 4 C s
Vector 37 Occ=0.000000D+00 E= 1.903405D-02
MO Center= 1.7D+00, 8.0D-02, -1.4D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 -1.638039 8 Na px 101 1.593709 4 C s
226 1.481062 8 Na px 244 -1.230128 9 H s
15 -0.917193 1 C px 104 -0.804618 4 C pz
159 -0.585991 6 C s 14 0.576181 1 C s
43 -0.568740 2 C s 188 -0.563379 7 O s
Vector 38 Occ=0.000000D+00 E= 2.152663D-02
MO Center= 7.8D-01, 2.2D-02, -1.5D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.446068 3 C s 130 -3.448916 5 C s
103 -1.900468 4 C py 223 1.688234 8 Na py
227 -1.522792 8 Na py 132 -0.885432 5 C py
161 0.846214 6 C py 45 0.840713 2 C py
74 -0.799487 3 C py 43 -0.743893 2 C s
Vector 39 Occ=0.000000D+00 E= 2.713597D-02
MO Center= -2.1D-02, -6.1D-03, -9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.088763 4 C s 224 -1.603280 8 Na pz
102 1.484447 4 C px 244 1.479841 9 H s
209 -1.202421 8 Na s 15 1.108177 1 C px
14 -1.058572 1 C s 104 -0.838530 4 C pz
43 -0.834145 2 C s 159 -0.827088 6 C s
Vector 40 Occ=0.000000D+00 E= 2.987183D-02
MO Center= -9.0D-01, -5.9D-02, -4.2D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.574728 3 C s 130 -4.557565 5 C s
254 -4.541382 10 H s 284 4.554778 13 H s
161 3.083538 6 C py 45 2.800391 2 C py
44 -2.613823 2 C px 160 2.281624 6 C px
16 -1.724777 1 C py 43 1.663938 2 C s
Vector 41 Occ=0.000000D+00 E= 3.127308D-02
MO Center= -1.3D+00, -8.0D-02, -4.6D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.853297 9 H s 15 3.742717 1 C px
101 3.446879 4 C s 43 -3.042642 2 C s
159 -3.021246 6 C s 132 -1.970758 5 C py
74 1.955034 3 C py 14 -1.891342 1 C s
274 -1.597089 12 H s 264 -1.579142 11 H s
Vector 42 Occ=0.000000D+00 E= 3.530470D-02
MO Center= 8.0D-01, 2.8D-02, -1.8D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.357949 4 C s 14 4.898731 1 C s
43 -3.435990 2 C s 159 -3.418657 6 C s
224 2.765948 8 Na pz 72 -2.509328 3 C s
102 -2.510062 4 C px 130 -2.521003 5 C s
15 2.437345 1 C px 244 1.740060 9 H s
Vector 43 Occ=0.000000D+00 E= 3.995326D-02
MO Center= -3.2D-01, -1.0D-02, 3.4D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.209803 4 C s 14 7.489320 1 C s
15 4.949250 1 C px 264 -3.607453 11 H s
274 -3.615017 12 H s 244 3.399580 9 H s
254 -3.286027 10 H s 284 -3.285358 13 H s
43 -2.810483 2 C s 102 -2.820200 4 C px
Vector 44 Occ=0.000000D+00 E= 5.027063D-02
MO Center= 2.2D-01, 1.2D-02, 2.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.010232 2 C s 159 -13.024215 6 C s
72 -9.483992 3 C s 130 9.464091 5 C s
264 -7.962476 11 H s 274 7.984819 12 H s
74 7.560744 3 C py 132 7.044687 5 C py
161 -5.717320 6 C py 45 -5.430826 2 C py
Vector 45 Occ=0.000000D+00 E= 6.307230D-02
MO Center= -1.2D-01, -1.0D-02, -1.5D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -4.269584 9 H s 254 4.133175 10 H s
284 4.116318 13 H s 130 4.062187 5 C s
72 4.010858 3 C s 14 -3.515289 1 C s
15 -3.233710 1 C px 209 -3.107469 8 Na s
264 -3.043850 11 H s 274 -3.010982 12 H s
Vector 46 Occ=0.000000D+00 E= 6.957521D-02
MO Center= 2.6D-01, 3.7D-03, -1.2D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.715902 4 C s 209 -3.893624 8 Na s
264 3.891648 11 H s 274 3.895575 12 H s
43 -3.720081 2 C s 244 3.712072 9 H s
254 -3.659692 10 H s 159 -3.639878 6 C s
284 -3.649579 13 H s 15 2.543453 1 C px
Vector 47 Occ=0.000000D+00 E= 7.372121D-02
MO Center= 6.0D-01, 2.5D-02, -6.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.274589 4 C s 159 -3.613859 6 C s
43 -3.574986 2 C s 14 2.581875 1 C s
102 -2.373758 4 C px 222 -2.122529 8 Na px
219 1.812851 8 Na px 104 -1.345509 4 C pz
72 -1.086138 3 C s 161 -1.075164 6 C py
Vector 48 Occ=0.000000D+00 E= 8.310089D-02
MO Center= 1.3D+00, 5.0D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.532761 2 C s 159 -5.468261 6 C s
72 -4.971640 3 C s 130 4.985941 5 C s
223 -2.695911 8 Na py 220 1.737696 8 Na py
161 -1.278652 6 C py 227 1.247860 8 Na py
45 -1.178324 2 C py 44 0.968900 2 C px
Vector 49 Occ=0.000000D+00 E= 9.274877D-02
MO Center= 3.2D-01, 1.1D-02, -3.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.748977 1 C s 102 -3.526942 4 C px
72 -2.708468 3 C s 130 -2.652352 5 C s
15 2.423314 1 C px 244 2.026888 9 H s
222 1.835059 8 Na px 101 1.710611 4 C s
131 1.661414 5 C px 209 -1.636673 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.994493D-02
MO Center= -6.3D-01, -2.6D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.360448 4 C py 130 9.346198 5 C s
72 -9.254445 3 C s 73 -6.500328 3 C px
131 5.952065 5 C px 43 -5.037047 2 C s
159 4.835899 6 C s 160 3.859197 6 C px
44 -3.699192 2 C px 132 3.582050 5 C py
Vector 51 Occ=0.000000D+00 E= 1.004531D-01
MO Center= 1.0D+00, 4.7D-02, -5.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.560987 4 C s 159 -3.429462 6 C s
43 -3.139554 2 C s 131 -3.021625 5 C px
73 -2.637906 3 C px 104 -2.537642 4 C pz
102 2.394329 4 C px 14 -2.208730 1 C s
221 -2.163912 8 Na pz 133 2.123715 5 C pz
Vector 52 Occ=0.000000D+00 E= 1.078439D-01
MO Center= -2.1D-01, -2.3D-02, -7.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.562631 4 C s 14 13.556148 1 C s
159 -9.679430 6 C s 43 -9.619194 2 C s
72 -5.902038 3 C s 130 -5.912140 5 C s
102 -5.444331 4 C px 209 4.956359 8 Na s
15 4.221619 1 C px 132 -3.151280 5 C py
Vector 53 Occ=0.000000D+00 E= 1.148859D-01
MO Center= 1.2D-01, -1.9D-03, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.877593 1 C s 101 30.521718 4 C s
72 -15.272585 3 C s 130 -15.267347 5 C s
43 -13.983682 2 C s 159 -13.894584 6 C s
15 10.625499 1 C px 102 -9.858442 4 C px
161 -6.739851 6 C py 45 6.660178 2 C py
Vector 54 Occ=0.000000D+00 E= 1.185089D-01
MO Center= -1.3D+00, -6.0D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.135895 6 C s 43 14.983504 2 C s
72 -10.193150 3 C s 130 10.057727 5 C s
44 8.291664 2 C px 160 -8.100692 6 C px
131 -7.996434 5 C px 73 7.818806 3 C px
103 -7.819554 4 C py 284 -3.664304 13 H s
Vector 55 Occ=0.000000D+00 E= 1.341228D-01
MO Center= -2.4D+00, -1.3D-01, 5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.610411 4 C s 43 -15.461093 2 C s
159 -15.360001 6 C s 15 12.893791 1 C px
244 10.748506 9 H s 14 9.100822 1 C s
132 -7.984538 5 C py 74 7.607443 3 C py
130 -5.286779 5 C s 72 -5.006062 3 C s
Vector 56 Occ=0.000000D+00 E= 1.354715D-01
MO Center= -1.4D+00, -7.4D-02, 7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.992328 3 C s 130 -35.962944 5 C s
103 -14.765272 4 C py 159 13.776163 6 C s
43 -13.675137 2 C s 161 11.823865 6 C py
45 11.291334 2 C py 132 -9.510148 5 C py
74 -9.240465 3 C py 254 -9.144128 10 H s
Vector 57 Occ=0.000000D+00 E= 1.406643D-01
MO Center= -4.6D-01, -3.5D-02, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -5.648124 3 C py 132 -5.539142 5 C py
16 5.469721 1 C py 44 5.216737 2 C px
274 -4.926301 12 H s 160 -4.823499 6 C px
264 4.841698 11 H s 254 4.071660 10 H s
284 -4.082854 13 H s 161 -3.490200 6 C py
Vector 58 Occ=0.000000D+00 E= 1.421529D-01
MO Center= 6.0D-01, 4.9D-02, 4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.348927 4 C s 43 -14.094835 2 C s
159 -13.483258 6 C s 14 12.314567 1 C s
130 -7.223817 5 C s 104 -7.131885 4 C pz
72 -6.514882 3 C s 73 -4.663722 3 C px
131 -4.527496 5 C px 15 3.935684 1 C px
Vector 59 Occ=0.000000D+00 E= 1.462589D-01
MO Center= -1.0D+00, -6.6D-02, 2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.657062 1 C s 101 17.808300 4 C s
130 -6.465415 5 C s 45 6.215590 2 C py
161 -6.054232 6 C py 72 -5.749612 3 C s
254 -5.634544 10 H s 284 -5.587287 13 H s
43 -4.518243 2 C s 159 -3.974606 6 C s
Vector 60 Occ=0.000000D+00 E= 1.502036D-01
MO Center= -1.3D+00, 2.7D-02, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.750941 1 C s 72 -6.401519 3 C s
101 5.281810 4 C s 17 -4.842490 1 C pz
264 -4.488312 11 H s 15 4.254467 1 C px
159 -4.028522 6 C s 74 3.905954 3 C py
162 3.809116 6 C pz 46 3.522628 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.506093D-01
MO Center= 8.2D-02, -7.5D-02, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -39.593997 5 C s 72 39.170154 3 C s
43 -35.448788 2 C s 159 35.532973 6 C s
103 -17.589410 4 C py 16 13.495549 1 C py
132 -13.459386 5 C py 74 -12.951347 3 C py
45 9.137191 2 C py 161 8.528775 6 C py
Vector 62 Occ=0.000000D+00 E= 1.572275D-01
MO Center= -6.6D-01, -5.8D-02, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.298844 1 C px 131 5.376151 5 C px
44 -4.808187 2 C px 244 4.831028 9 H s
160 -4.659819 6 C px 73 4.600355 3 C px
102 -4.290614 4 C px 274 -4.297821 12 H s
264 -4.035076 11 H s 74 3.730027 3 C py
Vector 63 Occ=0.000000D+00 E= 1.578648D-01
MO Center= 1.4D-02, 3.2D-02, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.441061 2 C s 159 -26.538937 6 C s
74 12.198676 3 C py 161 -11.712775 6 C py
45 -11.342631 2 C py 132 11.130103 5 C py
264 -10.021363 11 H s 274 9.941457 12 H s
131 -9.499376 5 C px 72 -8.518208 3 C s
Vector 64 Occ=0.000000D+00 E= 1.662667D-01
MO Center= 2.3D-01, 1.7D-02, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.089255 4 C s 102 5.700748 4 C px
209 -4.582763 8 Na s 221 -4.089302 8 Na pz
75 -2.760645 3 C pz 133 -2.723532 5 C pz
161 2.553395 6 C py 208 -2.509432 8 Na s
72 2.485063 3 C s 45 -2.351921 2 C py
Vector 65 Occ=0.000000D+00 E= 1.712103D-01
MO Center= -2.4D-01, -8.7D-03, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 16.962404 4 C py 131 10.899257 5 C px
73 -10.608462 3 C px 16 -8.920983 1 C py
44 -6.204933 2 C px 160 6.158906 6 C px
264 4.537702 11 H s 274 -4.477545 12 H s
72 -3.897978 3 C s 74 -3.747378 3 C py
Vector 66 Occ=0.000000D+00 E= 1.785211D-01
MO Center= -1.4D+00, -7.5D-02, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.323489 1 C px 244 9.105192 9 H s
14 8.615781 1 C s 254 -8.601847 10 H s
284 -8.596009 13 H s 161 -8.547083 6 C py
45 8.146520 2 C py 130 -7.489562 5 C s
72 -7.417558 3 C s 264 6.981245 11 H s
Vector 67 Occ=0.000000D+00 E= 2.004376D-01
MO Center= -4.4D-01, -1.9D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 58.502115 3 C s 130 -58.155791 5 C s
103 -38.536310 4 C py 159 -25.660910 6 C s
43 25.341773 2 C s 73 19.206159 3 C px
131 -17.633349 5 C px 132 -17.465872 5 C py
16 -15.323738 1 C py 74 -15.288711 3 C py
Vector 68 Occ=0.000000D+00 E= 2.028295D-01
MO Center= -7.7D-01, -4.3D-02, 8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.487261 1 C s 101 -43.461880 4 C s
130 -33.421535 5 C s 72 -32.589908 3 C s
43 23.356774 2 C s 159 23.216155 6 C s
73 22.251836 3 C px 160 22.113812 6 C px
131 21.037616 5 C px 44 20.447226 2 C px
Vector 69 Occ=0.000000D+00 E= 2.089110D-01
MO Center= 1.1D+00, 4.4D-02, -1.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.222592 4 C s 208 -8.452982 8 Na s
104 -8.280279 4 C pz 221 -7.014844 8 Na pz
72 6.621594 3 C s 130 6.140644 5 C s
14 -3.641614 1 C s 209 -2.607567 8 Na s
219 2.486958 8 Na px 74 -2.440358 3 C py
Vector 70 Occ=0.000000D+00 E= 2.122379D-01
MO Center= -4.4D-01, -2.0D-02, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.774413 1 C s 101 -15.523734 4 C s
72 -11.391013 3 C s 130 -11.240735 5 C s
73 10.021490 3 C px 131 9.585652 5 C px
43 8.363167 2 C s 159 7.994691 6 C s
160 8.018057 6 C px 44 7.515874 2 C px
Vector 71 Occ=0.000000D+00 E= 2.205555D-01
MO Center= -1.1D-01, 1.5D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 72.154742 2 C s 159 -69.539872 6 C s
103 -31.501904 4 C py 73 23.804847 3 C px
131 -23.621845 5 C px 16 -12.284769 1 C py
45 -7.831113 2 C py 161 -7.786936 6 C py
44 6.748194 2 C px 130 6.323311 5 C s
Vector 72 Occ=0.000000D+00 E= 2.214969D-01
MO Center= -1.6D-02, -1.6D-02, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.979571 1 C s 101 47.608608 4 C s
72 -30.119921 3 C s 130 -28.693016 5 C s
159 -28.566905 6 C s 43 -21.757467 2 C s
15 13.614071 1 C px 102 -13.341903 4 C px
161 -8.630074 6 C py 45 8.139945 2 C py
Vector 73 Occ=0.000000D+00 E= 2.402364D-01
MO Center= -2.3D-01, -6.1D-03, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 97.491885 4 C s 14 46.806523 1 C s
43 -46.277176 2 C s 159 -45.901791 6 C s
130 -17.417388 5 C s 132 -16.136295 5 C py
72 -16.017805 3 C s 74 14.819573 3 C py
102 -14.707382 4 C px 15 14.343458 1 C px
Vector 74 Occ=0.000000D+00 E= 2.464724D-01
MO Center= 8.2D-01, 3.5D-02, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 65.680477 3 C s 130 -65.721674 5 C s
159 35.491894 6 C s 43 -34.490827 2 C s
44 -13.432764 2 C px 160 13.158906 6 C px
103 -11.620185 4 C py 74 -10.662524 3 C py
132 -9.625013 5 C py 131 7.191506 5 C px
Vector 75 Occ=0.000000D+00 E= 2.544478D-01
MO Center= 1.4D+00, 6.9D-02, -9.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.317684 4 C s 43 -12.712257 2 C s
159 -12.397014 6 C s 14 7.716953 1 C s
102 -7.604044 4 C px 188 -5.861357 7 O s
44 -3.345769 2 C px 160 -3.140522 6 C px
131 -3.075137 5 C px 73 -3.044937 3 C px
Vector 76 Occ=0.000000D+00 E= 2.662737D-01
MO Center= -1.1D+00, -4.2D-02, 5.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 99.312095 1 C py 103 -94.441200 4 C py
73 90.685691 3 C px 160 -90.026998 6 C px
44 84.669847 2 C px 131 -84.980971 5 C px
45 53.946541 2 C py 132 -52.553455 5 C py
161 44.055161 6 C py 74 -42.922629 3 C py
Vector 77 Occ=0.000000D+00 E= 2.689746D-01
MO Center= -8.6D-02, -1.6D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.146154 4 C s 159 -16.114731 6 C s
14 -15.955441 1 C s 43 -15.978756 2 C s
131 -12.771196 5 C px 73 -10.691679 3 C px
161 7.582775 6 C py 45 -6.752219 2 C py
160 -5.431474 6 C px 102 5.078566 4 C px
Vector 78 Occ=0.000000D+00 E= 2.904983D-01
MO Center= 1.1D+00, 7.6D-02, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.495476 4 C s 43 -14.563779 2 C s
159 -14.195684 6 C s 73 -8.644957 3 C px
131 -7.809245 5 C px 97 -5.955114 4 C s
160 -4.917267 6 C px 44 -4.387967 2 C px
209 4.187394 8 Na s 75 4.024998 3 C pz
Vector 79 Occ=0.000000D+00 E= 2.914617D-01
MO Center= -1.1D+00, -4.1D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.172331 4 C s 14 -20.197351 1 C s
159 -16.237624 6 C s 43 -14.553165 2 C s
72 12.770577 3 C s 132 -12.710955 5 C py
44 -11.728075 2 C px 15 11.426517 1 C px
160 -11.256896 6 C px 74 11.105878 3 C py
Vector 80 Occ=0.000000D+00 E= 2.919654D-01
MO Center= -9.0D-02, -5.5D-02, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -28.410252 5 C s 72 25.949772 3 C s
103 -11.535739 4 C py 43 10.255567 2 C s
73 9.718710 3 C px 131 -8.656080 5 C px
159 -8.637671 6 C s 16 -8.396416 1 C py
160 7.196915 6 C px 45 6.857235 2 C py
Vector 81 Occ=0.000000D+00 E= 3.062554D-01
MO Center= -9.9D-01, -5.6D-02, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.303408 4 C s 14 27.764281 1 C s
130 -15.561777 5 C s 43 -15.384523 2 C s
15 12.455403 1 C px 72 -10.949824 3 C s
45 9.354772 2 C py 159 -8.094707 6 C s
161 -8.084242 6 C py 244 7.170036 9 H s
Vector 82 Occ=0.000000D+00 E= 3.074235D-01
MO Center= 2.2D-02, -5.2D-04, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -51.133494 6 C s 43 49.577999 2 C s
72 -36.947442 3 C s 130 35.256477 5 C s
74 19.039750 3 C py 132 17.653541 5 C py
16 -15.936602 1 C py 161 -11.739100 6 C py
45 -10.853478 2 C py 131 -10.127509 5 C px
Vector 83 Occ=0.000000D+00 E= 3.207174D-01
MO Center= 4.5D-02, 2.6D-03, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.655815 6 C py 130 -8.511589 5 C s
72 -8.451673 3 C s 14 8.303655 1 C s
45 8.247767 2 C py 15 7.307695 1 C px
101 7.185084 4 C s 274 6.502423 12 H s
264 6.467468 11 H s 284 -6.446910 13 H s
Vector 84 Occ=0.000000D+00 E= 3.236524D-01
MO Center= -1.0D+00, -4.6D-02, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.947426 2 C s 159 -21.848118 6 C s
44 17.959780 2 C px 160 -16.774305 6 C px
131 -14.521281 5 C px 73 14.405902 3 C px
72 -13.238333 3 C s 130 13.275869 5 C s
103 -11.729922 4 C py 16 10.560977 1 C py
Vector 85 Occ=0.000000D+00 E= 3.407743D-01
MO Center= 1.0D+00, 4.9D-02, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.280248 4 C s 15 10.216334 1 C px
159 -8.147687 6 C s 43 -7.923886 2 C s
244 6.406810 9 H s 44 -5.948807 2 C px
160 -5.919118 6 C px 188 -4.690656 7 O s
104 -4.000850 4 C pz 131 -3.657840 5 C px
Vector 86 Occ=0.000000D+00 E= 3.583111D-01
MO Center= 2.2D-02, 4.4D-03, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.546470 1 C s 130 -30.480823 5 C s
72 -29.626808 3 C s 101 24.479247 4 C s
15 21.875555 1 C px 102 -14.385079 4 C px
131 13.690384 5 C px 73 13.566783 3 C px
45 12.094375 2 C py 161 -11.594146 6 C py
Vector 87 Occ=0.000000D+00 E= 3.587591D-01
MO Center= 1.3D+00, 7.7D-02, 3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.362977 3 C s 130 -24.628696 5 C s
103 -21.733429 4 C py 43 10.570575 2 C s
159 -10.419752 6 C s 131 -9.021004 5 C px
73 8.416298 3 C px 126 -5.992459 5 C s
68 5.921073 3 C s 16 -4.412211 1 C py
Vector 88 Occ=0.000000D+00 E= 3.699698D-01
MO Center= -5.4D-01, -2.9D-02, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.072358 3 C s 130 -35.117867 5 C s
74 -20.778631 3 C py 132 -20.806212 5 C py
43 -19.986019 2 C s 159 19.901161 6 C s
45 14.057089 2 C py 161 13.969365 6 C py
103 -12.139281 4 C py 264 8.247647 11 H s
Vector 89 Occ=0.000000D+00 E= 3.778663D-01
MO Center= 1.1D+00, 5.3D-02, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.705057 1 C s 72 -12.201626 3 C s
130 -11.576906 5 C s 102 -9.146766 4 C px
45 7.571269 2 C py 161 -7.398077 6 C py
68 -6.000717 3 C s 126 -5.998283 5 C s
132 5.875766 5 C py 73 5.570002 3 C px
Vector 90 Occ=0.000000D+00 E= 3.909305D-01
MO Center= 9.2D-01, 5.0D-02, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 63.593730 4 C s 159 -30.078480 6 C s
43 -28.953045 2 C s 14 19.703180 1 C s
73 -10.003488 3 C px 131 -9.483974 5 C px
188 -9.236602 7 O s 15 9.139764 1 C px
44 -8.675358 2 C px 160 -8.389626 6 C px
Vector 91 Occ=0.000000D+00 E= 3.988370D-01
MO Center= 1.7D-01, 1.3D-02, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.318686 2 C s 159 -22.398959 6 C s
45 -12.268517 2 C py 161 -12.033466 6 C py
130 11.079316 5 C s 72 -10.522847 3 C s
16 -6.453540 1 C py 74 5.466758 3 C py
132 5.457463 5 C py 254 5.207515 10 H s
Vector 92 Occ=0.000000D+00 E= 4.118853D-01
MO Center= 7.7D-01, 1.9D-02, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.981792 1 C s 101 -8.996534 4 C s
130 -7.894405 5 C s 159 6.749135 6 C s
43 5.815761 2 C s 188 -5.348244 7 O s
72 -5.003363 3 C s 160 4.394107 6 C px
126 4.323483 5 C s 73 4.252577 3 C px
Vector 93 Occ=0.000000D+00 E= 4.176739D-01
MO Center= 8.5D-01, 6.6D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.538014 3 C s 130 -53.407787 5 C s
43 -18.506344 2 C s 159 17.882776 6 C s
103 -15.569380 4 C py 74 -12.004057 3 C py
132 -11.623844 5 C py 44 -9.172915 2 C px
160 8.746335 6 C px 16 -6.598133 1 C py
Vector 94 Occ=0.000000D+00 E= 4.412988D-01
MO Center= 3.5D-01, 1.5D-02, -5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.273341 1 C s 101 10.730708 4 C s
102 -7.373137 4 C px 72 -6.027497 3 C s
130 -5.893729 5 C s 45 5.626759 2 C py
161 -5.610148 6 C py 131 5.579485 5 C px
73 5.529911 3 C px 10 5.104488 1 C s
Vector 95 Occ=0.000000D+00 E= 4.523327D-01
MO Center= -7.5D-01, -3.5D-02, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.913028 4 C s 14 23.851467 1 C s
102 -9.625940 4 C px 43 -8.454564 2 C s
159 -8.452193 6 C s 72 -8.356477 3 C s
130 -8.265132 5 C s 161 -6.994352 6 C py
15 6.899009 1 C px 45 6.582483 2 C py
Vector 96 Occ=0.000000D+00 E= 4.698208D-01
MO Center= -6.9D-01, -3.7D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.696021 2 C s 155 -5.723142 6 C s
103 -5.490324 4 C py 159 5.108373 6 C s
43 -5.071068 2 C s 68 4.547399 3 C s
126 -4.491800 5 C s 16 2.348758 1 C py
35 -2.250073 2 C s 151 2.256475 6 C s
Vector 97 Occ=0.000000D+00 E= 5.024742D-01
MO Center= -1.2D+00, -5.1D-02, 5.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 24.591380 4 C py 73 -16.243167 3 C px
131 15.263344 5 C px 72 -13.306802 3 C s
130 13.315299 5 C s 132 11.731665 5 C py
159 11.164736 6 C s 43 -10.526822 2 C s
74 9.925907 3 C py 16 -8.733206 1 C py
center of mass
--------------
x = 0.11660090 y = 0.00578690 z = -0.07950102
moments of inertia (a.u.)
------------------
705.208345739082 -24.824272808209 335.992714081564
-24.824272808209 1201.163411588692 17.085032611464
335.992714081564 17.085032611464 1118.300634672670
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 -0.021085 -0.010543 -0.010543 0.000000
1 0 1 0 -0.030619 -0.015310 -0.015310 0.000000
1 0 0 1 -3.038876 -1.519438 -1.519438 -0.000000
2 2 0 0 -39.706790 -236.375267 -236.375267 433.043743
2 1 1 0 -0.422517 -6.315867 -6.315867 12.209218
2 1 0 1 -8.177434 81.836532 81.836532 -171.850499
2 0 2 0 -33.670892 -110.919534 -110.919534 188.168175
2 0 1 1 -0.353765 4.331561 4.331561 -9.016887
2 0 0 2 -23.784994 -108.773649 -108.773649 193.762304
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.934749 -0.209932 1.206603 0.014808 0.000834 -0.003115
2 C -2.742464 2.123086 1.096885 -0.012720 0.000451 0.001026
3 C -0.110189 2.248961 0.829867 0.019762 -0.025968 -0.000152
4 C 1.418807 0.086547 0.622772 0.010103 0.000506 -0.010611
5 C 0.141163 -2.230370 0.860972 0.016707 0.027937 -0.000363
6 C -2.488957 -2.396213 1.127272 -0.012513 -0.001899 0.001016
7 O 3.776580 0.215162 0.116023 -0.027632 -0.001493 0.010406
8 Na 2.478849 0.102024 -3.724958 -0.002670 -0.000129 -0.000018
9 H -5.973253 -0.322919 1.411430 -0.002495 -0.000137 0.000193
10 H -3.832496 3.853943 1.239295 -0.001027 0.001411 0.000520
11 H 0.774165 4.112590 0.789748 -0.001053 0.005759 0.000255
12 H 1.228568 -3.983639 0.846346 -0.000425 -0.005794 0.000321
13 H -3.378622 -4.236012 1.293304 -0.000844 -0.001479 0.000522
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 179.84 |
----------------------------------------
| WALL | 0.15 | 181.88 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -469.29637522 0.0D+00 0.02201 0.00479 0.00000 0.00000 3034.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.38767 -0.00797
2 Stretch 1 6 1.38766 -0.00792
3 Stretch 1 9 1.08581 0.00250
4 Stretch 2 3 1.40167 0.00747
5 Stretch 2 10 1.08505 0.00177
6 Stretch 3 4 1.40574 -0.01637
7 Stretch 3 11 1.09180 0.00475
8 Stretch 4 5 1.40578 -0.01634
9 Stretch 4 7 1.27799 -0.02201
10 Stretch 4 8 2.36813 -0.00365
11 Stretch 5 6 1.40167 0.00741
12 Stretch 5 12 1.09178 0.00470
13 Stretch 6 13 1.08500 0.00174
14 Stretch 7 8 2.14627 -0.00094
15 Bend 1 2 3 119.88975 -0.00350
16 Bend 1 2 10 120.42430 0.00167
17 Bend 1 6 5 119.88798 -0.00348
18 Bend 1 6 13 120.42628 0.00166
19 Bend 2 1 6 119.32770 -0.00103
20 Bend 2 1 9 120.32276 0.00051
21 Bend 2 3 4 122.76313 0.00275
22 Bend 2 3 11 118.08927 -0.00325
23 Bend 3 2 10 119.68180 0.00183
24 Bend 3 4 5 115.22309 0.00247
25 Bend 3 4 7 122.33955 -0.00119
26 Bend 3 4 8 102.07926 -0.00159
27 Bend 4 3 11 119.14722 0.00050
28 Bend 4 5 6 122.76390 0.00276
29 Bend 4 5 12 119.14596 0.00049
30 Bend 4 7 8 83.38778 0.00585
31 Bend 4 8 7 32.41653 -0.00953
32 Bend 5 4 7 122.33029 -0.00118
33 Bend 5 4 8 101.77403 -0.00158
34 Bend 5 6 13 119.68145 0.00182
35 Bend 6 1 9 120.32219 0.00051
36 Bend 6 5 12 118.08980 -0.00325
37 Bend 7 4 8 64.19569 0.00368
38 Torsion 1 2 3 4 1.04537 -0.00004
39 Torsion 1 2 3 11 -178.72830 -0.00028
40 Torsion 1 6 5 4 -1.09686 0.00003
41 Torsion 1 6 5 12 178.69008 0.00028
42 Torsion 2 1 6 5 -1.93177 -0.00027
43 Torsion 2 1 6 13 177.31281 -0.00021
44 Torsion 2 3 4 5 -3.82162 -0.00034
45 Torsion 2 3 4 7 172.49594 0.00131
46 Torsion 2 3 4 8 105.53656 -0.00214
47 Torsion 3 2 1 6 1.95653 0.00027
48 Torsion 3 2 1 9 -179.93943 0.00004
49 Torsion 3 4 5 6 3.84737 0.00035
50 Torsion 3 4 5 12 -175.93741 0.00010
51 Torsion 3 4 7 8 -88.22262 -0.00094
52 Torsion 3 4 8 7 120.27594 -0.00076
53 Torsion 4 3 2 10 -179.69192 0.00002
54 Torsion 4 5 6 13 179.65290 -0.00003
55 Torsion 5 4 3 11 175.94976 -0.00011
56 Torsion 5 4 7 8 87.83447 0.00096
57 Torsion 5 4 8 7 -120.39891 0.00078
58 Torsion 5 6 1 9 179.96417 -0.00004
59 Torsion 6 1 2 10 -177.30064 0.00021
60 Torsion 6 5 4 7 -172.47056 -0.00131
61 Torsion 6 5 4 8 -105.69337 0.00216
62 Torsion 7 4 3 11 -7.73268 0.00154
63 Torsion 7 4 5 12 7.74466 -0.00155
64 Torsion 8 4 3 11 -74.69206 -0.00191
65 Torsion 8 4 5 12 74.52184 0.00191
66 Torsion 9 1 2 10 0.80341 -0.00002
67 Torsion 9 1 6 13 -0.79125 0.00002
68 Torsion 10 2 3 11 0.53441 -0.00022
69 Torsion 12 5 6 13 -0.56017 0.00022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.18965E-07
Largest S eigenvalue : 9.18965E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.19D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 3018.2
Time prior to 1st pass: 3018.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2976315220 -8.21D+02 9.33D-04 9.51D-03 3087.1
d= 0,ls=0.0,diis 2 -469.2985075832 -8.76D-04 3.51D-04 1.43D-03 3155.9
d= 0,ls=0.0,diis 3 -469.2984081608 9.94D-05 2.52D-04 2.14D-03 3224.8
d= 0,ls=0.0,diis 4 -469.2986397889 -2.32D-04 5.61D-05 1.46D-04 3293.6
d= 0,ls=0.0,diis 5 -469.2986553178 -1.55D-05 1.40D-05 5.27D-06 3362.5
d= 0,ls=0.0,diis 6 -469.2986559323 -6.15D-07 2.96D-06 1.65D-07 3431.4
Total DFT energy = -469.298655932343
One electron energy = -1344.077634653149
Coulomb energy = 580.205297822409
Exchange-Corr. energy = -57.611315957248
Nuclear repulsion energy = 352.184996855645
Numeric. integr. density = 60.000033449020
Total iterative time = 413.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.249636D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658744 8 Na s 207 0.455098 8 Na s
205 -0.276382 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.186892D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.470501 8 Na pz 213 -0.422344 8 Na px
212 0.352116 8 Na pz 210 -0.315373 8 Na px
101 -0.189625 4 C s
Vector 11 Occ=2.000000D+00 E=-1.186379D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633798 8 Na py 211 0.473123 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.184483D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.471972 8 Na px 215 0.419396 8 Na pz
210 0.352872 8 Na px 212 0.314172 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.484736D-01
MO Center= 1.6D+00, 9.0D-02, 1.1D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.456633 7 O s 184 0.371344 7 O s
93 0.212646 4 C s 176 -0.159117 7 O s
Vector 14 Occ=2.000000D+00 E=-8.194124D-01
MO Center= -9.0D-01, -4.6D-02, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237952 2 C s 151 0.238040 6 C s
6 0.234982 1 C s 64 0.174118 3 C s
122 0.174171 5 C s
Vector 15 Occ=2.000000D+00 E=-7.238065D-01
MO Center= -7.1D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.257642 2 C s 151 -0.257510 6 C s
64 0.239169 3 C s 122 -0.239160 5 C s
Vector 16 Occ=2.000000D+00 E=-6.966795D-01
MO Center= -6.6D-01, -3.3D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292213 1 C s 93 -0.223783 4 C s
64 -0.185263 3 C s 122 -0.185145 5 C s
184 0.167899 7 O s 180 0.164571 7 O s
Vector 17 Occ=2.000000D+00 E=-5.836280D-01
MO Center= -6.0D-01, -2.9D-02, 5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.223897 3 C s 130 -0.223829 5 C s
35 0.201595 2 C s 151 -0.201674 6 C s
64 -0.198802 3 C s 122 0.198668 5 C s
103 -0.162278 4 C py
Vector 18 Occ=2.000000D+00 E=-5.623837D-01
MO Center= -7.0D-01, -3.4D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.243827 4 C s 6 0.210689 1 C s
Vector 19 Occ=2.000000D+00 E=-4.859657D-01
MO Center= -1.1D+00, -5.6D-02, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173446 1 C px 242 -0.154661 9 H s
Vector 20 Occ=2.000000D+00 E=-4.365162D-01
MO Center= -5.3D-01, -2.5D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.205241 3 C s 130 -0.205201 5 C s
103 -0.195309 4 C py 95 -0.187619 4 C py
8 -0.170585 1 C py 152 -0.167179 6 C px
36 0.159103 2 C px 65 -0.157203 3 C px
Vector 21 Occ=2.000000D+00 E=-4.320030D-01
MO Center= -5.8D-01, -2.8D-02, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.193934 4 C s
Vector 22 Occ=2.000000D+00 E=-3.983860D-01
MO Center= -7.8D-01, -3.9D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.157410 6 C py
Vector 23 Occ=2.000000D+00 E=-3.827370D-01
MO Center= 3.2D-01, 2.1D-02, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.223407 7 O px 14 -0.202053 1 C s
94 -0.198247 4 C px 184 0.198785 7 O s
7 -0.172990 1 C px 185 0.167511 7 O px
177 0.157909 7 O px 180 0.153824 7 O s
Vector 24 Occ=2.000000D+00 E=-3.728260D-01
MO Center= 3.2D-01, 2.1D-02, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.229104 4 C s 96 0.216187 4 C pz
183 0.155522 7 O pz 100 0.152219 4 C pz
Vector 25 Occ=2.000000D+00 E=-3.348459D-01
MO Center= -4.4D-01, -2.0D-02, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.181212 7 O px 7 0.153466 1 C px
152 -0.153902 6 C px 36 -0.152216 2 C px
Vector 26 Occ=2.000000D+00 E=-3.293179D-01
MO Center= -5.3D-01, -2.4D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.214446 3 C s 130 -0.214404 5 C s
8 0.177489 1 C py 103 -0.157229 4 C py
37 -0.152068 2 C py 95 -0.151084 4 C py
Vector 27 Occ=2.000000D+00 E=-2.998418D-01
MO Center= -2.6D-01, -1.1D-02, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220277 7 O pz 187 0.205476 7 O pz
9 -0.192816 1 C pz 14 -0.155508 1 C s
38 -0.153151 2 C pz 154 -0.153201 6 C pz
179 0.152394 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.383322D-01
MO Center= -6.7D-01, -3.3D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197395 2 C pz 154 -0.197187 6 C pz
67 0.194668 3 C pz 125 -0.194464 5 C pz
130 0.189789 5 C s 72 -0.188389 3 C s
71 0.176572 3 C pz 129 -0.176958 5 C pz
42 0.161052 2 C pz 158 -0.160758 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.131252D-01
MO Center= 1.6D+00, 9.4D-02, 1.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478056 3 C s 130 -0.477819 5 C s
182 -0.386868 7 O py 186 -0.387380 7 O py
103 -0.349030 4 C py 178 -0.271175 7 O py
73 0.180391 3 C px 131 -0.170662 5 C px
99 0.168179 4 C py
Vector 30 Occ=2.000000D+00 E=-1.803439D-01
MO Center= 1.7D-01, 1.3D-02, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.457542 4 C s 187 0.255273 7 O pz
183 0.248275 7 O pz 9 0.197125 1 C pz
13 0.193492 1 C pz 179 0.172497 7 O pz
43 -0.162320 2 C s 159 -0.162964 6 C s
71 -0.160411 3 C pz 129 -0.160374 5 C pz
Vector 31 Occ=0.000000D+00 E=-6.864923D-02
MO Center= 1.3D+00, 4.1D-02, -2.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.268113 4 C s 208 -1.058988 8 Na s
43 -0.572340 2 C s 159 -0.570879 6 C s
209 -0.410365 8 Na s 14 0.221090 1 C s
73 -0.215462 3 C px 104 -0.209720 4 C pz
131 -0.198728 5 C px 207 0.198307 8 Na s
Vector 32 Occ=0.000000D+00 E=-1.033461D-02
MO Center= 7.4D-01, 2.7D-02, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.601324 3 C s 130 -1.599935 5 C s
103 -1.152564 4 C py 131 -0.513565 5 C px
73 0.509233 3 C px 264 -0.453513 11 H s
274 0.452922 12 H s 223 0.400044 8 Na py
220 0.328371 8 Na py 227 0.292444 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.660205D-03
MO Center= -1.1D+00, -8.5D-02, -1.9D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.547418 4 C s 43 -0.774631 2 C s
159 -0.763025 6 C s 14 0.674633 1 C s
225 0.655771 8 Na s 226 -0.577357 8 Na px
15 0.436058 1 C px 274 -0.410625 12 H s
264 -0.405977 11 H s 102 -0.381396 4 C px
Vector 34 Occ=0.000000D+00 E= 2.362995D-03
MO Center= -1.8D-02, -5.2D-01, -6.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.076580 2 C s 159 -1.950598 6 C s
72 -1.325047 3 C s 130 1.298848 5 C s
131 -0.815246 5 C px 73 0.750656 3 C px
227 0.657259 8 Na py 161 -0.579876 6 C py
103 -0.575226 4 C py 74 0.560220 3 C py
Vector 35 Occ=0.000000D+00 E= 2.537411D-03
MO Center= 2.2D+00, 5.9D-01, -4.8D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.277753 8 Na s 209 1.222082 8 Na s
101 -0.951377 4 C s 159 0.716377 6 C s
228 0.609378 8 Na pz 208 0.605544 8 Na s
221 0.368006 8 Na pz 130 -0.302491 5 C s
254 -0.293331 10 H s 219 -0.290596 8 Na px
Vector 36 Occ=0.000000D+00 E= 6.759651D-03
MO Center= 9.1D-01, 4.9D-02, -3.8D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.926168 1 C s 228 0.912613 8 Na pz
72 -0.865601 3 C s 130 -0.853664 5 C s
102 -0.837787 4 C px 159 -0.834468 6 C s
43 -0.820197 2 C s 244 0.771873 9 H s
15 0.756088 1 C px 101 0.682184 4 C s
Vector 37 Occ=0.000000D+00 E= 1.889036D-02
MO Center= 1.6D+00, 7.5D-02, -1.2D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.913695 4 C s 222 -1.564600 8 Na px
226 1.429586 8 Na px 244 -1.187092 9 H s
104 -0.891333 4 C pz 15 -0.851872 1 C px
159 -0.678870 6 C s 14 0.665290 1 C s
43 -0.662967 2 C s 188 -0.600490 7 O s
Vector 38 Occ=0.000000D+00 E= 2.165048D-02
MO Center= 7.6D-01, 2.0D-02, -1.5D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.386973 3 C s 130 -3.395445 5 C s
103 -1.846214 4 C py 223 1.692787 8 Na py
227 -1.509030 8 Na py 161 0.866821 6 C py
45 0.852414 2 C py 132 -0.852181 5 C py
74 -0.756646 3 C py 43 -0.719518 2 C s
Vector 39 Occ=0.000000D+00 E= 2.328528D-02
MO Center= -2.4D-01, -1.4D-02, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.941621 4 C s 244 1.080719 9 H s
224 -1.027889 8 Na pz 102 0.994985 4 C px
15 0.898031 1 C px 209 -0.879193 8 Na s
17 -0.771674 1 C pz 43 -0.721156 2 C s
104 -0.719589 4 C pz 159 -0.722205 6 C s
Vector 40 Occ=0.000000D+00 E= 2.960119D-02
MO Center= -8.7D-01, -5.6D-02, -4.5D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.530097 10 H s 284 4.537194 13 H s
72 4.488847 3 C s 130 -4.485592 5 C s
161 3.078788 6 C py 45 2.808161 2 C py
44 -2.575353 2 C px 160 2.246418 6 C px
16 -1.657774 1 C py 43 1.632195 2 C s
Vector 41 Occ=0.000000D+00 E= 3.075550D-02
MO Center= -1.3D+00, -8.2D-02, -8.0D-01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.835285 9 H s 15 3.568273 1 C px
101 3.090660 4 C s 14 -2.639792 1 C s
43 -2.637630 2 C s 159 -2.625505 6 C s
132 -1.852131 5 C py 74 1.828758 3 C py
274 -1.474760 12 H s 264 -1.463897 11 H s
Vector 42 Occ=0.000000D+00 E= 3.445364D-02
MO Center= 1.2D+00, 4.6D-02, -2.0D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.597236 4 C s 14 4.146036 1 C s
43 -3.239989 2 C s 159 -3.247316 6 C s
224 2.951795 8 Na pz 102 -2.695136 4 C px
72 -2.542056 3 C s 130 -2.495042 5 C s
15 2.447309 1 C px 244 1.979622 9 H s
Vector 43 Occ=0.000000D+00 E= 3.988711D-02
MO Center= -3.5D-01, -1.3D-02, 2.4D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.035489 4 C s 14 7.234506 1 C s
15 4.933235 1 C px 264 -3.645293 11 H s
274 -3.651760 12 H s 244 3.464665 9 H s
254 -3.326091 10 H s 284 -3.327734 13 H s
102 -2.851385 4 C px 43 -2.539453 2 C s
Vector 44 Occ=0.000000D+00 E= 5.025396D-02
MO Center= 2.2D-01, 1.4D-02, 2.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.146453 2 C s 159 -13.142586 6 C s
72 -9.247501 3 C s 130 9.239900 5 C s
264 -7.974590 11 H s 274 7.998188 12 H s
74 7.372207 3 C py 132 6.851826 5 C py
161 -5.663283 6 C py 45 -5.371356 2 C py
Vector 45 Occ=0.000000D+00 E= 6.310868D-02
MO Center= -1.5D-01, -1.4D-02, -1.4D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -4.312897 9 H s 254 4.204722 10 H s
284 4.191329 13 H s 130 4.086942 5 C s
72 4.050285 3 C s 14 -3.568854 1 C s
15 -3.238241 1 C px 264 -3.162194 11 H s
274 -3.139791 12 H s 209 -2.984911 8 Na s
Vector 46 Occ=0.000000D+00 E= 6.935685D-02
MO Center= 2.4D-01, 2.8D-03, -1.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.161836 4 C s 209 -3.971281 8 Na s
264 3.875854 11 H s 274 3.877278 12 H s
244 3.531597 9 H s 254 -3.489905 10 H s
284 -3.478563 13 H s 43 -3.310556 2 C s
159 -3.221875 6 C s 221 -2.479243 8 Na pz
Vector 47 Occ=0.000000D+00 E= 7.357307D-02
MO Center= 7.3D-01, 3.2D-02, -5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.790726 4 C s 159 -3.679491 6 C s
43 -3.635635 2 C s 14 2.686760 1 C s
102 -2.536521 4 C px 222 -2.134311 8 Na px
219 1.861877 8 Na px 104 -1.353361 4 C pz
72 -1.312363 3 C s 130 -1.226681 5 C s
Vector 48 Occ=0.000000D+00 E= 8.340161D-02
MO Center= 1.3D+00, 5.3D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398948 2 C s 159 -5.342586 6 C s
130 4.805301 5 C s 72 -4.778307 3 C s
223 -2.689811 8 Na py 220 1.726729 8 Na py
227 1.243978 8 Na py 161 -1.218488 6 C py
45 -1.114201 2 C py 44 1.053981 2 C px
Vector 49 Occ=0.000000D+00 E= 9.262909D-02
MO Center= 3.2D-01, 1.0D-02, -4.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.435709 1 C s 102 -3.375267 4 C px
72 -2.617500 3 C s 130 -2.548831 5 C s
15 2.393430 1 C px 244 2.039100 9 H s
222 1.871284 8 Na px 209 -1.726089 8 Na s
131 1.690193 5 C px 104 1.677003 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.977509D-02
MO Center= -6.6D-01, -3.0D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.618964 4 C py 130 7.961625 5 C s
72 -7.901734 3 C s 73 -5.366948 3 C px
131 4.958784 5 C px 43 -4.849507 2 C s
159 4.718901 6 C s 160 3.092865 6 C px
44 -2.955439 2 C px 132 2.841150 5 C py
Vector 51 Occ=0.000000D+00 E= 1.006562D-01
MO Center= 9.3D-01, 4.5D-02, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.433480 4 C s 159 -3.225096 6 C s
43 -3.046301 2 C s 131 -2.865543 5 C px
73 -2.652802 3 C px 104 -2.454991 4 C pz
102 2.237668 4 C px 14 -2.195224 1 C s
221 -2.135389 8 Na pz 133 2.087092 5 C pz
Vector 52 Occ=0.000000D+00 E= 1.077759D-01
MO Center= -1.7D-01, -2.1D-02, -8.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.627859 4 C s 14 12.005214 1 C s
159 -8.870949 6 C s 43 -8.811953 2 C s
72 -5.555545 3 C s 130 -5.566014 5 C s
102 -5.146827 4 C px 209 4.935333 8 Na s
15 3.878821 1 C px 132 -3.049959 5 C py
Vector 53 Occ=0.000000D+00 E= 1.144634D-01
MO Center= 1.2D-01, 7.3D-04, 1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.850618 1 C s 101 30.370893 4 C s
72 -15.395817 3 C s 130 -15.369982 5 C s
43 -13.187951 2 C s 159 -13.160414 6 C s
15 10.493243 1 C px 102 -9.929343 4 C px
161 -6.608885 6 C py 45 6.536472 2 C py
Vector 54 Occ=0.000000D+00 E= 1.185281D-01
MO Center= -1.4D+00, -6.7D-02, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.721774 6 C s 43 15.641796 2 C s
72 -11.613698 3 C s 130 11.534637 5 C s
44 7.508373 2 C px 160 -7.230033 6 C px
131 -6.880816 5 C px 73 6.604699 3 C px
103 -5.890461 4 C py 284 -3.820743 13 H s
Vector 55 Occ=0.000000D+00 E= 1.335065D-01
MO Center= -2.4D+00, -1.3D-01, 5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.536738 4 C s 43 -14.405508 2 C s
159 -14.338738 6 C s 15 12.402531 1 C px
244 10.652282 9 H s 132 -7.723315 5 C py
14 7.533016 1 C s 74 7.386398 3 C py
130 -5.058988 5 C s 72 -4.875419 3 C s
Vector 56 Occ=0.000000D+00 E= 1.351929D-01
MO Center= -1.4D+00, -7.6D-02, 7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.269369 3 C s 130 -34.256420 5 C s
103 -13.808336 4 C py 43 -13.451071 2 C s
159 13.502474 6 C s 161 11.690392 6 C py
45 11.137178 2 C py 254 -9.159827 10 H s
284 9.172641 13 H s 132 -8.959522 5 C py
Vector 57 Occ=0.000000D+00 E= 1.406984D-01
MO Center= -4.3D-01, -3.6D-02, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -5.648395 3 C py 132 -5.520583 5 C py
16 5.453245 1 C py 44 5.131658 2 C px
274 -4.957863 12 H s 264 4.864285 11 H s
160 -4.767103 6 C px 254 3.910147 10 H s
284 -3.927731 13 H s 159 3.849446 6 C s
Vector 58 Occ=0.000000D+00 E= 1.421665D-01
MO Center= 3.0D-01, 3.7D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.465326 4 C s 43 -12.978619 2 C s
159 -12.417183 6 C s 14 10.238374 1 C s
130 -6.847960 5 C s 104 -6.399319 4 C pz
72 -6.241894 3 C s 73 -4.275966 3 C px
131 -4.110245 5 C px 15 3.636268 1 C px
Vector 59 Occ=0.000000D+00 E= 1.462249D-01
MO Center= -8.5D-01, -5.7D-02, -1.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.848209 4 C s 14 14.184557 1 C s
130 -5.347777 5 C s 45 4.657569 2 C py
43 -4.605037 2 C s 104 -4.495072 4 C pz
161 -4.469585 6 C py 72 -4.417141 3 C s
254 -4.289173 10 H s 284 -4.237748 13 H s
Vector 60 Occ=0.000000D+00 E= 1.480030D-01
MO Center= -1.1D+00, -4.6D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.179045 1 C s 101 11.526252 4 C s
72 -5.439030 3 C s 130 -5.020812 5 C s
45 4.499081 2 C py 161 -4.519318 6 C py
15 4.190576 1 C px 264 -3.992040 11 H s
274 -3.921542 12 H s 254 -3.797318 10 H s
Vector 61 Occ=0.000000D+00 E= 1.508584D-01
MO Center= 5.7D-02, 1.8D-03, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -37.620725 3 C s 130 37.605485 5 C s
159 -35.198850 6 C s 43 34.989320 2 C s
103 16.838513 4 C py 16 -13.037545 1 C py
132 12.595467 5 C py 74 12.508852 3 C py
45 -8.650159 2 C py 161 -8.374198 6 C py
Vector 62 Occ=0.000000D+00 E= 1.562999D-01
MO Center= -6.3D-01, -4.1D-02, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.798237 1 C px 131 5.695931 5 C px
244 5.276138 9 H s 73 5.011158 3 C px
102 -4.658145 4 C px 44 -4.617720 2 C px
274 -4.633339 12 H s 264 -4.505961 11 H s
160 -4.440754 6 C px 74 4.003583 3 C py
Vector 63 Occ=0.000000D+00 E= 1.576155D-01
MO Center= 6.4D-02, 2.1D-02, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.534607 2 C s 159 -27.627033 6 C s
74 11.913474 3 C py 161 -11.627940 6 C py
45 -11.196675 2 C py 132 10.834622 5 C py
264 -10.150497 11 H s 274 10.116484 12 H s
131 -10.002059 5 C px 72 -9.067741 3 C s
Vector 64 Occ=0.000000D+00 E= 1.659360D-01
MO Center= 2.3D-01, 1.7D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.018308 4 C s 102 5.492572 4 C px
209 -4.605825 8 Na s 221 -4.053435 8 Na pz
208 -2.547589 8 Na s 75 -2.440858 3 C pz
133 -2.405904 5 C pz 161 2.314264 6 C py
45 -2.167980 2 C py 14 2.150469 1 C s
Vector 65 Occ=0.000000D+00 E= 1.712126D-01
MO Center= -2.4D-01, -7.7D-03, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.130003 4 C py 131 11.093530 5 C px
73 -10.841749 3 C px 16 -9.201933 1 C py
44 -6.529318 2 C px 160 6.516650 6 C px
264 4.515550 11 H s 274 -4.459782 12 H s
72 -3.839213 3 C s 130 3.695587 5 C s
Vector 66 Occ=0.000000D+00 E= 1.781896D-01
MO Center= -1.4D+00, -7.4D-02, 6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.944218 1 C px 244 9.008674 9 H s
254 -8.620610 10 H s 284 -8.612657 13 H s
161 -8.536296 6 C py 45 8.148983 2 C py
14 7.732497 1 C s 130 -7.389393 5 C s
72 -7.328723 3 C s 264 7.143984 11 H s
Vector 67 Occ=0.000000D+00 E= 2.001561D-01
MO Center= -4.4D-01, -1.8D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.073263 3 C s 130 -56.517967 5 C s
103 -37.924180 4 C py 159 -23.524318 6 C s
43 23.115698 2 C s 73 18.751961 3 C px
132 -17.680509 5 C py 131 -17.258888 5 C px
74 -15.499211 3 C py 16 -14.514810 1 C py
Vector 68 Occ=0.000000D+00 E= 2.016407D-01
MO Center= -8.0D-01, -4.7D-02, 4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.451477 1 C s 101 -37.484635 4 C s
130 -32.460654 5 C s 72 -31.195740 3 C s
160 20.746191 6 C px 43 19.936757 2 C s
73 19.913818 3 C px 159 19.700288 6 C s
44 19.047449 2 C px 131 18.683822 5 C px
Vector 69 Occ=0.000000D+00 E= 2.083762D-01
MO Center= 6.4D-01, 2.2D-02, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.646956 4 C s 14 -15.485506 1 C s
72 12.321562 3 C s 130 11.791349 5 C s
208 -7.680344 8 Na s 104 -6.666707 4 C pz
221 -6.523729 8 Na pz 43 -4.721578 2 C s
159 -4.383013 6 C s 131 -4.348271 5 C px
Vector 70 Occ=0.000000D+00 E= 2.101703D-01
MO Center= -1.1D-01, -4.8D-03, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.678244 1 C s 101 -16.947628 4 C s
72 -13.501241 3 C s 130 -13.470189 5 C s
73 12.363559 3 C px 131 11.806782 5 C px
160 10.620252 6 C px 43 10.221112 2 C s
159 10.116173 6 C s 44 9.805583 2 C px
Vector 71 Occ=0.000000D+00 E= 2.199949D-01
MO Center= -6.0D-02, 7.0D-03, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.945921 2 C s 159 -68.872484 6 C s
103 -30.525734 4 C py 73 23.437341 3 C px
131 -23.080466 5 C px 16 -11.397050 1 C py
161 -7.566051 6 C py 44 7.110146 2 C px
130 7.144603 5 C s 45 -7.049205 2 C py
Vector 72 Occ=0.000000D+00 E= 2.222361D-01
MO Center= -2.9D-03, -3.7D-03, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.155932 1 C s 101 46.952187 4 C s
72 -29.777440 3 C s 130 -28.605649 5 C s
159 -25.100799 6 C s 43 -22.501945 2 C s
15 13.290729 1 C px 102 -13.090942 4 C px
45 8.040529 2 C py 161 -8.045095 6 C py
Vector 73 Occ=0.000000D+00 E= 2.394097D-01
MO Center= -2.3D-01, -6.5D-03, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 95.274632 4 C s 14 43.153129 1 C s
43 -43.190715 2 C s 159 -42.899229 6 C s
130 -17.159791 5 C s 72 -16.082457 3 C s
132 -15.817008 5 C py 102 -15.323663 4 C px
74 14.637411 3 C py 15 13.549555 1 C px
Vector 74 Occ=0.000000D+00 E= 2.471655D-01
MO Center= 8.3D-01, 3.7D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.474628 3 C s 130 -64.618179 5 C s
159 36.476201 6 C s 43 -35.781981 2 C s
44 -12.457799 2 C px 103 -12.337367 4 C py
160 12.049797 6 C px 74 -11.109159 3 C py
132 -10.257608 5 C py 161 6.822056 6 C py
Vector 75 Occ=0.000000D+00 E= 2.540875D-01
MO Center= 1.4D+00, 6.8D-02, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.380566 4 C s 43 -7.113092 2 C s
102 -7.145745 4 C px 159 -6.851090 6 C s
188 -5.269692 7 O s 14 4.733561 1 C s
219 2.979220 8 Na px 44 -2.371222 2 C px
161 -2.346025 6 C py 45 2.288359 2 C py
Vector 76 Occ=0.000000D+00 E= 2.662296D-01
MO Center= -1.1D+00, -3.7D-02, 5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 98.728558 1 C py 160 -91.341712 6 C px
103 -90.771447 4 C py 73 89.584043 3 C px
44 85.947224 2 C px 131 -83.953594 5 C px
45 55.065910 2 C py 132 -50.684091 5 C py
161 44.975502 6 C py 74 -41.214418 3 C py
Vector 77 Occ=0.000000D+00 E= 2.682414D-01
MO Center= 3.7D-02, -1.5D-02, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.516805 4 C s 159 -18.920737 6 C s
43 -18.635639 2 C s 14 -15.845158 1 C s
131 -14.142606 5 C px 73 -11.497278 3 C px
161 7.526610 6 C py 160 -6.961208 6 C px
45 -6.396835 2 C py 132 -4.990119 5 C py
Vector 78 Occ=0.000000D+00 E= 2.897320D-01
MO Center= 9.4D-01, 6.4D-02, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.882974 4 C s 43 -12.561810 2 C s
159 -11.950240 6 C s 73 -6.907924 3 C px
97 -6.310631 4 C s 131 -6.276373 5 C px
72 -5.650048 3 C s 14 5.242825 1 C s
104 -4.236644 4 C pz 209 3.869235 8 Na s
Vector 79 Occ=0.000000D+00 E= 2.906752D-01
MO Center= -1.0D+00, -4.5D-02, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.329981 4 C s 14 -18.693745 1 C s
159 -18.287639 6 C s 43 -13.679193 2 C s
72 12.579833 3 C s 44 -12.458437 2 C px
132 -12.314527 5 C py 15 12.155345 1 C px
74 10.647423 3 C py 160 -10.642990 6 C px
Vector 80 Occ=0.000000D+00 E= 2.909310D-01
MO Center= -1.4D-01, -4.1D-02, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.566142 5 C s 72 -21.895988 3 C s
43 -15.797682 2 C s 159 11.297035 6 C s
103 10.574930 4 C py 16 10.419177 1 C py
73 -10.294937 3 C px 160 -9.050940 6 C px
131 8.020457 5 C px 45 -5.798329 2 C py
Vector 81 Occ=0.000000D+00 E= 3.008217D-01
MO Center= -4.9D-01, -3.6D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.455406 1 C s 101 21.689935 4 C s
130 -11.429198 5 C s 72 -10.499591 3 C s
15 8.487162 1 C px 43 -8.066344 2 C s
45 7.686204 2 C py 161 -7.289243 6 C py
159 -5.478520 6 C s 284 -4.716976 13 H s
Vector 82 Occ=0.000000D+00 E= 3.051887D-01
MO Center= -6.0D-03, 3.0D-03, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.219285 2 C s 159 -49.399934 6 C s
72 -36.363651 3 C s 130 36.138375 5 C s
74 18.233266 3 C py 132 17.125932 5 C py
16 -15.093505 1 C py 45 -11.643669 2 C py
161 -11.645262 6 C py 131 -9.257656 5 C px
Vector 83 Occ=0.000000D+00 E= 3.185759D-01
MO Center= -1.1D-01, -1.8D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.286503 1 C s 72 -11.957566 3 C s
130 -11.788693 5 C s 101 11.185319 4 C s
161 -10.363796 6 C py 45 9.955138 2 C py
15 9.428385 1 C px 284 -7.326793 13 H s
254 -7.199025 10 H s 274 6.642539 12 H s
Vector 84 Occ=0.000000D+00 E= 3.224044D-01
MO Center= -1.1D+00, -4.0D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.690366 2 C s 159 -22.596324 6 C s
44 19.850076 2 C px 160 -18.783320 6 C px
73 16.087972 3 C px 131 -16.102360 5 C px
130 15.119114 5 C s 72 -15.032084 3 C s
103 -13.177276 4 C py 16 12.417693 1 C py
Vector 85 Occ=0.000000D+00 E= 3.398231D-01
MO Center= 8.7D-01, 4.3D-02, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.312941 4 C s 15 11.090912 1 C px
159 -8.719143 6 C s 43 -8.505880 2 C s
244 6.985373 9 H s 160 -6.393173 6 C px
44 -6.356766 2 C px 188 -4.741370 7 O s
243 3.758830 9 H s 104 -3.720026 4 C pz
Vector 86 Occ=0.000000D+00 E= 3.564391D-01
MO Center= -4.2D-02, 2.6D-03, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.332178 1 C s 72 -29.957360 3 C s
130 -30.075106 5 C s 101 21.341154 4 C s
15 21.013304 1 C px 131 14.173032 5 C px
73 13.772023 3 C px 102 -13.467120 4 C px
45 11.703334 2 C py 161 -11.120196 6 C py
Vector 87 Occ=0.000000D+00 E= 3.601257D-01
MO Center= 1.2D+00, 6.9D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 23.254316 4 C py 130 20.430085 5 C s
72 -20.307126 3 C s 159 12.988756 6 C s
43 -12.842487 2 C s 131 12.080216 5 C px
73 -11.815874 3 C px 68 -5.882015 3 C s
126 5.891904 5 C s 264 5.080676 11 H s
Vector 88 Occ=0.000000D+00 E= 3.709965D-01
MO Center= -4.2D-01, -2.3D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.269119 3 C s 130 -37.386572 5 C s
132 -21.383713 5 C py 74 -21.215313 3 C py
43 -20.899522 2 C s 159 20.784934 6 C s
103 -15.216104 4 C py 45 14.868016 2 C py
161 14.687887 6 C py 264 8.282874 11 H s
Vector 89 Occ=0.000000D+00 E= 3.778987D-01
MO Center= 1.2D+00, 5.8D-02, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.776273 1 C s 101 -12.581989 4 C s
72 -11.910966 3 C s 130 -11.407226 5 C s
102 -8.024427 4 C px 45 7.396618 2 C py
161 -7.067464 6 C py 132 6.664593 5 C py
73 6.548714 3 C px 43 6.075125 2 C s
Vector 90 Occ=0.000000D+00 E= 3.916547D-01
MO Center= 6.2D-01, 2.0D-02, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 63.843473 4 C s 159 -29.374916 6 C s
43 -27.545121 2 C s 14 20.282802 1 C s
15 9.487864 1 C px 72 -9.226268 3 C s
73 -9.054027 3 C px 44 -8.647444 2 C px
131 -8.524396 5 C px 188 -8.407296 7 O s
Vector 91 Occ=0.000000D+00 E= 3.953721D-01
MO Center= 1.7D-01, 2.6D-02, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.405992 2 C s 159 -18.580837 6 C s
45 -12.536707 2 C py 161 -12.025220 6 C py
16 -7.070794 1 C py 254 5.273364 10 H s
284 -4.981872 13 H s 132 4.325991 5 C py
74 4.017968 3 C py 103 -3.540428 4 C py
Vector 92 Occ=0.000000D+00 E= 4.103062D-01
MO Center= 9.9D-01, 2.8D-02, -2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.387273 1 C s 130 -7.172993 5 C s
188 -6.252265 7 O s 101 -5.058220 4 C s
159 4.900725 6 C s 72 -3.904414 3 C s
126 3.916659 5 C s 98 3.680777 4 C px
43 3.608149 2 C s 68 3.618674 3 C s
Vector 93 Occ=0.000000D+00 E= 4.155759D-01
MO Center= 1.0D+00, 7.7D-02, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.434719 3 C s 130 -53.411736 5 C s
43 -21.842403 2 C s 159 21.137841 6 C s
103 -15.691028 4 C py 74 -12.203695 3 C py
132 -11.884277 5 C py 44 -8.981604 2 C px
160 8.344867 6 C px 264 5.581481 11 H s
Vector 94 Occ=0.000000D+00 E= 4.364413D-01
MO Center= 3.8D-01, 1.8D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.186974 1 C s 101 15.886859 4 C s
102 -10.503811 4 C px 72 -9.834064 3 C s
130 -9.638615 5 C s 161 -8.015561 6 C py
45 7.954713 2 C py 131 6.745683 5 C px
73 6.654658 3 C px 15 5.485560 1 C px
Vector 95 Occ=0.000000D+00 E= 4.480959D-01
MO Center= -6.2D-01, -2.9D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.028490 4 C s 14 17.874182 1 C s
102 -7.492986 4 C px 72 -7.088392 3 C s
130 -7.000855 5 C s 43 -6.424069 2 C s
159 -6.421492 6 C s 15 5.648159 1 C px
161 -5.117196 6 C py 45 4.773857 2 C py
Vector 96 Occ=0.000000D+00 E= 4.686029D-01
MO Center= -6.2D-01, -3.1D-02, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.390946 4 C py 155 5.542401 6 C s
39 -5.513973 2 C s 159 -4.920053 6 C s
43 4.876713 2 C s 68 -4.508648 3 C s
126 4.458451 5 C s 130 3.765943 5 C s
72 -3.685765 3 C s 73 -3.196540 3 C px
Vector 97 Occ=0.000000D+00 E= 4.981254D-01
MO Center= -1.2D+00, -3.9D-02, 5.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 23.417254 4 C py 73 -14.782481 3 C px
131 14.469284 5 C px 130 13.352487 5 C s
72 -12.920045 3 C s 159 11.591379 6 C s
132 11.519284 5 C py 74 9.661855 3 C py
43 -9.014423 2 C s 160 8.137186 6 C px
Vector 98 Occ=0.000000D+00 E= 4.984329D-01
MO Center= -6.0D-01, -4.9D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.005352 4 C s 43 -12.964112 2 C s
97 -10.641598 4 C s 159 -10.658771 6 C s
15 7.152889 1 C px 73 -5.613562 3 C px
44 -5.227741 2 C px 102 -4.832040 4 C px
244 4.559137 9 H s 10 4.362304 1 C s
Vector 99 Occ=0.000000D+00 E= 5.052107D-01
MO Center= -2.7D-01, -2.0D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.848652 4 C s 43 -9.075631 2 C s
159 -9.056770 6 C s 14 8.930168 1 C s
10 -7.253638 1 C s 188 -5.128040 7 O s
72 -4.415195 3 C s 104 -4.394221 4 C pz
130 -4.345080 5 C s 131 -4.237625 5 C px
center of mass
--------------
x = 0.12533056 y = 0.00626133 z = -0.08019821
moments of inertia (a.u.)
------------------
709.463858873854 -25.351579446622 341.308012883506
-25.351579446622 1215.520742331027 17.371323564031
341.308012883506 17.371323564031 1136.086742503635
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 -0.070917 -0.271377 -0.271377 0.471837
1 0 1 0 -0.034301 -0.029997 -0.029997 0.025694
1 0 0 1 -3.019593 -1.489974 -1.489974 -0.039645
2 2 0 0 -39.860729 -240.007896 -240.007896 440.155062
2 1 1 0 -0.439901 -6.459170 -6.459170 12.478439
2 1 0 1 -8.255431 83.154174 83.154174 -174.563778
2 0 2 0 -33.604217 -111.869159 -111.869159 190.134101
2 0 1 1 -0.356713 4.403479 4.403479 -9.163670
2 0 0 2 -23.873507 -108.929295 -108.929295 193.985083
Line search:
step= 1.00 grad=-4.5D-03 hess= 2.2D-03 energy= -469.298656 mode=accept
new step= 1.00 predicted energy= -469.298656
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.09384803 -0.11169859 0.64546559
2 C 6.0000 -1.45268641 1.12411267 0.58121753
3 C 6.0000 -0.06923836 1.20699502 0.43805243
4 C 6.0000 0.75337615 0.04596737 0.33077502
5 C 6.0000 0.06573112 -1.19825337 0.45460328
6 C 6.0000 -1.31852613 -1.26878816 0.59729708
7 O 8.0000 2.03056515 0.11574933 0.05315072
8 Na 11.0000 1.33018634 0.05486416 -1.97129875
9 H 1.0000 -3.16853631 -0.17123765 0.75616304
10 H 1.0000 -2.02999461 2.03667198 0.65514161
11 H 1.0000 0.40594790 2.18158605 0.41433875
12 H 1.0000 0.64706892 -2.11380762 0.44423338
13 H 1.0000 -1.79022140 -2.23912636 0.68375915
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 352.1849968556
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4718371452 0.0256936038 -0.0396445066
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.18965E-07
Largest S eigenvalue : 9.18965E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.19D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 3435.3
Time prior to 1st pass: 3435.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2986559486 -8.21D+02 2.52D-06 7.52D-08 3504.5
d= 0,ls=0.0,diis 2 -469.2986559186 2.99D-08 1.64D-06 2.74D-07 3573.6
Total DFT energy = -469.298655918636
One electron energy = -1344.077715304834
Coulomb energy = 580.205354120535
Exchange-Corr. energy = -57.611291589982
Nuclear repulsion energy = 352.184996855645
Numeric. integr. density = 60.000033421452
Total iterative time = 138.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.249632D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658744 8 Na s 207 0.455098 8 Na s
205 -0.276382 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.186888D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.470493 8 Na pz 213 -0.422352 8 Na px
212 0.352111 8 Na pz 210 -0.315379 8 Na px
101 -0.189622 4 C s
Vector 11 Occ=2.000000D+00 E=-1.186376D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633798 8 Na py 211 0.473123 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.184479D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.471964 8 Na px 215 0.419404 8 Na pz
210 0.352867 8 Na px 212 0.314178 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.484688D-01
MO Center= 1.6D+00, 9.0D-02, 1.1D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.456623 7 O s 184 0.371335 7 O s
93 0.212656 4 C s 176 -0.159114 7 O s
Vector 14 Occ=2.000000D+00 E=-8.194056D-01
MO Center= -9.0D-01, -4.6D-02, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237938 2 C s 151 0.238030 6 C s
6 0.234961 1 C s 64 0.174133 3 C s
122 0.174189 5 C s
Vector 15 Occ=2.000000D+00 E=-7.238047D-01
MO Center= -7.1D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.257624 2 C s 151 -0.257489 6 C s
64 0.239187 3 C s 122 -0.239178 5 C s
Vector 16 Occ=2.000000D+00 E=-6.966773D-01
MO Center= -6.6D-01, -3.3D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292223 1 C s 93 -0.223775 4 C s
64 -0.185252 3 C s 122 -0.185133 5 C s
184 0.167896 7 O s 180 0.164570 7 O s
Vector 17 Occ=2.000000D+00 E=-5.836269D-01
MO Center= -6.0D-01, -2.9D-02, 5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.223898 3 C s 130 -0.223831 5 C s
35 0.201609 2 C s 151 -0.201690 6 C s
64 -0.198788 3 C s 122 0.198653 5 C s
103 -0.162280 4 C py
Vector 18 Occ=2.000000D+00 E=-5.623820D-01
MO Center= -7.0D-01, -3.4D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.243828 4 C s 6 0.210686 1 C s
Vector 19 Occ=2.000000D+00 E=-4.859632D-01
MO Center= -1.1D+00, -5.6D-02, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173437 1 C px 242 -0.154660 9 H s
Vector 20 Occ=2.000000D+00 E=-4.365130D-01
MO Center= -5.3D-01, -2.5D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.205238 3 C s 130 -0.205200 5 C s
103 -0.195303 4 C py 95 -0.187623 4 C py
8 -0.170580 1 C py 152 -0.167179 6 C px
36 0.159100 2 C px 65 -0.157203 3 C px
Vector 21 Occ=2.000000D+00 E=-4.320011D-01
MO Center= -5.8D-01, -2.8D-02, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.193931 4 C s
Vector 22 Occ=2.000000D+00 E=-3.983844D-01
MO Center= -7.8D-01, -3.9D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.157387 6 C py
Vector 23 Occ=2.000000D+00 E=-3.827294D-01
MO Center= 3.2D-01, 2.1D-02, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.223393 7 O px 14 -0.202057 1 C s
94 -0.198238 4 C px 184 0.198797 7 O s
7 -0.173000 1 C px 185 0.167496 7 O px
177 0.157899 7 O px 180 0.153830 7 O s
Vector 24 Occ=2.000000D+00 E=-3.728250D-01
MO Center= 3.2D-01, 2.1D-02, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.229093 4 C s 96 0.216194 4 C pz
183 0.155505 7 O pz 100 0.152225 4 C pz
Vector 25 Occ=2.000000D+00 E=-3.348406D-01
MO Center= -4.4D-01, -2.0D-02, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.181224 7 O px 7 0.153460 1 C px
152 -0.153895 6 C px 36 -0.152209 2 C px
Vector 26 Occ=2.000000D+00 E=-3.293158D-01
MO Center= -5.3D-01, -2.4D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.214421 3 C s 130 -0.214379 5 C s
8 0.177511 1 C py 103 -0.157205 4 C py
37 -0.152091 2 C py 95 -0.151071 4 C py
Vector 27 Occ=2.000000D+00 E=-2.998320D-01
MO Center= -2.6D-01, -1.1D-02, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220274 7 O pz 187 0.205473 7 O pz
9 -0.192815 1 C pz 14 -0.155501 1 C s
38 -0.153148 2 C pz 154 -0.153200 6 C pz
179 0.152392 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.383311D-01
MO Center= -6.7D-01, -3.3D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197384 2 C pz 154 -0.197175 6 C pz
67 0.194678 3 C pz 125 -0.194475 5 C pz
130 0.189787 5 C s 72 -0.188385 3 C s
71 0.176582 3 C pz 129 -0.176969 5 C pz
42 0.161043 2 C pz 158 -0.160748 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.131170D-01
MO Center= 1.6D+00, 9.4D-02, 1.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.478097 3 C s 130 -0.477859 5 C s
182 -0.386871 7 O py 186 -0.387382 7 O py
103 -0.349032 4 C py 178 -0.271177 7 O py
73 0.180374 3 C px 131 -0.170647 5 C px
99 0.168163 4 C py
Vector 30 Occ=2.000000D+00 E=-1.803409D-01
MO Center= 1.7D-01, 1.3D-02, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.457539 4 C s 187 0.255277 7 O pz
183 0.248280 7 O pz 9 0.197126 1 C pz
13 0.193494 1 C pz 179 0.172500 7 O pz
43 -0.162318 2 C s 159 -0.162965 6 C s
71 -0.160408 3 C pz 129 -0.160371 5 C pz
Vector 31 Occ=0.000000D+00 E=-6.864783D-02
MO Center= 1.3D+00, 4.1D-02, -2.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.268081 4 C s 208 -1.058968 8 Na s
43 -0.572349 2 C s 159 -0.570860 6 C s
209 -0.410320 8 Na s 14 0.221042 1 C s
73 -0.215481 3 C px 104 -0.209717 4 C pz
131 -0.198727 5 C px 207 0.198304 8 Na s
Vector 32 Occ=0.000000D+00 E=-1.033278D-02
MO Center= 7.4D-01, 2.7D-02, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.601061 3 C s 130 -1.599688 5 C s
103 -1.152649 4 C py 131 -0.513699 5 C px
73 0.509374 3 C px 264 -0.453544 11 H s
274 0.452985 12 H s 223 0.400039 8 Na py
220 0.328377 8 Na py 227 0.292511 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.659618D-03
MO Center= -1.1D+00, -8.5D-02, -1.9D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.547744 4 C s 43 -0.774807 2 C s
159 -0.763231 6 C s 14 0.674894 1 C s
225 0.655814 8 Na s 226 -0.577378 8 Na px
15 0.436202 1 C px 274 -0.410668 12 H s
264 -0.406049 11 H s 102 -0.381536 4 C px
Vector 34 Occ=0.000000D+00 E= 2.363650D-03
MO Center= -1.8D-02, -5.1D-01, -6.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.076404 2 C s 159 -1.950717 6 C s
72 -1.325162 3 C s 130 1.299015 5 C s
131 -0.815199 5 C px 73 0.750634 3 C px
227 0.657272 8 Na py 161 -0.579857 6 C py
103 -0.575144 4 C py 74 0.560259 3 C py
Vector 35 Occ=0.000000D+00 E= 2.537604D-03
MO Center= 2.2D+00, 5.9D-01, -4.8D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.277775 8 Na s 209 1.222169 8 Na s
101 -0.951298 4 C s 159 0.715729 6 C s
228 0.609440 8 Na pz 208 0.605591 8 Na s
221 0.368041 8 Na pz 130 -0.302151 5 C s
254 -0.293157 10 H s 219 -0.290587 8 Na px
Vector 36 Occ=0.000000D+00 E= 6.760042D-03
MO Center= 9.1D-01, 4.9D-02, -3.8D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.926060 1 C s 228 0.912633 8 Na pz
72 -0.865555 3 C s 130 -0.853611 5 C s
102 -0.837667 4 C px 159 -0.834377 6 C s
43 -0.820103 2 C s 244 0.771757 9 H s
15 0.755956 1 C px 101 0.682023 4 C s
Vector 37 Occ=0.000000D+00 E= 1.889100D-02
MO Center= 1.6D+00, 7.5D-02, -1.2D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.913264 4 C s 222 -1.564745 8 Na px
226 1.429610 8 Na px 244 -1.187421 9 H s
104 -0.891208 4 C pz 15 -0.852132 1 C px
159 -0.678663 6 C s 14 0.665478 1 C s
43 -0.662760 2 C s 188 -0.600416 7 O s
Vector 38 Occ=0.000000D+00 E= 2.164999D-02
MO Center= 7.6D-01, 2.0D-02, -1.5D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.387120 3 C s 130 -3.395486 5 C s
103 -1.846284 4 C py 223 1.692810 8 Na py
227 -1.509017 8 Na py 161 0.866912 6 C py
45 0.852415 2 C py 132 -0.852138 5 C py
74 -0.756649 3 C py 43 -0.719440 2 C s
Vector 39 Occ=0.000000D+00 E= 2.328758D-02
MO Center= -2.4D-01, -1.4D-02, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.941800 4 C s 244 1.080657 9 H s
224 -1.028099 8 Na pz 102 0.995273 4 C px
15 0.897904 1 C px 209 -0.879318 8 Na s
17 -0.771645 1 C pz 43 -0.721130 2 C s
104 -0.719830 4 C pz 159 -0.722276 6 C s
Vector 40 Occ=0.000000D+00 E= 2.960081D-02
MO Center= -8.7D-01, -5.6D-02, -4.5D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.530149 10 H s 284 4.537054 13 H s
72 4.488734 3 C s 130 -4.485462 5 C s
161 3.078670 6 C py 45 2.808187 2 C py
44 -2.575203 2 C px 160 2.246420 6 C px
16 -1.657764 1 C py 43 1.632710 2 C s
Vector 41 Occ=0.000000D+00 E= 3.075587D-02
MO Center= -1.3D+00, -8.2D-02, -8.0D-01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.835459 9 H s 15 3.568556 1 C px
101 3.091439 4 C s 14 -2.639246 1 C s
43 -2.637966 2 C s 159 -2.626011 6 C s
132 -1.852349 5 C py 74 1.828949 3 C py
274 -1.474959 12 H s 264 -1.464226 11 H s
Vector 42 Occ=0.000000D+00 E= 3.445486D-02
MO Center= 1.2D+00, 4.6D-02, -2.0D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.596973 4 C s 14 4.146211 1 C s
43 -3.239895 2 C s 159 -3.247015 6 C s
224 2.951728 8 Na pz 102 -2.695001 4 C px
72 -2.541968 3 C s 130 -2.495309 5 C s
15 2.446961 1 C px 244 1.979204 9 H s
Vector 43 Occ=0.000000D+00 E= 3.988665D-02
MO Center= -3.5D-01, -1.3D-02, 2.4D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.035202 4 C s 14 7.234658 1 C s
15 4.933167 1 C px 264 -3.645235 11 H s
274 -3.651805 12 H s 244 3.464565 9 H s
254 -3.326204 10 H s 284 -3.327712 13 H s
102 -2.851532 4 C px 43 -2.539422 2 C s
Vector 44 Occ=0.000000D+00 E= 5.025322D-02
MO Center= 2.2D-01, 1.4D-02, 2.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.146228 2 C s 159 -13.142498 6 C s
72 -9.247734 3 C s 130 9.239944 5 C s
264 -7.974509 11 H s 274 7.998097 12 H s
74 7.372236 3 C py 132 6.851823 5 C py
161 -5.663464 6 C py 45 -5.371409 2 C py
Vector 45 Occ=0.000000D+00 E= 6.310872D-02
MO Center= -1.5D-01, -1.4D-02, -1.4D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -4.313230 9 H s 254 4.205063 10 H s
284 4.191568 13 H s 130 4.087167 5 C s
72 4.050304 3 C s 14 -3.568997 1 C s
15 -3.238491 1 C px 264 -3.162574 11 H s
274 -3.139965 12 H s 209 -2.984556 8 Na s
Vector 46 Occ=0.000000D+00 E= 6.935747D-02
MO Center= 2.4D-01, 2.8D-03, -1.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.162582 4 C s 209 -3.971572 8 Na s
264 3.875608 11 H s 274 3.877005 12 H s
244 3.531324 9 H s 254 -3.489642 10 H s
284 -3.478277 13 H s 43 -3.310783 2 C s
159 -3.222193 6 C s 221 -2.479471 8 Na pz
Vector 47 Occ=0.000000D+00 E= 7.357297D-02
MO Center= 7.3D-01, 3.2D-02, -5.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.791421 4 C s 159 -3.679928 6 C s
43 -3.635888 2 C s 14 2.687255 1 C s
102 -2.536683 4 C px 222 -2.134206 8 Na px
219 1.861829 8 Na px 104 -1.353439 4 C pz
72 -1.312802 3 C s 130 -1.226890 5 C s
Vector 48 Occ=0.000000D+00 E= 8.340195D-02
MO Center= 1.3D+00, 5.2D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398950 2 C s 159 -5.342322 6 C s
130 4.805145 5 C s 72 -4.778186 3 C s
223 -2.689805 8 Na py 220 1.726712 8 Na py
227 1.243964 8 Na py 161 -1.218457 6 C py
45 -1.114197 2 C py 44 1.053964 2 C px
Vector 49 Occ=0.000000D+00 E= 9.262959D-02
MO Center= 3.2D-01, 1.0D-02, -4.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.435138 1 C s 102 -3.374809 4 C px
72 -2.617256 3 C s 130 -2.548529 5 C s
15 2.393375 1 C px 244 2.039080 9 H s
222 1.871395 8 Na px 209 -1.726158 8 Na s
131 1.689877 5 C px 104 1.676741 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.977584D-02
MO Center= -6.6D-01, -3.0D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.618694 4 C py 130 7.960758 5 C s
72 -7.900983 3 C s 73 -5.366715 3 C px
131 4.959064 5 C px 43 -4.849534 2 C s
159 4.719479 6 C s 160 3.093057 6 C px
44 -2.955433 2 C px 132 2.840727 5 C py
Vector 51 Occ=0.000000D+00 E= 1.006575D-01
MO Center= 9.3D-01, 4.5D-02, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.431759 4 C s 159 -3.223814 6 C s
43 -3.045842 2 C s 131 -2.865055 5 C px
73 -2.653242 3 C px 104 -2.454871 4 C pz
102 2.238185 4 C px 14 -2.196370 1 C s
221 -2.135347 8 Na pz 133 2.087010 5 C pz
Vector 52 Occ=0.000000D+00 E= 1.077774D-01
MO Center= -1.7D-01, -2.1D-02, -8.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.630417 4 C s 14 12.007770 1 C s
159 -8.871983 6 C s 43 -8.813024 2 C s
72 -5.556892 3 C s 130 -5.567240 5 C s
102 -5.147319 4 C px 209 4.935459 8 Na s
15 3.879549 1 C px 132 -3.050088 5 C py
Vector 53 Occ=0.000000D+00 E= 1.144638D-01
MO Center= 1.2D-01, 7.0D-04, 1.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.850118 1 C s 101 30.370656 4 C s
72 -15.395382 3 C s 130 -15.369769 5 C s
43 -13.187999 2 C s 159 -13.160067 6 C s
15 10.493281 1 C px 102 -9.928981 4 C px
161 -6.608648 6 C py 45 6.536278 2 C py
Vector 54 Occ=0.000000D+00 E= 1.185281D-01
MO Center= -1.4D+00, -6.7D-02, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.722422 6 C s 43 15.642059 2 C s
72 -11.614591 3 C s 130 11.535125 5 C s
44 7.508281 2 C px 160 -7.229991 6 C px
131 -6.880740 5 C px 73 6.604616 3 C px
103 -5.890142 4 C py 284 -3.820657 13 H s
Vector 55 Occ=0.000000D+00 E= 1.335068D-01
MO Center= -2.4D+00, -1.3D-01, 5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.535948 4 C s 43 -14.404934 2 C s
159 -14.338177 6 C s 15 12.402399 1 C px
244 10.652078 9 H s 132 -7.723491 5 C py
14 7.532728 1 C s 74 7.386473 3 C py
130 -5.058636 5 C s 72 -4.874918 3 C s
Vector 56 Occ=0.000000D+00 E= 1.351931D-01
MO Center= -1.4D+00, -7.6D-02, 7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.268215 3 C s 130 -34.255339 5 C s
103 -13.807642 4 C py 43 -13.450104 2 C s
159 13.501434 6 C s 161 11.689858 6 C py
45 11.136603 2 C py 254 -9.159632 10 H s
284 9.172502 13 H s 132 -8.958921 5 C py
Vector 57 Occ=0.000000D+00 E= 1.406984D-01
MO Center= -4.3D-01, -3.7D-02, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -5.648359 3 C py 132 -5.520445 5 C py
16 5.452840 1 C py 44 5.131596 2 C px
274 -4.958030 12 H s 264 4.864325 11 H s
160 -4.766973 6 C px 254 3.910076 10 H s
284 -3.927919 13 H s 159 3.849166 6 C s
Vector 58 Occ=0.000000D+00 E= 1.421666D-01
MO Center= 3.0D-01, 3.7D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.464158 4 C s 43 -12.978284 2 C s
159 -12.416995 6 C s 14 10.237563 1 C s
130 -6.847637 5 C s 104 -6.398497 4 C pz
72 -6.241823 3 C s 73 -4.275784 3 C px
131 -4.109915 5 C px 15 3.636780 1 C px
Vector 59 Occ=0.000000D+00 E= 1.462249D-01
MO Center= -8.5D-01, -5.7D-02, -1.5D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.843901 4 C s 14 14.176684 1 C s
130 -5.345636 5 C s 45 4.655084 2 C py
43 -4.604893 2 C s 104 -4.497232 4 C pz
161 -4.466974 6 C py 72 -4.414520 3 C s
254 -4.286948 10 H s 284 -4.235356 13 H s
Vector 60 Occ=0.000000D+00 E= 1.480023D-01
MO Center= -1.1D+00, -4.6D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.184544 1 C s 101 11.531075 4 C s
72 -5.439006 3 C s 130 -5.023453 5 C s
45 4.501536 2 C py 161 -4.521114 6 C py
15 4.189930 1 C px 264 -3.991797 11 H s
274 -3.921584 12 H s 254 -3.799596 10 H s
Vector 61 Occ=0.000000D+00 E= 1.508583D-01
MO Center= 5.7D-02, 1.9D-03, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -37.622088 3 C s 130 37.606606 5 C s
159 -35.202302 6 C s 43 34.992572 2 C s
103 16.837528 4 C py 16 -13.037710 1 C py
132 12.596945 5 C py 74 12.510608 3 C py
45 -8.651398 2 C py 161 -8.375709 6 C py
Vector 62 Occ=0.000000D+00 E= 1.562994D-01
MO Center= -6.3D-01, -4.1D-02, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.797540 1 C px 131 5.696485 5 C px
244 5.275567 9 H s 73 5.010195 3 C px
102 -4.657615 4 C px 44 -4.618038 2 C px
274 -4.634138 12 H s 264 -4.505438 11 H s
160 -4.440566 6 C px 74 4.003032 3 C py
Vector 63 Occ=0.000000D+00 E= 1.576147D-01
MO Center= 6.4D-02, 2.1D-02, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.530349 2 C s 159 -27.622621 6 C s
74 11.912562 3 C py 161 -11.627574 6 C py
45 -11.196113 2 C py 132 10.833236 5 C py
264 -10.150069 11 H s 274 10.115462 12 H s
131 -10.001517 5 C px 72 -9.064016 3 C s
Vector 64 Occ=0.000000D+00 E= 1.659363D-01
MO Center= 2.3D-01, 1.7D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.016826 4 C s 102 5.493337 4 C px
209 -4.605776 8 Na s 221 -4.053389 8 Na pz
208 -2.547531 8 Na s 75 -2.440978 3 C pz
133 -2.406026 5 C pz 161 2.314985 6 C py
45 -2.168727 2 C py 72 2.161422 3 C s
Vector 65 Occ=0.000000D+00 E= 1.712118D-01
MO Center= -2.4D-01, -7.7D-03, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.129102 4 C py 131 11.092175 5 C px
73 -10.840479 3 C px 16 -9.202494 1 C py
44 -6.528888 2 C px 160 6.516358 6 C px
264 4.514756 11 H s 274 -4.459131 12 H s
72 -3.840063 3 C s 130 3.696673 5 C s
Vector 66 Occ=0.000000D+00 E= 1.781896D-01
MO Center= -1.4D+00, -7.4D-02, 6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.945119 1 C px 244 9.009059 9 H s
254 -8.620937 10 H s 284 -8.612845 13 H s
161 -8.536580 6 C py 45 8.149474 2 C py
14 7.734988 1 C s 130 -7.390227 5 C s
72 -7.329468 3 C s 264 7.143712 11 H s
Vector 67 Occ=0.000000D+00 E= 2.001564D-01
MO Center= -4.4D-01, -1.8D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.075345 3 C s 130 -56.520330 5 C s
103 -37.925456 4 C py 159 -23.524339 6 C s
43 23.116036 2 C s 73 18.752426 3 C px
132 -17.680697 5 C py 131 -17.259129 5 C px
74 -15.499473 3 C py 16 -14.515168 1 C py
Vector 68 Occ=0.000000D+00 E= 2.016411D-01
MO Center= -8.0D-01, -4.7D-02, 4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.455272 1 C s 101 -37.487734 4 C s
130 -32.462141 5 C s 72 -31.198225 3 C s
160 20.747603 6 C px 43 19.937950 2 C s
73 19.915242 3 C px 159 19.701842 6 C s
44 19.048748 2 C px 131 18.685709 5 C px
Vector 69 Occ=0.000000D+00 E= 2.083757D-01
MO Center= 6.4D-01, 2.2D-02, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.637750 4 C s 14 -15.467760 1 C s
72 12.312982 3 C s 130 11.782964 5 C s
208 -7.681796 8 Na s 104 -6.669178 4 C pz
221 -6.524774 8 Na pz 43 -4.715581 2 C s
159 -4.378136 6 C s 131 -4.341719 5 C px
Vector 70 Occ=0.000000D+00 E= 2.101710D-01
MO Center= -1.1D-01, -4.8D-03, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.680588 1 C s 101 -16.952231 4 C s
72 -13.504175 3 C s 130 -13.473369 5 C s
73 12.363929 3 C px 131 11.807023 5 C px
160 10.620493 6 C px 43 10.222010 2 C s
159 10.115952 6 C s 44 9.805738 2 C px
Vector 71 Occ=0.000000D+00 E= 2.199952D-01
MO Center= -6.0D-02, 7.0D-03, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.947373 2 C s 159 -68.874006 6 C s
103 -30.523952 4 C py 73 23.436656 3 C px
131 -23.079974 5 C px 16 -11.397398 1 C py
161 -7.566773 6 C py 130 7.148373 5 C s
44 7.110172 2 C px 45 -7.049992 2 C py
Vector 72 Occ=0.000000D+00 E= 2.222357D-01
MO Center= -2.9D-03, -3.7D-03, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.157672 1 C s 101 46.955525 4 C s
72 -29.778059 3 C s 130 -28.606563 5 C s
159 -25.102372 6 C s 43 -22.503416 2 C s
15 13.291211 1 C px 102 -13.091612 4 C px
45 8.040792 2 C py 161 -8.045436 6 C py
Vector 73 Occ=0.000000D+00 E= 2.394096D-01
MO Center= -2.3D-01, -6.5D-03, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 95.272975 4 C s 14 43.152472 1 C s
43 -43.189790 2 C s 159 -42.898372 6 C s
130 -17.158981 5 C s 72 -16.082331 3 C s
132 -15.816946 5 C py 102 -15.323463 4 C px
74 14.637427 3 C py 15 13.549316 1 C px
Vector 74 Occ=0.000000D+00 E= 2.471663D-01
MO Center= 8.3D-01, 3.7D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.473076 3 C s 130 -64.616703 5 C s
159 36.472825 6 C s 43 -35.779115 2 C s
44 -12.458649 2 C px 103 -12.336732 4 C py
160 12.050632 6 C px 74 -11.107937 3 C py
132 -10.256458 5 C py 161 6.820780 6 C py
Vector 75 Occ=0.000000D+00 E= 2.540885D-01
MO Center= 1.4D+00, 6.8D-02, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.379758 4 C s 43 -7.112224 2 C s
102 -7.145358 4 C px 159 -6.851110 6 C s
188 -5.269775 7 O s 14 4.733114 1 C s
219 2.979189 8 Na px 44 -2.370974 2 C px
161 -2.346124 6 C py 45 2.288311 2 C py
Vector 76 Occ=0.000000D+00 E= 2.662293D-01
MO Center= -1.1D+00, -3.7D-02, 5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 98.728533 1 C py 160 -91.341758 6 C px
103 -90.772147 4 C py 73 89.584164 3 C px
44 85.947185 2 C px 131 -83.954052 5 C px
45 55.065790 2 C py 132 -50.684279 5 C py
161 44.975592 6 C py 74 -41.214500 3 C py
Vector 77 Occ=0.000000D+00 E= 2.682417D-01
MO Center= 3.7D-02, -1.5D-02, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.518689 4 C s 159 -18.921430 6 C s
43 -18.636470 2 C s 14 -15.844586 1 C s
131 -14.141511 5 C px 73 -11.499172 3 C px
161 7.525634 6 C py 160 -6.959740 6 C px
45 -6.397591 2 C py 132 -4.989386 5 C py
Vector 78 Occ=0.000000D+00 E= 2.897351D-01
MO Center= 9.4D-01, 6.4D-02, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.894077 4 C s 43 -12.568909 2 C s
159 -11.956451 6 C s 73 -6.911749 3 C px
97 -6.311661 4 C s 131 -6.278868 5 C px
72 -5.647077 3 C s 14 5.233705 1 C s
104 -4.234917 4 C pz 209 3.870046 8 Na s
Vector 79 Occ=0.000000D+00 E= 2.906752D-01
MO Center= -1.0D+00, -4.5D-02, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.324099 4 C s 14 -18.692554 1 C s
159 -18.280781 6 C s 43 -13.678637 2 C s
72 12.575076 3 C s 44 -12.455469 2 C px
132 -12.314657 5 C py 15 12.155521 1 C px
74 10.648720 3 C py 160 -10.643862 6 C px
Vector 80 Occ=0.000000D+00 E= 2.909314D-01
MO Center= -1.4D-01, -4.1D-02, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.565252 5 C s 72 -21.898603 3 C s
43 -15.792678 2 C s 159 11.302223 6 C s
103 10.575881 4 C py 16 10.418495 1 C py
73 -10.293030 3 C px 160 -9.047284 6 C px
131 8.023595 5 C px 45 -5.797127 2 C py
Vector 81 Occ=0.000000D+00 E= 3.008233D-01
MO Center= -4.9D-01, -3.6D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.455267 1 C s 101 21.682619 4 C s
130 -11.427910 5 C s 72 -10.499023 3 C s
15 8.482671 1 C px 43 -8.062065 2 C s
45 7.686123 2 C py 161 -7.289084 6 C py
159 -5.474736 6 C s 284 -4.716277 13 H s
Vector 82 Occ=0.000000D+00 E= 3.051897D-01
MO Center= -5.9D-03, 3.0D-03, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.220738 2 C s 159 -49.400973 6 C s
72 -36.364826 3 C s 130 36.139621 5 C s
74 18.234166 3 C py 132 17.127099 5 C py
16 -15.094042 1 C py 45 -11.643897 2 C py
161 -11.645497 6 C py 131 -9.257861 5 C px
Vector 83 Occ=0.000000D+00 E= 3.185758D-01
MO Center= -1.1D-01, -1.8D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.288911 1 C s 72 -11.959116 3 C s
130 -11.789314 5 C s 101 11.189815 4 C s
161 -10.364914 6 C py 45 9.955576 2 C py
15 9.430452 1 C px 284 -7.327886 13 H s
254 -7.199327 10 H s 274 6.642434 12 H s
Vector 84 Occ=0.000000D+00 E= 3.224056D-01
MO Center= -1.1D+00, -4.0D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.692310 2 C s 159 -22.597929 6 C s
44 19.850086 2 C px 160 -18.783046 6 C px
73 16.088326 3 C px 131 -16.102686 5 C px
130 15.120733 5 C s 72 -15.032641 3 C s
103 -13.177381 4 C py 16 12.417117 1 C py
Vector 85 Occ=0.000000D+00 E= 3.398249D-01
MO Center= 8.7D-01, 4.3D-02, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.313608 4 C s 15 11.091308 1 C px
159 -8.719384 6 C s 43 -8.506343 2 C s
244 6.985478 9 H s 160 -6.392857 6 C px
44 -6.356633 2 C px 188 -4.741544 7 O s
243 3.758891 9 H s 104 -3.720055 4 C pz
Vector 86 Occ=0.000000D+00 E= 3.564406D-01
MO Center= -4.2D-02, 2.6D-03, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.331397 1 C s 72 -29.956836 3 C s
130 -30.074405 5 C s 101 21.343673 4 C s
15 21.013681 1 C px 131 14.172381 5 C px
73 13.771247 3 C px 102 -13.466732 4 C px
45 11.702873 2 C py 161 -11.120005 6 C py
Vector 87 Occ=0.000000D+00 E= 3.601255D-01
MO Center= 1.2D+00, 6.9D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 23.250400 4 C py 130 20.424820 5 C s
72 -20.301816 3 C s 159 12.989779 6 C s
43 -12.843338 2 C s 131 12.078691 5 C px
73 -11.813964 3 C px 68 -5.881808 3 C s
126 5.891659 5 C s 264 5.081588 11 H s
Vector 88 Occ=0.000000D+00 E= 3.709973D-01
MO Center= -4.2D-01, -2.3D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.270867 3 C s 130 -37.388463 5 C s
132 -21.383168 5 C py 74 -21.214442 3 C py
43 -20.896100 2 C s 159 20.781348 6 C s
103 -15.219670 4 C py 45 14.868353 2 C py
161 14.688151 6 C py 264 8.281775 11 H s
Vector 89 Occ=0.000000D+00 E= 3.779013D-01
MO Center= 1.2D+00, 5.8D-02, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.779564 1 C s 101 -12.580571 4 C s
72 -11.912400 3 C s 130 -11.408876 5 C s
102 -8.025125 4 C px 45 7.397193 2 C py
161 -7.067837 6 C py 132 6.664164 5 C py
73 6.549486 3 C px 43 6.074399 2 C s
Vector 90 Occ=0.000000D+00 E= 3.916567D-01
MO Center= 6.2D-01, 2.0D-02, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 63.843267 4 C s 159 -29.374956 6 C s
43 -27.545004 2 C s 14 20.281753 1 C s
15 9.487502 1 C px 72 -9.225794 3 C s
73 -9.054278 3 C px 44 -8.647556 2 C px
131 -8.524694 5 C px 188 -8.407226 7 O s
Vector 91 Occ=0.000000D+00 E= 3.953739D-01
MO Center= 1.7D-01, 2.6D-02, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.405776 2 C s 159 -18.580402 6 C s
45 -12.536137 2 C py 161 -12.024686 6 C py
16 -7.070002 1 C py 254 5.273363 10 H s
284 -4.981858 13 H s 132 4.325207 5 C py
74 4.017214 3 C py 103 -3.541760 4 C py
Vector 92 Occ=0.000000D+00 E= 4.103082D-01
MO Center= 9.9D-01, 2.8D-02, -2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.388824 1 C s 130 -7.174020 5 C s
188 -6.252386 7 O s 101 -5.057147 4 C s
159 4.900435 6 C s 72 -3.904798 3 C s
126 3.916819 5 C s 98 3.680782 4 C px
43 3.607727 2 C s 68 3.618781 3 C s
Vector 93 Occ=0.000000D+00 E= 4.155790D-01
MO Center= 1.0D+00, 7.7D-02, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.434257 3 C s 130 -53.411164 5 C s
43 -21.841415 2 C s 159 21.136869 6 C s
103 -15.691221 4 C py 74 -12.203382 3 C py
132 -11.883991 5 C py 44 -8.981497 2 C px
160 8.344768 6 C px 264 5.581298 11 H s
Vector 94 Occ=0.000000D+00 E= 4.364428D-01
MO Center= 3.8D-01, 1.8D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.185642 1 C s 101 15.886137 4 C s
102 -10.503377 4 C px 72 -9.833665 3 C s
130 -9.638029 5 C s 161 -8.015088 6 C py
45 7.954289 2 C py 131 6.745485 5 C px
73 6.654474 3 C px 15 5.485130 1 C px
Vector 95 Occ=0.000000D+00 E= 4.480984D-01
MO Center= -6.2D-01, -2.9D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.028834 4 C s 14 17.875557 1 C s
102 -7.493793 4 C px 72 -7.088723 3 C s
130 -7.001216 5 C s 43 -6.424030 2 C s
159 -6.421286 6 C s 15 5.648329 1 C px
161 -5.117609 6 C py 45 4.774269 2 C py
Vector 96 Occ=0.000000D+00 E= 4.686033D-01
MO Center= -6.2D-01, -3.1D-02, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.391221 4 C py 155 5.542172 6 C s
39 -5.513750 2 C s 159 -4.919369 6 C s
43 4.876076 2 C s 68 -4.508817 3 C s
126 4.458697 5 C s 130 3.765579 5 C s
72 -3.685558 3 C s 73 -3.196733 3 C px
Vector 97 Occ=0.000000D+00 E= 4.981277D-01
MO Center= -1.2D+00, -3.9D-02, 5.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 23.416312 4 C py 73 -14.779516 3 C px
131 14.470571 5 C px 130 13.353876 5 C s
72 -12.919140 3 C s 159 11.597118 6 C s
132 11.519419 5 C py 74 9.660820 3 C py
43 -9.007466 2 C s 160 8.138889 6 C px
Vector 98 Occ=0.000000D+00 E= 4.984333D-01
MO Center= -6.0D-01, -5.0D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.007511 4 C s 43 -12.970306 2 C s
97 -10.640569 4 C s 159 -10.654096 6 C s
15 7.152657 1 C px 73 -5.621927 3 C px
44 -5.231218 2 C px 102 -4.832693 4 C px
244 4.558526 9 H s 10 4.361080 1 C s
Vector 99 Occ=0.000000D+00 E= 5.052111D-01
MO Center= -2.7D-01, -2.0D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.842031 4 C s 43 -9.072276 2 C s
159 -9.053750 6 C s 14 8.931279 1 C s
10 -7.254061 1 C s 188 -5.128182 7 O s
72 -4.415709 3 C s 104 -4.393590 4 C pz
130 -4.346108 5 C s 131 -4.236721 5 C px
center of mass
--------------
x = 0.12533056 y = 0.00626133 z = -0.08019821
moments of inertia (a.u.)
------------------
709.463858873854 -25.351579446622 341.308012883506
-25.351579446622 1215.520742331027 17.371323564031
341.308012883506 17.371323564031 1136.086742503635
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 -0.071113 -0.271475 -0.271475 0.471837
1 0 1 0 -0.034295 -0.029994 -0.029994 0.025694
1 0 0 1 -3.019688 -1.490022 -1.490022 -0.039645
2 2 0 0 -39.859856 -240.007459 -240.007459 440.155062
2 1 1 0 -0.439855 -6.459147 -6.459147 12.478439
2 1 0 1 -8.255603 83.154087 83.154087 -174.563778
2 0 2 0 -33.604737 -111.869419 -111.869419 190.134101
2 0 1 1 -0.356699 4.403486 4.403486 -9.163670
2 0 0 2 -23.873805 -108.929444 -108.929444 193.985083
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.956799 -0.211080 1.219753 0.002425 0.000150 -0.001432
2 C -2.745179 2.124265 1.098342 -0.003971 0.002261 -0.000064
3 C -0.130842 2.280890 0.827799 0.003231 -0.003315 0.001711
4 C 1.423674 0.086866 0.625074 -0.001452 -0.000166 -0.005890
5 C 0.124214 -2.264371 0.859076 0.002798 0.003693 0.001745
6 C -2.491653 -2.397662 1.128728 -0.003661 -0.002712 -0.000047
7 O 3.837212 0.218735 0.100440 0.005930 0.000372 0.002698
8 Na 2.513688 0.103678 -3.725214 -0.002731 -0.000136 0.000321
9 H -5.987665 -0.323592 1.428941 -0.000677 -0.000039 -0.000019
10 H -3.836134 3.848752 1.238038 0.000464 -0.000343 0.000262
11 H 0.767130 4.122600 0.782987 -0.001469 0.001263 0.000230
12 H 1.222783 -3.994517 0.839479 -0.001308 -0.001421 0.000240
13 H -3.383028 -4.231335 1.292117 0.000421 0.000392 0.000245
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 177.49 |
----------------------------------------
| WALL | 0.15 | 177.92 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -469.29865592 -2.3D-03 0.00330 0.00080 0.01580 0.06057 3798.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39372 -0.00013
2 Stretch 1 6 1.39366 -0.00010
3 Stretch 1 9 1.08201 0.00067
4 Stretch 2 3 1.39330 0.00244
5 Stretch 2 10 1.08237 -0.00052
6 Stretch 3 4 1.42695 0.00018
7 Stretch 3 11 1.08452 0.00049
8 Stretch 4 5 1.42698 0.00019
9 Stretch 4 7 1.30888 0.00330
10 Stretch 4 8 2.37325 -0.00062
11 Stretch 5 6 1.39338 0.00242
12 Stretch 5 12 1.08457 0.00050
13 Stretch 6 13 1.08237 -0.00052
14 Stretch 7 8 2.14304 0.00080
15 Bend 1 2 3 120.94845 -0.00040
16 Bend 1 2 10 119.93857 0.00030
17 Bend 1 6 5 120.94320 -0.00040
18 Bend 1 6 13 119.94109 0.00030
19 Bend 2 1 6 118.59814 0.00047
20 Bend 2 1 9 120.69253 -0.00024
21 Bend 2 3 4 122.12248 0.00055
22 Bend 2 3 11 119.39028 -0.00129
23 Bend 3 2 10 119.10869 0.00010
24 Bend 3 4 5 115.15768 -0.00079
25 Bend 3 4 7 122.35037 0.00040
26 Bend 3 4 8 102.12158 -0.00003
27 Bend 4 3 11 118.48548 0.00075
28 Bend 4 5 6 122.12432 0.00055
29 Bend 4 5 12 118.48445 0.00075
30 Bend 4 7 8 83.10520 -0.00235
31 Bend 4 8 7 33.19723 0.00163
32 Bend 5 4 7 122.35165 0.00042
33 Bend 5 4 8 101.80394 -0.00001
34 Bend 5 6 13 119.11127 0.00010
35 Bend 6 1 9 120.69068 -0.00024
36 Bend 6 5 12 119.38945 -0.00129
37 Bend 7 4 8 63.69757 0.00071
38 Torsion 1 2 3 4 0.94438 0.00010
39 Torsion 1 2 3 11 -178.56446 -0.00014
40 Torsion 1 6 5 4 -0.98339 -0.00010
41 Torsion 1 6 5 12 178.52409 0.00014
42 Torsion 2 1 6 5 -1.57286 -0.00025
43 Torsion 2 1 6 13 177.65397 -0.00024
44 Torsion 2 3 4 5 -3.29627 -0.00038
45 Torsion 2 3 4 7 172.48989 0.00009
46 Torsion 2 3 4 8 106.09561 -0.00072
47 Torsion 3 2 1 6 1.59204 0.00025
48 Torsion 3 2 1 9 -179.96788 0.00002
49 Torsion 3 4 5 6 3.31558 0.00038
50 Torsion 3 4 5 12 -176.19618 0.00015
51 Torsion 3 4 7 8 -87.94788 -0.00022
52 Torsion 3 4 8 7 120.28786 0.00043
53 Torsion 4 3 2 10 -179.81010 0.00010
54 Torsion 4 5 6 13 179.78347 -0.00011
55 Torsion 5 4 3 11 176.21685 -0.00015
56 Torsion 5 4 7 8 87.53659 0.00023
57 Torsion 5 4 8 7 -120.43182 -0.00044
58 Torsion 5 6 1 9 179.98703 -0.00002
59 Torsion 6 1 2 10 -177.64726 0.00025
60 Torsion 6 5 4 7 -172.47052 -0.00009
61 Torsion 6 5 4 8 -106.26648 0.00073
62 Torsion 7 4 3 11 -7.99700 0.00032
63 Torsion 7 4 5 12 8.01772 -0.00032
64 Torsion 8 4 3 11 -74.39128 -0.00049
65 Torsion 8 4 5 12 74.22176 0.00049
66 Torsion 9 1 2 10 0.79282 0.00002
67 Torsion 9 1 6 13 -0.78614 -0.00002
68 Torsion 10 2 3 11 0.68105 -0.00014
69 Torsion 12 5 6 13 -0.70906 0.00014
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.09905E-07
Largest S eigenvalue : 9.09905E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.10D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 3781.2
Time prior to 1st pass: 3781.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2988195313 -8.22D+02 2.55D-04 5.10D-04 3850.0
d= 0,ls=0.0,diis 2 -469.2988803891 -6.09D-05 3.50D-05 1.72D-05 3918.8
d= 0,ls=0.0,diis 3 -469.2988782074 2.18D-06 2.87D-05 3.75D-05 3987.7
d= 0,ls=0.0,diis 4 -469.2988824396 -4.23D-06 8.18D-06 2.87D-06 4056.5
d= 0,ls=0.0,diis 5 -469.2988826921 -2.53D-07 2.32D-06 2.10D-07 4125.3
Total DFT energy = -469.298882692128
One electron energy = -1344.389414465508
Coulomb energy = 580.369423178801
Exchange-Corr. energy = -57.616428206727
Nuclear repulsion energy = 352.337536801306
Numeric. integr. density = 60.000031125557
Total iterative time = 344.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.249688D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658742 8 Na s 207 0.455103 8 Na s
205 -0.276381 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.186937D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.466911 8 Na pz 213 0.426316 8 Na px
212 -0.349434 8 Na pz 210 0.318340 8 Na px
101 0.190491 4 C s
Vector 11 Occ=2.000000D+00 E=-1.186434D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633802 8 Na py 211 0.473125 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.184549D+00
MO Center= 1.3D+00, 5.6D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.468405 8 Na px 215 0.423323 8 Na pz
210 0.350200 8 Na px 212 0.317115 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.497432D-01
MO Center= 1.6D+00, 9.0D-02, 1.2D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.456770 7 O s 184 0.370305 7 O s
93 0.212798 4 C s 176 -0.159141 7 O s
Vector 14 Occ=2.000000D+00 E=-8.192403D-01
MO Center= -9.0D-01, -4.6D-02, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238467 2 C s 151 0.238552 6 C s
6 0.234015 1 C s 64 0.173869 3 C s
122 0.173909 5 C s
Vector 15 Occ=2.000000D+00 E=-7.241406D-01
MO Center= -7.1D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.257149 2 C s 151 -0.257036 6 C s
64 0.240066 3 C s 122 -0.240021 5 C s
Vector 16 Occ=2.000000D+00 E=-6.958364D-01
MO Center= -6.7D-01, -3.3D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293467 1 C s 93 -0.222545 4 C s
64 -0.185188 3 C s 122 -0.185120 5 C s
184 0.167089 7 O s 180 0.163897 7 O s
Vector 17 Occ=2.000000D+00 E=-5.834991D-01
MO Center= -6.0D-01, -2.9D-02, 5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226192 3 C s 130 -0.226131 5 C s
35 0.202289 2 C s 151 -0.202345 6 C s
64 -0.197666 3 C s 122 0.197543 5 C s
103 -0.161171 4 C py
Vector 18 Occ=2.000000D+00 E=-5.617841D-01
MO Center= -6.9D-01, -3.4D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.245258 4 C s 6 0.209603 1 C s
Vector 19 Occ=2.000000D+00 E=-4.861224D-01
MO Center= -1.1D+00, -5.6D-02, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172506 1 C px 242 -0.153810 9 H s
Vector 20 Occ=2.000000D+00 E=-4.365424D-01
MO Center= -5.4D-01, -2.6D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.205068 3 C s 130 -0.205043 5 C s
103 -0.188909 4 C py 95 -0.185094 4 C py
8 -0.170405 1 C py 152 -0.168997 6 C px
36 0.161113 2 C px 65 -0.158234 3 C px
Vector 21 Occ=2.000000D+00 E=-4.314003D-01
MO Center= -5.6D-01, -2.7D-02, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.196359 4 C s
Vector 22 Occ=2.000000D+00 E=-3.985834D-01
MO Center= -7.6D-01, -3.7D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156306 6 C py
Vector 23 Occ=2.000000D+00 E=-3.829240D-01
MO Center= 2.7D-01, 1.8D-02, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.219369 7 O px 14 -0.197562 1 C s
94 -0.196694 4 C px 184 0.195052 7 O s
7 -0.175153 1 C px 185 0.164261 7 O px
177 0.155132 7 O px 180 0.150805 7 O s
Vector 24 Occ=2.000000D+00 E=-3.729192D-01
MO Center= 3.2D-01, 2.2D-02, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.225860 4 C s 96 0.216060 4 C pz
183 0.156129 7 O pz 100 0.151561 4 C pz
Vector 25 Occ=2.000000D+00 E=-3.356149D-01
MO Center= -4.2D-01, -1.9D-02, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.183363 7 O px 152 -0.153850 6 C px
36 -0.152363 2 C px 7 0.151506 1 C px
Vector 26 Occ=2.000000D+00 E=-3.287750D-01
MO Center= -5.4D-01, -2.4D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.219867 3 C s 130 -0.219841 5 C s
8 0.177888 1 C py 103 -0.160831 4 C py
37 -0.153870 2 C py 95 -0.151087 4 C py
Vector 27 Occ=2.000000D+00 E=-2.998065D-01
MO Center= -2.6D-01, -1.1D-02, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220279 7 O pz 187 0.205631 7 O pz
9 -0.192307 1 C pz 14 -0.153419 1 C s
38 -0.153359 2 C pz 154 -0.153413 6 C pz
179 0.152366 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.386340D-01
MO Center= -6.7D-01, -3.3D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197210 2 C pz 154 -0.197013 6 C pz
67 0.194945 3 C pz 125 -0.194736 5 C pz
130 0.188049 5 C s 72 -0.186650 3 C s
71 0.176510 3 C pz 129 -0.176893 5 C pz
42 0.160422 2 C pz 158 -0.160133 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.129656D-01
MO Center= 1.6D+00, 9.3D-02, 1.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.481949 3 C s 130 -0.481743 5 C s
182 -0.386104 7 O py 186 -0.386894 7 O py
103 -0.349662 4 C py 178 -0.270622 7 O py
73 0.179892 3 C px 131 -0.169949 5 C px
99 0.168071 4 C py
Vector 30 Occ=2.000000D+00 E=-1.796857D-01
MO Center= 1.5D-01, 1.2D-02, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.453207 4 C s 187 0.254180 7 O pz
183 0.246924 7 O pz 9 0.198347 1 C pz
13 0.194872 1 C pz 179 0.171524 7 O pz
71 -0.160852 3 C pz 129 -0.160858 5 C pz
43 -0.158430 2 C s 159 -0.159109 6 C s
Vector 31 Occ=0.000000D+00 E=-6.876245D-02
MO Center= 1.3D+00, 4.1D-02, -2.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.261136 4 C s 208 -1.059569 8 Na s
43 -0.564685 2 C s 159 -0.563069 6 C s
209 -0.409822 8 Na s 73 -0.214288 3 C px
104 -0.210325 4 C pz 14 0.206025 1 C s
207 0.198425 8 Na s 131 -0.197417 5 C px
Vector 32 Occ=0.000000D+00 E=-1.022058D-02
MO Center= 7.8D-01, 2.9D-02, -1.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.578404 3 C s 130 -1.576592 5 C s
103 -1.137832 4 C py 131 -0.512246 5 C px
73 0.505499 3 C px 264 -0.471522 11 H s
274 0.471016 12 H s 223 0.406221 8 Na py
220 0.331246 8 Na py 227 0.300646 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.592709D-03
MO Center= -1.0D+00, -8.2D-02, -1.9D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.519642 4 C s 43 -0.748291 2 C s
159 -0.737326 6 C s 14 0.676382 1 C s
225 0.648596 8 Na s 226 -0.579037 8 Na px
15 0.428238 1 C px 274 -0.411901 12 H s
264 -0.407310 11 H s 102 -0.377908 4 C px
Vector 34 Occ=0.000000D+00 E= 2.491462D-03
MO Center= 2.3D+00, -1.7D-01, -4.8D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.292339 8 Na s 209 1.229146 8 Na s
101 -0.952191 4 C s 208 0.610921 8 Na s
228 0.608927 8 Na pz 43 0.586079 2 C s
221 0.368230 8 Na pz 159 0.302321 6 C s
219 -0.292686 8 Na px 284 -0.259872 13 H s
Vector 35 Occ=0.000000D+00 E= 2.830164D-03
MO Center= -1.1D-01, 2.4D-01, -5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.063822 6 C s 43 2.010236 2 C s
130 1.401093 5 C s 72 -1.378018 3 C s
131 -0.789936 5 C px 73 0.737183 3 C px
227 0.672566 8 Na py 74 0.594644 3 C py
161 -0.560119 6 C py 45 -0.533588 2 C py
Vector 36 Occ=0.000000D+00 E= 6.750466D-03
MO Center= 9.1D-01, 5.0D-02, -3.6D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.947786 1 C s 228 0.914031 8 Na pz
72 -0.873394 3 C s 130 -0.858901 5 C s
102 -0.846781 4 C px 159 -0.825426 6 C s
43 -0.808987 2 C s 244 0.768201 9 H s
15 0.757361 1 C px 101 0.685611 4 C s
Vector 37 Occ=0.000000D+00 E= 1.890343D-02
MO Center= 1.6D+00, 7.6D-02, -1.2D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.895675 4 C s 222 -1.581011 8 Na px
226 1.441624 8 Na px 244 -1.186914 9 H s
104 -0.872978 4 C pz 15 -0.857999 1 C px
159 -0.671660 6 C s 43 -0.656308 2 C s
14 0.631937 1 C s 188 -0.594412 7 O s
Vector 38 Occ=0.000000D+00 E= 2.172731D-02
MO Center= 7.7D-01, 2.0D-02, -1.5D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.330669 3 C s 130 -3.338134 5 C s
103 -1.799974 4 C py 223 1.693582 8 Na py
227 -1.508235 8 Na py 161 0.830772 6 C py
132 -0.818079 5 C py 45 0.812983 2 C py
74 -0.726285 3 C py 43 -0.707507 2 C s
Vector 39 Occ=0.000000D+00 E= 2.358743D-02
MO Center= -2.4D-01, -1.4D-02, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.913210 4 C s 244 1.074591 9 H s
224 -1.054609 8 Na pz 102 1.044337 4 C px
209 -0.896212 8 Na s 15 0.864660 1 C px
17 -0.762963 1 C pz 104 -0.751939 4 C pz
43 -0.703958 2 C s 159 -0.703694 6 C s
Vector 40 Occ=0.000000D+00 E= 2.971916D-02
MO Center= -8.8D-01, -5.5D-02, -4.4D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.570916 3 C s 130 -4.570331 5 C s
254 -4.541910 10 H s 284 4.545285 13 H s
161 3.103829 6 C py 45 2.835747 2 C py
44 -2.582267 2 C px 160 2.251528 6 C px
16 -1.640499 1 C py 43 1.590935 2 C s
Vector 41 Occ=0.000000D+00 E= 3.083037D-02
MO Center= -1.3D+00, -8.4D-02, -8.0D-01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.795156 9 H s 15 3.502932 1 C px
101 2.876793 4 C s 14 -2.771917 1 C s
43 -2.519383 2 C s 159 -2.509240 6 C s
132 -1.815592 5 C py 74 1.794299 3 C py
274 -1.460128 12 H s 284 1.464104 13 H s
Vector 42 Occ=0.000000D+00 E= 3.446254D-02
MO Center= 1.2D+00, 4.5D-02, -2.0D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.714900 4 C s 14 4.138542 1 C s
43 -3.270071 2 C s 159 -3.276373 6 C s
224 2.938524 8 Na pz 102 -2.694399 4 C px
72 -2.550703 3 C s 15 2.525917 1 C px
130 -2.500803 5 C s 244 2.073411 9 H s
Vector 43 Occ=0.000000D+00 E= 4.006418D-02
MO Center= -3.5D-01, -1.3D-02, 2.5D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.987305 4 C s 14 7.220213 1 C s
15 4.950468 1 C px 264 -3.687492 11 H s
274 -3.694861 12 H s 244 3.487911 9 H s
254 -3.330793 10 H s 284 -3.333174 13 H s
102 -2.842393 4 C px 43 -2.478230 2 C s
Vector 44 Occ=0.000000D+00 E= 5.031725D-02
MO Center= 2.4D-01, 1.5D-02, 2.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.428526 2 C s 159 -13.420689 6 C s
72 -9.332830 3 C s 130 9.325781 5 C s
264 -7.993774 11 H s 274 8.017774 12 H s
74 7.307720 3 C py 132 6.772632 5 C py
161 -5.659067 6 C py 45 -5.356752 2 C py
Vector 45 Occ=0.000000D+00 E= 6.310547D-02
MO Center= -1.4D-01, -1.4D-02, -1.4D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -4.352180 9 H s 254 4.208803 10 H s
284 4.195449 13 H s 130 4.150759 5 C s
72 4.112198 3 C s 14 -3.725785 1 C s
15 -3.315628 1 C px 264 -3.139080 11 H s
274 -3.116992 12 H s 161 2.993533 6 C py
Vector 46 Occ=0.000000D+00 E= 6.930199D-02
MO Center= 2.4D-01, 2.7D-03, -1.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.022042 4 C s 209 -3.980722 8 Na s
264 3.893822 11 H s 274 3.896353 12 H s
244 3.509511 9 H s 254 -3.461446 10 H s
284 -3.450191 13 H s 43 -3.232782 2 C s
159 -3.143659 6 C s 221 -2.466098 8 Na pz
Vector 47 Occ=0.000000D+00 E= 7.362169D-02
MO Center= 7.5D-01, 3.3D-02, -5.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.132685 4 C s 159 -3.804676 6 C s
43 -3.765190 2 C s 14 2.993803 1 C s
102 -2.653308 4 C px 222 -2.146776 8 Na px
219 1.865736 8 Na px 72 -1.497500 3 C s
130 -1.412066 5 C s 104 -1.336874 4 C pz
Vector 48 Occ=0.000000D+00 E= 8.340688D-02
MO Center= 1.4D+00, 5.3D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.294300 2 C s 159 -5.234122 6 C s
130 4.781669 5 C s 72 -4.755109 3 C s
223 -2.687888 8 Na py 220 1.724339 8 Na py
227 1.243787 8 Na py 161 -1.203416 6 C py
45 -1.098609 2 C py 44 1.049352 2 C px
Vector 49 Occ=0.000000D+00 E= 9.252635D-02
MO Center= 3.4D-01, 1.1D-02, -4.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.705771 1 C s 102 -3.486779 4 C px
72 -2.736437 3 C s 130 -2.667911 5 C s
15 2.466419 1 C px 244 2.061306 9 H s
222 1.859397 8 Na px 131 1.773322 5 C px
104 1.729681 4 C pz 209 -1.724578 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.985946D-02
MO Center= -6.7D-01, -3.1D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.128876 4 C py 130 7.773415 5 C s
72 -7.719417 3 C s 73 -4.963790 3 C px
43 -4.858069 2 C s 159 4.691362 6 C s
131 4.564389 5 C px 160 2.761916 6 C px
44 -2.662577 2 C px 132 2.563255 5 C py
Vector 51 Occ=0.000000D+00 E= 1.006428D-01
MO Center= 9.6D-01, 4.6D-02, -5.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.903495 4 C s 159 -3.455863 6 C s
43 -3.242190 2 C s 131 -2.840027 5 C px
73 -2.616893 3 C px 104 -2.416453 4 C pz
221 -2.150704 8 Na pz 133 2.059282 5 C pz
75 2.008397 3 C pz 102 2.017992 4 C px
Vector 52 Occ=0.000000D+00 E= 1.078706D-01
MO Center= -2.3D-01, -2.4D-02, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.069366 4 C s 14 11.523128 1 C s
159 -8.546943 6 C s 43 -8.485207 2 C s
72 -5.351810 3 C s 130 -5.360797 5 C s
102 -5.039145 4 C px 209 4.889707 8 Na s
15 3.711461 1 C px 132 -2.970530 5 C py
Vector 53 Occ=0.000000D+00 E= 1.145248D-01
MO Center= 1.2D-01, 1.4D-03, 2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.757117 1 C s 101 30.439386 4 C s
72 -15.422603 3 C s 130 -15.395715 5 C s
43 -13.125660 2 C s 159 -13.104407 6 C s
15 10.464933 1 C px 102 -9.964738 4 C px
161 -6.630106 6 C py 45 6.558012 2 C py
Vector 54 Occ=0.000000D+00 E= 1.187337D-01
MO Center= -1.4D+00, -6.7D-02, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.534976 2 C s 159 -15.608634 6 C s
72 -11.756166 3 C s 130 11.677305 5 C s
44 7.081077 2 C px 160 -6.773267 6 C px
131 -6.327328 5 C px 73 6.022863 3 C px
103 -5.190246 4 C py 284 -3.807128 13 H s
Vector 55 Occ=0.000000D+00 E= 1.336533D-01
MO Center= -2.4D+00, -1.3D-01, 5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.562144 4 C s 43 -14.298726 2 C s
159 -14.225585 6 C s 15 12.390707 1 C px
244 10.677176 9 H s 132 -7.707839 5 C py
14 7.450737 1 C s 74 7.373941 3 C py
130 -5.096527 5 C s 72 -4.908917 3 C s
Vector 56 Occ=0.000000D+00 E= 1.352943D-01
MO Center= -1.4D+00, -7.4D-02, 7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.806454 3 C s 130 -34.795569 5 C s
43 -14.217788 2 C s 159 14.264256 6 C s
103 -13.619158 4 C py 161 11.608843 6 C py
45 11.031813 2 C py 254 -9.095461 10 H s
284 9.107223 13 H s 132 -9.021077 5 C py
Vector 57 Occ=0.000000D+00 E= 1.408504D-01
MO Center= -4.4D-01, -3.8D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -5.551664 3 C py 16 5.431301 1 C py
132 -5.374340 5 C py 274 -5.072323 12 H s
44 5.046666 2 C px 264 4.976680 11 H s
160 -4.667106 6 C px 159 4.520093 6 C s
43 -4.152499 2 C s 254 4.037126 10 H s
Vector 58 Occ=0.000000D+00 E= 1.423300D-01
MO Center= 4.6D-01, 4.7D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.500229 4 C s 43 -12.917763 2 C s
159 -12.299898 6 C s 14 9.750624 1 C s
104 -6.785292 4 C pz 130 -6.726949 5 C s
72 -6.091626 3 C s 73 -4.471002 3 C px
131 -4.308171 5 C px 15 3.393550 1 C px
Vector 59 Occ=0.000000D+00 E= 1.462942D-01
MO Center= -1.0D+00, -6.3D-02, 3.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.121224 4 C s 14 11.910820 1 C s
130 -4.364129 5 C s 45 4.171554 2 C py
104 -4.157689 4 C pz 161 -4.003091 6 C py
254 -3.991873 10 H s 284 -3.944958 13 H s
72 -3.511547 3 C s 43 -3.478649 2 C s
Vector 60 Occ=0.000000D+00 E= 1.482291D-01
MO Center= -1.2D+00, -5.3D-02, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.115423 1 C s 101 14.242164 4 C s
72 -6.212580 3 C s 130 -5.991748 5 C s
45 5.008162 2 C py 161 -4.987069 6 C py
15 4.481616 1 C px 254 -4.158826 10 H s
284 -4.157094 13 H s 264 -3.797005 11 H s
Vector 61 Occ=0.000000D+00 E= 1.510602D-01
MO Center= 2.1D-02, 1.9D-03, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -37.278030 3 C s 130 37.269224 5 C s
159 -34.903004 6 C s 43 34.711010 2 C s
103 16.482910 4 C py 16 -12.558239 1 C py
74 11.965257 3 C py 132 12.013413 5 C py
45 -8.231602 2 C py 161 -7.989285 6 C py
Vector 62 Occ=0.000000D+00 E= 1.562825D-01
MO Center= -6.2D-01, -3.9D-02, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.896119 1 C px 131 5.933236 5 C px
244 5.321727 9 H s 73 5.258401 3 C px
274 -4.754382 12 H s 102 -4.716268 4 C px
264 -4.638085 11 H s 44 -4.466256 2 C px
160 -4.274162 6 C px 74 4.008735 3 C py
Vector 63 Occ=0.000000D+00 E= 1.576839D-01
MO Center= 8.9D-02, 2.1D-02, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.588305 2 C s 159 -28.675449 6 C s
74 11.761075 3 C py 161 -11.618763 6 C py
45 -11.148874 2 C py 132 10.632409 5 C py
131 -10.489749 5 C px 264 -10.220286 11 H s
274 10.190015 12 H s 72 -9.543484 3 C s
Vector 64 Occ=0.000000D+00 E= 1.662151D-01
MO Center= 2.3D-01, 1.7D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.491413 4 C s 102 5.486376 4 C px
209 -4.590708 8 Na s 221 -4.052443 8 Na pz
14 2.688106 1 C s 208 -2.610673 8 Na s
75 -2.419920 3 C pz 133 -2.385383 5 C pz
161 2.234079 6 C py 45 -2.083192 2 C py
Vector 65 Occ=0.000000D+00 E= 1.714334D-01
MO Center= -2.3D-01, -7.0D-03, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.297327 4 C py 131 11.123506 5 C px
73 -10.882441 3 C px 16 -8.956222 1 C py
44 -6.439382 2 C px 160 6.416087 6 C px
264 4.516025 11 H s 274 -4.458020 12 H s
72 -4.159350 3 C s 130 4.013389 5 C s
Vector 66 Occ=0.000000D+00 E= 1.783385D-01
MO Center= -1.4D+00, -7.5D-02, 6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.927929 1 C px 244 9.007732 9 H s
254 -8.594169 10 H s 284 -8.587726 13 H s
161 -8.532852 6 C py 45 8.139479 2 C py
14 7.632372 1 C s 130 -7.376354 5 C s
72 -7.317244 3 C s 264 7.164054 11 H s
Vector 67 Occ=0.000000D+00 E= 2.002492D-01
MO Center= -4.5D-01, -1.9D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.756930 3 C s 130 -57.194826 5 C s
103 -38.005390 4 C py 159 -22.576597 6 C s
43 22.186001 2 C s 73 18.473410 3 C px
132 -17.851025 5 C py 131 -16.951089 5 C px
74 -15.708531 3 C py 16 -14.444062 1 C py
Vector 68 Occ=0.000000D+00 E= 2.016538D-01
MO Center= -8.2D-01, -4.8D-02, 8.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.156711 1 C s 101 -37.139761 4 C s
130 -33.287259 5 C s 72 -32.052410 3 C s
160 20.942194 6 C px 73 19.842100 3 C px
43 19.380646 2 C s 44 19.210583 2 C px
159 19.181139 6 C s 131 18.652407 5 C px
Vector 69 Occ=0.000000D+00 E= 2.084450D-01
MO Center= 8.1D-01, 3.0D-02, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.560626 4 C s 14 -9.373586 1 C s
72 9.165376 3 C s 130 8.640652 5 C s
208 -7.881263 8 Na s 104 -7.117757 4 C pz
221 -6.699284 8 Na pz 209 -2.687372 8 Na s
15 -2.659225 1 C px 43 -2.485264 2 C s
Vector 70 Occ=0.000000D+00 E= 2.104912D-01
MO Center= -3.0D-01, -1.4D-02, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.861120 1 C s 101 -18.827316 4 C s
72 -15.089789 3 C s 130 -14.977071 5 C s
73 12.754960 3 C px 131 12.211497 5 C px
160 11.140368 6 C px 43 10.561130 2 C s
159 10.407680 6 C s 44 10.306583 2 C px
Vector 71 Occ=0.000000D+00 E= 2.196427D-01
MO Center= -4.3D-02, 6.1D-03, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.119323 2 C s 159 -68.274140 6 C s
103 -30.721652 4 C py 73 23.362527 3 C px
131 -22.936284 5 C px 16 -11.101410 1 C py
161 -7.373666 6 C py 44 7.170459 2 C px
45 -6.757085 2 C py 130 6.359216 5 C s
Vector 72 Occ=0.000000D+00 E= 2.228094D-01
MO Center= -1.0D-02, -1.9D-03, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.954034 1 C s 101 47.755559 4 C s
72 -29.838025 3 C s 130 -28.712184 5 C s
159 -25.033394 6 C s 43 -23.142568 2 C s
15 13.388833 1 C px 102 -13.113869 4 C px
45 8.066002 2 C py 161 -8.005576 6 C py
Vector 73 Occ=0.000000D+00 E= 2.394826D-01
MO Center= -2.3D-01, -6.5D-03, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 95.781185 4 C s 43 -43.122987 2 C s
14 42.623258 1 C s 159 -42.817525 6 C s
130 -17.206012 5 C s 72 -16.126440 3 C s
132 -15.752737 5 C py 102 -15.369936 4 C px
74 14.571053 3 C py 15 13.457936 1 C px
Vector 74 Occ=0.000000D+00 E= 2.475362D-01
MO Center= 8.2D-01, 3.7D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.716917 3 C s 130 -64.885772 5 C s
159 37.197710 6 C s 43 -36.557707 2 C s
103 -13.304646 4 C py 44 -11.682413 2 C px
74 -11.620038 3 C py 160 11.201053 6 C px
132 -10.866845 5 C py 161 7.377013 6 C py
Vector 75 Occ=0.000000D+00 E= 2.543161D-01
MO Center= 1.5D+00, 6.8D-02, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.987837 4 C s 102 -6.870955 4 C px
43 -5.773106 2 C s 159 -5.565568 6 C s
188 -5.280780 7 O s 14 3.668353 1 C s
219 2.981728 8 Na px 161 -2.347626 6 C py
45 2.305289 2 C py 189 2.262851 7 O px
Vector 76 Occ=0.000000D+00 E= 2.665168D-01
MO Center= -1.1D+00, -4.0D-02, 5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 99.069306 1 C py 160 -92.077653 6 C px
103 -91.097683 4 C py 73 89.609793 3 C px
44 86.613181 2 C px 131 -84.021265 5 C px
45 55.601717 2 C py 132 -50.740823 5 C py
161 45.456810 6 C py 74 -41.253717 3 C py
Vector 77 Occ=0.000000D+00 E= 2.688422D-01
MO Center= 2.5D-02, -1.4D-02, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.005258 4 C s 159 -18.596044 6 C s
43 -18.337644 2 C s 14 -18.051280 1 C s
131 -14.152901 5 C px 73 -11.863212 3 C px
161 7.793890 6 C py 160 -7.213542 6 C px
45 -6.892368 2 C py 130 5.365180 5 C s
Vector 78 Occ=0.000000D+00 E= 2.893918D-01
MO Center= 9.2D-01, 5.7D-02, -1.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.828956 4 C s 43 -15.562043 2 C s
159 -14.958977 6 C s 73 -8.621006 3 C px
131 -7.779599 5 C px 97 -6.527146 4 C s
160 -5.554019 6 C px 15 5.335757 1 C px
44 -5.226111 2 C px 209 4.137839 8 Na s
Vector 79 Occ=0.000000D+00 E= 2.906157D-01
MO Center= -8.2D-02, -6.8D-03, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.627779 3 C s 130 -22.244739 5 C s
159 -17.997119 6 C s 43 15.495883 2 C s
103 -12.025908 4 C py 131 -11.129744 5 C px
73 10.336773 3 C px 16 -10.157872 1 C py
44 -7.375526 2 C px 160 5.444510 6 C px
Vector 80 Occ=0.000000D+00 E= 2.918100D-01
MO Center= -9.0D-01, -6.6D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.325090 4 C s 14 -16.785949 1 C s
43 -13.828122 2 C s 15 11.763004 1 C px
159 -11.587670 6 C s 132 -11.290882 5 C py
160 -11.173058 6 C px 74 10.765986 3 C py
44 -9.734855 2 C px 130 9.039415 5 C s
Vector 81 Occ=0.000000D+00 E= 3.012283D-01
MO Center= -5.5D-01, -3.5D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.757119 1 C s 101 20.339637 4 C s
130 -12.631883 5 C s 72 -10.976291 3 C s
45 8.607102 2 C py 161 -7.910277 6 C py
15 7.566704 1 C px 43 -7.554259 2 C s
254 -4.944766 10 H s 284 -4.948114 13 H s
Vector 82 Occ=0.000000D+00 E= 3.047268D-01
MO Center= 2.3D-02, 5.9D-04, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -48.901384 6 C s 43 48.654631 2 C s
72 -37.396119 3 C s 130 36.968404 5 C s
74 18.142347 3 C py 132 17.116469 5 C py
16 -14.820206 1 C py 161 -11.933079 6 C py
45 -11.769155 2 C py 131 -8.645745 5 C px
Vector 83 Occ=0.000000D+00 E= 3.188584D-01
MO Center= -6.2D-02, -1.1D-02, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.536421 1 C s 72 -11.564015 3 C s
130 -11.436760 5 C s 101 10.695910 4 C s
161 -10.138050 6 C py 45 9.758594 2 C py
15 9.020932 1 C px 284 -7.168016 13 H s
254 -7.063484 10 H s 274 6.600621 12 H s
Vector 84 Occ=0.000000D+00 E= 3.227415D-01
MO Center= -1.1D+00, -4.7D-02, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.001318 2 C s 159 -23.921862 6 C s
44 20.710337 2 C px 160 -19.640874 6 C px
72 -16.761622 3 C s 130 16.818401 5 C s
73 16.702216 3 C px 131 -16.724637 5 C px
103 -13.564522 4 C py 16 12.956081 1 C py
Vector 85 Occ=0.000000D+00 E= 3.400182D-01
MO Center= 8.1D-01, 3.9D-02, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.566149 4 C s 15 11.319671 1 C px
159 -8.790531 6 C s 43 -8.561621 2 C s
244 7.169051 9 H s 160 -6.529442 6 C px
44 -6.471510 2 C px 188 -4.627062 7 O s
243 3.859965 9 H s 104 -3.645810 4 C pz
Vector 86 Occ=0.000000D+00 E= 3.564336D-01
MO Center= -1.1D-01, -1.5D-03, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.718492 1 C s 72 -30.080872 3 C s
130 -30.186144 5 C s 101 22.252642 4 C s
15 21.258385 1 C px 131 14.131670 5 C px
73 13.703532 3 C px 102 -13.391425 4 C px
45 11.775254 2 C py 161 -11.209458 6 C py
Vector 87 Occ=0.000000D+00 E= 3.602889D-01
MO Center= 1.2D+00, 7.1D-02, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 24.617373 4 C py 130 20.713515 5 C s
72 -20.604209 3 C s 159 13.905688 6 C s
43 -13.753740 2 C s 131 13.191689 5 C px
73 -12.986851 3 C px 68 -5.931730 3 C s
126 5.946160 5 C s 264 5.120353 11 H s
Vector 88 Occ=0.000000D+00 E= 3.718640D-01
MO Center= -3.8D-01, -2.1D-02, 9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.517925 3 C s 130 -37.671238 5 C s
43 -21.404868 2 C s 132 -21.302849 5 C py
74 -21.177566 3 C py 159 21.280897 6 C s
103 -15.272735 4 C py 45 14.512985 2 C py
161 14.311206 6 C py 264 8.388648 11 H s
Vector 89 Occ=0.000000D+00 E= 3.779539D-01
MO Center= 1.3D+00, 6.3D-02, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.076423 1 C s 101 -12.684382 4 C s
72 -12.529374 3 C s 130 -11.974727 5 C s
102 -8.390156 4 C px 45 7.609831 2 C py
161 -7.266493 6 C py 73 6.924436 3 C px
132 6.579691 5 C py 131 6.184791 5 C px
Vector 90 Occ=0.000000D+00 E= 3.924591D-01
MO Center= 6.1D-01, 2.1D-02, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 63.834929 4 C s 159 -29.190339 6 C s
43 -27.369000 2 C s 14 20.481084 1 C s
72 -9.689529 3 C s 15 9.396615 1 C px
73 -8.904289 3 C px 44 -8.532523 2 C px
188 -8.419618 7 O s 131 -8.343690 5 C px
Vector 91 Occ=0.000000D+00 E= 3.964903D-01
MO Center= 1.2D-01, 2.3D-02, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.646717 2 C s 159 -18.891878 6 C s
45 -12.988208 2 C py 161 -12.472543 6 C py
16 -7.134311 1 C py 254 5.362980 10 H s
132 5.177277 5 C py 284 -5.078318 13 H s
130 4.872261 5 C s 74 4.824455 3 C py
Vector 92 Occ=0.000000D+00 E= 4.106394D-01
MO Center= 9.8D-01, 2.6D-02, -2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.790462 1 C s 130 -7.492338 5 C s
188 -6.238941 7 O s 159 4.716395 6 C s
101 -4.611888 4 C s 72 -3.903649 3 C s
126 3.821846 5 C s 45 3.696205 2 C py
98 3.589703 4 C px 68 3.488088 3 C s
Vector 93 Occ=0.000000D+00 E= 4.156241D-01
MO Center= 1.0D+00, 7.9D-02, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.434430 3 C s 130 -53.381954 5 C s
43 -21.684252 2 C s 159 20.924286 6 C s
103 -15.835361 4 C py 74 -11.892517 3 C py
132 -11.594505 5 C py 44 -9.041265 2 C px
160 8.415510 6 C px 274 -5.469435 12 H s
Vector 94 Occ=0.000000D+00 E= 4.369063D-01
MO Center= 3.7D-01, 1.7D-02, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.442985 1 C s 101 15.721021 4 C s
102 -10.103982 4 C px 72 -9.519798 3 C s
130 -9.338573 5 C s 161 -7.791973 6 C py
45 7.736075 2 C py 131 6.594886 5 C px
73 6.505196 3 C px 10 5.232130 1 C s
Vector 95 Occ=0.000000D+00 E= 4.487309D-01
MO Center= -6.2D-01, -2.9D-02, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.644343 4 C s 14 19.335638 1 C s
102 -8.140283 4 C px 72 -7.615055 3 C s
130 -7.520596 5 C s 43 -6.904334 2 C s
159 -6.903816 6 C s 15 5.933699 1 C px
161 -5.522394 6 C py 45 5.164885 2 C py
Vector 96 Occ=0.000000D+00 E= 4.685193D-01
MO Center= -5.9D-01, -2.9D-02, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.835195 4 C py 39 -5.427233 2 C s
155 5.453574 6 C s 159 -5.082265 6 C s
43 5.041700 2 C s 68 -4.536471 3 C s
126 4.487524 5 C s 130 4.424014 5 C s
72 -4.341248 3 C s 73 -3.283612 3 C px
Vector 97 Occ=0.000000D+00 E= 4.979386D-01
MO Center= -1.2D+00, -3.6D-02, 5.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 23.123444 4 C py 73 -14.302608 3 C px
131 14.154558 5 C px 130 13.541761 5 C s
72 -12.962550 3 C s 132 11.473382 5 C py
159 11.411389 6 C s 74 9.596571 3 C py
43 -8.316815 2 C s 160 8.094019 6 C px
Vector 98 Occ=0.000000D+00 E= 4.982240D-01
MO Center= -6.1D-01, -5.4D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.127972 4 C s 43 -13.083030 2 C s
97 -10.730644 4 C s 159 -10.421828 6 C s
15 7.271951 1 C px 73 -5.850254 3 C px
44 -5.434845 2 C px 102 -4.980767 4 C px
10 4.657242 1 C s 244 4.640379 9 H s
Vector 99 Occ=0.000000D+00 E= 5.050299D-01
MO Center= -2.6D-01, -1.9D-02, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.042848 4 C s 43 -9.076423 2 C s
159 -9.064773 6 C s 14 8.114702 1 C s
10 -7.144921 1 C s 188 -5.087624 7 O s
131 -4.474004 5 C px 104 -4.412028 4 C pz
73 -4.301017 3 C px 72 -4.068963 3 C s
center of mass
--------------
x = 0.12405431 y = 0.00616388 z = -0.07882089
moments of inertia (a.u.)
------------------
709.663016017439 -25.268814203323 342.606184908718
-25.268814203323 1214.828972821639 17.417966628539
342.606184908718 17.417966628539 1136.095954647903
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 -0.035665 -0.218639 -0.218639 0.401614
1 0 1 0 -0.032494 -0.026444 -0.026444 0.020393
1 0 0 1 -3.025247 -1.529694 -1.529694 0.034141
2 2 0 0 -39.715663 -239.816054 -239.816054 439.916444
2 1 1 0 -0.431100 -6.435493 -6.435493 12.439885
2 1 0 1 -8.312325 83.441645 83.441645 -175.195615
2 0 2 0 -33.635694 -111.965227 -111.965227 190.294761
2 0 1 1 -0.359030 4.413278 4.413278 -9.185586
2 0 0 2 -23.883680 -108.867396 -108.867396 193.851111
Line search:
step= 1.00 grad=-3.1D-04 hess= 8.7D-05 energy= -469.298883 mode=downhill
new step= 1.81 predicted energy= -469.298939
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.09647087 -0.11180829 0.65279523
2 C 6.0000 -1.45107480 1.12290350 0.58056974
3 C 6.0000 -0.07462801 1.21313421 0.43410131
4 C 6.0000 0.74277493 0.04545869 0.33468922
5 C 6.0000 0.06111653 -1.20493250 0.45055293
6 C 6.0000 -1.31704837 -1.26736294 0.59659239
7 O 8.0000 2.01547466 0.11492288 0.05884574
8 Na 11.0000 1.34413690 0.05540842 -1.96917733
9 H 1.0000 -3.16840365 -0.17118218 0.76709382
10 H 1.0000 -2.03155397 2.03497290 0.65228471
11 H 1.0000 0.41848210 2.17611637 0.40701427
12 H 1.0000 0.65893748 -2.10699215 0.43662919
13 H 1.0000 -1.79191860 -2.23760408 0.68090762
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 352.4635642745
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3455609623 0.0161431730 0.0936356448
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.03956E-07
Largest S eigenvalue : 9.03956E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.04D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 4129.2
Time prior to 1st pass: 4129.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2988981113 -8.22D+02 2.09D-04 3.32D-04 4198.3
d= 0,ls=0.0,diis 2 -469.2989377991 -3.97D-05 2.72D-05 1.07D-05 4267.3
d= 0,ls=0.0,diis 3 -469.2989365922 1.21D-06 2.18D-05 2.21D-05 4336.4
d= 0,ls=0.0,diis 4 -469.2989390741 -2.48D-06 6.50D-06 1.78D-06 4405.4
d= 0,ls=0.0,diis 5 -469.2989392376 -1.63D-07 1.93D-06 1.42D-07 4474.5
Total DFT energy = -469.298939237551
One electron energy = -1344.645474430803
Coulomb energy = 580.503429031606
Exchange-Corr. energy = -57.620458112885
Nuclear repulsion energy = 352.463564274531
Numeric. integr. density = 60.000029115064
Total iterative time = 345.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.249741D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658740 8 Na s 207 0.455108 8 Na s
205 -0.276381 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.186985D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.464031 8 Na pz 213 0.429455 8 Na px
212 -0.347282 8 Na pz 210 0.320685 8 Na px
101 0.191258 4 C s
Vector 11 Occ=2.000000D+00 E=-1.186489D+00
MO Center= 1.3D+00, 5.5D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633806 8 Na py 211 0.473127 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.184614D+00
MO Center= 1.3D+00, 5.6D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.465545 8 Na px 215 0.426425 8 Na pz
210 0.348057 8 Na px 212 0.319439 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.507776D-01
MO Center= 1.6D+00, 9.0D-02, 1.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.456888 7 O s 184 0.369441 7 O s
93 0.212928 4 C s 176 -0.159162 7 O s
Vector 14 Occ=2.000000D+00 E=-8.191094D-01
MO Center= -9.0D-01, -4.6D-02, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238895 2 C s 151 0.238974 6 C s
6 0.233209 1 C s 64 0.173661 3 C s
122 0.173689 5 C s
Vector 15 Occ=2.000000D+00 E=-7.244168D-01
MO Center= -7.1D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256765 2 C s 151 -0.256667 6 C s
64 0.240768 3 C s 122 -0.240698 5 C s
Vector 16 Occ=2.000000D+00 E=-6.951622D-01
MO Center= -6.8D-01, -3.4D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294467 1 C s 93 -0.221530 4 C s
64 -0.185128 3 C s 122 -0.185099 5 C s
184 0.166406 7 O s 180 0.163353 7 O s
Vector 17 Occ=2.000000D+00 E=-5.833933D-01
MO Center= -6.0D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.228080 3 C s 130 -0.228025 5 C s
35 0.202842 2 C s 151 -0.202879 6 C s
64 -0.196754 3 C s 122 0.196641 5 C s
103 -0.160151 4 C py
Vector 18 Occ=2.000000D+00 E=-5.613005D-01
MO Center= -6.9D-01, -3.4D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246388 4 C s 6 0.208742 1 C s
Vector 19 Occ=2.000000D+00 E=-4.862551D-01
MO Center= -1.1D+00, -5.5D-02, 5.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171716 1 C px 242 -0.153036 9 H s
Vector 20 Occ=2.000000D+00 E=-4.365804D-01
MO Center= -5.5D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.204805 3 C s 130 -0.204789 5 C s
95 -0.182950 4 C py 103 -0.183439 4 C py
8 -0.170244 1 C py 152 -0.170445 6 C px
36 0.162723 2 C px 65 -0.159039 3 C px
123 0.150644 5 C px
Vector 21 Occ=2.000000D+00 E=-4.309128D-01
MO Center= -5.4D-01, -2.6D-02, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.198221 4 C s
Vector 22 Occ=2.000000D+00 E=-3.987416D-01
MO Center= -7.4D-01, -3.6D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155473 6 C py
Vector 23 Occ=2.000000D+00 E=-3.830856D-01
MO Center= 2.3D-01, 1.6D-02, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.216051 7 O px 94 -0.195380 4 C px
14 -0.193675 1 C s 184 0.191997 7 O s
7 -0.176872 1 C px 185 0.161592 7 O px
177 0.152848 7 O px
Vector 24 Occ=2.000000D+00 E=-3.730051D-01
MO Center= 3.3D-01, 2.2D-02, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.223084 4 C s 96 0.215901 4 C pz
183 0.156690 7 O pz 100 0.150987 4 C pz
Vector 25 Occ=2.000000D+00 E=-3.362094D-01
MO Center= -4.1D-01, -1.9D-02, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.185073 7 O px 152 -0.153789 6 C px
36 -0.152469 2 C px
Vector 26 Occ=2.000000D+00 E=-3.282997D-01
MO Center= -5.5D-01, -2.5D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.224346 3 C s 130 -0.224331 5 C s
8 0.178157 1 C py 103 -0.163617 4 C py
37 -0.155235 2 C py 95 -0.151036 4 C py
153 -0.151204 6 C py
Vector 27 Occ=2.000000D+00 E=-2.997836D-01
MO Center= -2.7D-01, -1.1D-02, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220278 7 O pz 187 0.205757 7 O pz
9 -0.191883 1 C pz 38 -0.153528 2 C pz
154 -0.153585 6 C pz 179 0.152341 7 O pz
14 -0.151505 1 C s
Vector 28 Occ=2.000000D+00 E=-2.388779D-01
MO Center= -6.7D-01, -3.3D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197064 2 C pz 154 -0.196877 6 C pz
67 0.195160 3 C pz 125 -0.194946 5 C pz
130 0.186678 5 C s 72 -0.185283 3 C s
71 0.176457 3 C pz 129 -0.176837 5 C pz
42 0.159917 2 C pz 158 -0.159633 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.128419D-01
MO Center= 1.6D+00, 9.2D-02, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.485020 3 C s 130 -0.484841 5 C s
182 -0.385464 7 O py 186 -0.386487 7 O py
103 -0.349864 4 C py 178 -0.270159 7 O py
73 0.179245 3 C px 131 -0.169139 5 C px
99 0.168015 4 C py
Vector 30 Occ=2.000000D+00 E=-1.791557D-01
MO Center= 1.3D-01, 1.1D-02, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.449529 4 C s 187 0.253294 7 O pz
183 0.245825 7 O pz 9 0.199334 1 C pz
13 0.195989 1 C pz 179 0.170733 7 O pz
71 -0.161204 3 C pz 129 -0.161244 5 C pz
67 -0.157827 3 C pz 125 -0.157704 5 C pz
Vector 31 Occ=0.000000D+00 E=-6.885744D-02
MO Center= 1.3D+00, 4.2D-02, -2.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.255288 4 C s 208 -1.060132 8 Na s
43 -0.558294 2 C s 159 -0.556570 6 C s
209 -0.409579 8 Na s 73 -0.213319 3 C px
104 -0.210838 4 C pz 207 0.198525 8 Na s
131 -0.196348 5 C px 14 0.193518 1 C s
Vector 32 Occ=0.000000D+00 E=-1.014143D-02
MO Center= 8.2D-01, 3.0D-02, -1.7D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.559791 3 C s 130 -1.557959 5 C s
103 -1.124745 4 C py 131 -0.510782 5 C px
73 0.501935 3 C px 264 -0.485292 11 H s
274 0.485191 12 H s 223 0.410959 8 Na py
220 0.333364 8 Na py 227 0.306773 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.539356D-03
MO Center= -9.9D-01, -7.9D-02, -2.0D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.497448 4 C s 43 -0.727779 2 C s
159 -0.716192 6 C s 14 0.677613 1 C s
225 0.642462 8 Na s 226 -0.580192 8 Na px
15 0.421508 1 C px 274 -0.412703 12 H s
264 -0.408204 11 H s 102 -0.374569 4 C px
Vector 34 Occ=0.000000D+00 E= 2.460961D-03
MO Center= 2.3D+00, -4.5D-02, -4.8D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.299593 8 Na s 209 1.230190 8 Na s
101 -0.948051 4 C s 208 0.612781 8 Na s
228 0.607497 8 Na pz 43 0.515332 2 C s
221 0.367076 8 Na pz 159 0.362448 6 C s
219 -0.292584 8 Na px 244 -0.251507 9 H s
Vector 35 Occ=0.000000D+00 E= 3.209548D-03
MO Center= -1.1D-01, 1.2D-01, -5.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.059940 6 C s 43 2.037012 2 C s
130 1.454100 5 C s 72 -1.438803 3 C s
131 -0.775906 5 C px 73 0.721073 3 C px
227 0.683375 8 Na py 74 0.591529 3 C py
161 -0.562925 6 C py 45 -0.529347 2 C py
Vector 36 Occ=0.000000D+00 E= 6.741318D-03
MO Center= 9.1D-01, 5.0D-02, -3.5D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.965453 1 C s 228 0.915075 8 Na pz
72 -0.878882 3 C s 130 -0.863789 5 C s
102 -0.854053 4 C px 159 -0.816779 6 C s
43 -0.799640 2 C s 244 0.764471 9 H s
15 0.757752 1 C px 101 0.687141 4 C s
Vector 37 Occ=0.000000D+00 E= 1.891305D-02
MO Center= 1.7D+00, 7.7D-02, -1.3D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.887952 4 C s 222 -1.591617 8 Na px
226 1.449717 8 Na px 244 -1.184020 9 H s
15 -0.859489 1 C px 104 -0.859210 4 C pz
159 -0.668359 6 C s 43 -0.652714 2 C s
14 0.609525 1 C s 188 -0.590144 7 O s
Vector 38 Occ=0.000000D+00 E= 2.179150D-02
MO Center= 7.7D-01, 2.0D-02, -1.5D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.284926 3 C s 130 -3.291456 5 C s
103 -1.762713 4 C py 223 1.694055 8 Na py
227 -1.507088 8 Na py 161 0.801497 6 C py
132 -0.790702 5 C py 45 0.781600 2 C py
74 -0.702032 3 C py 43 -0.696316 2 C s
Vector 39 Occ=0.000000D+00 E= 2.383135D-02
MO Center= -2.4D-01, -1.3D-02, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.880243 4 C s 102 1.086327 4 C px
224 -1.079117 8 Na pz 244 1.074373 9 H s
209 -0.910995 8 Na s 15 0.839878 1 C px
104 -0.774747 4 C pz 17 -0.754889 1 C pz
43 -0.686624 2 C s 159 -0.685453 6 C s
Vector 40 Occ=0.000000D+00 E= 2.981594D-02
MO Center= -8.9D-01, -5.4D-02, -4.3D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.637149 3 C s 130 -4.635879 5 C s
254 -4.550566 10 H s 284 4.552217 13 H s
161 3.125206 6 C py 45 2.857633 2 C py
44 -2.586932 2 C px 160 2.254795 6 C px
16 -1.625506 1 C py 43 1.558141 2 C s
Vector 41 Occ=0.000000D+00 E= 3.089448D-02
MO Center= -1.3D+00, -8.4D-02, -7.9D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.760387 9 H s 15 3.448321 1 C px
14 -2.877244 1 C s 101 2.698682 4 C s
43 -2.421743 2 C s 159 -2.413668 6 C s
132 -1.784853 5 C py 74 1.765181 3 C py
284 1.481463 13 H s 254 1.455322 10 H s
Vector 42 Occ=0.000000D+00 E= 3.446942D-02
MO Center= 1.1D+00, 4.4D-02, -2.0D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.803996 4 C s 14 4.123600 1 C s
43 -3.290247 2 C s 159 -3.297510 6 C s
224 2.926403 8 Na pz 102 -2.690463 4 C px
15 2.587926 1 C px 72 -2.552670 3 C s
130 -2.504563 5 C s 244 2.149851 9 H s
Vector 43 Occ=0.000000D+00 E= 4.020733D-02
MO Center= -3.5D-01, -1.3D-02, 2.6D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.945962 4 C s 14 7.207638 1 C s
15 4.962536 1 C px 264 -3.721902 11 H s
274 -3.730368 12 H s 244 3.505082 9 H s
254 -3.334544 10 H s 284 -3.336513 13 H s
102 -2.834515 4 C px 74 2.450296 3 C py
Vector 44 Occ=0.000000D+00 E= 5.036828D-02
MO Center= 2.5D-01, 1.6D-02, 2.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.654759 2 C s 159 -13.644879 6 C s
72 -9.407706 3 C s 130 9.399314 5 C s
264 -8.009301 11 H s 274 8.034216 12 H s
74 7.255004 3 C py 132 6.708001 5 C py
161 -5.653894 6 C py 131 -5.377653 5 C px
Vector 45 Occ=0.000000D+00 E= 6.310088D-02
MO Center= -1.3D-01, -1.3D-02, -1.4D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.383971 9 H s 130 -4.199544 5 C s
254 -4.212369 10 H s 284 -4.199180 13 H s
72 -4.161031 3 C s 14 3.846253 1 C s
15 3.377014 1 C px 264 3.120904 11 H s
274 3.097750 12 H s 161 -3.015063 6 C py
Vector 46 Occ=0.000000D+00 E= 6.925830D-02
MO Center= 2.4D-01, 2.7D-03, -1.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.908987 4 C s 209 -3.988710 8 Na s
264 3.908249 11 H s 274 3.911793 12 H s
244 3.492244 9 H s 254 -3.438315 10 H s
284 -3.427364 13 H s 43 -3.170256 2 C s
159 -3.080787 6 C s 221 -2.455346 8 Na pz
Vector 47 Occ=0.000000D+00 E= 7.366025D-02
MO Center= 7.7D-01, 3.4D-02, -5.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.417145 4 C s 159 -3.906739 6 C s
43 -3.870875 2 C s 14 3.247756 1 C s
102 -2.749395 4 C px 222 -2.156665 8 Na px
219 1.868696 8 Na px 72 -1.650760 3 C s
130 -1.565500 5 C s 161 -1.344875 6 C py
Vector 48 Occ=0.000000D+00 E= 8.340633D-02
MO Center= 1.4D+00, 5.3D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.210346 2 C s 159 -5.150852 6 C s
130 4.764509 5 C s 72 -4.739674 3 C s
223 -2.686200 8 Na py 220 1.722527 8 Na py
227 1.243568 8 Na py 161 -1.192878 6 C py
45 -1.086874 2 C py 44 1.044747 2 C px
Vector 49 Occ=0.000000D+00 E= 9.243642D-02
MO Center= 3.5D-01, 1.2D-02, -4.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.920486 1 C s 102 -3.572639 4 C px
72 -2.829021 3 C s 130 -2.763626 5 C s
15 2.522988 1 C px 244 2.077938 9 H s
222 1.850523 8 Na px 131 1.840087 5 C px
104 1.769884 4 C pz 73 1.721662 3 C px
Vector 50 Occ=0.000000D+00 E= 9.992374D-02
MO Center= -6.8D-01, -3.1D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.720102 4 C py 130 7.622746 5 C s
72 -7.575092 3 C s 43 -4.864233 2 C s
159 4.661784 6 C s 73 -4.631694 3 C px
131 4.236481 5 C px 160 2.484804 6 C px
44 -2.418957 2 C px 132 2.333742 5 C py
Vector 51 Occ=0.000000D+00 E= 1.006321D-01
MO Center= 9.8D-01, 4.7D-02, -5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.286762 4 C s 159 -3.643299 6 C s
43 -3.396203 2 C s 131 -2.816433 5 C px
73 -2.583480 3 C px 104 -2.384973 4 C pz
221 -2.161357 8 Na pz 133 2.036207 5 C pz
75 1.978936 3 C pz 208 -1.946149 8 Na s
Vector 52 Occ=0.000000D+00 E= 1.079493D-01
MO Center= -2.7D-01, -2.6D-02, -7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.596866 4 C s 14 11.108658 1 C s
159 -8.277679 6 C s 43 -8.212754 2 C s
72 -5.174284 3 C s 130 -5.180820 5 C s
102 -4.943053 4 C px 209 4.850448 8 Na s
15 3.568162 1 C px 132 -2.903047 5 C py
Vector 53 Occ=0.000000D+00 E= 1.145749D-01
MO Center= 1.3D-01, 1.9D-03, 3.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.668220 1 C s 101 30.484305 4 C s
72 -15.441296 3 C s 130 -15.410555 5 C s
43 -13.065877 2 C s 159 -13.052297 6 C s
15 10.435396 1 C px 102 -9.990357 4 C px
161 -6.646016 6 C py 45 6.573475 2 C py
Vector 54 Occ=0.000000D+00 E= 1.188937D-01
MO Center= -1.4D+00, -6.7D-02, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.425816 2 C s 159 -15.494631 6 C s
72 -11.850421 3 C s 130 11.772075 5 C s
44 6.732370 2 C px 160 -6.401293 6 C px
131 -5.878455 5 C px 73 5.551633 3 C px
103 -4.625459 4 C py 284 -3.793209 13 H s
Vector 55 Occ=0.000000D+00 E= 1.337727D-01
MO Center= -2.4D+00, -1.3D-01, 5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.577442 4 C s 43 -14.201857 2 C s
159 -14.134701 6 C s 15 12.375924 1 C px
244 10.694617 9 H s 132 -7.690737 5 C py
14 7.377819 1 C s 74 7.365038 3 C py
130 -5.114614 5 C s 72 -4.944412 3 C s
Vector 56 Occ=0.000000D+00 E= 1.353696D-01
MO Center= -1.4D+00, -7.3D-02, 7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.249604 3 C s 130 -35.243614 5 C s
43 -14.880985 2 C s 159 14.915414 6 C s
103 -13.449746 4 C py 161 11.538530 6 C py
45 10.941074 2 C py 132 -9.072235 5 C py
254 -9.040442 10 H s 284 9.052067 13 H s
Vector 57 Occ=0.000000D+00 E= 1.409699D-01
MO Center= -4.5D-01, -3.9D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -5.467586 3 C py 16 5.414998 1 C py
132 -5.250479 5 C py 274 -5.164125 12 H s
159 5.053041 6 C s 264 5.064150 11 H s
44 4.984411 2 C px 43 -4.684789 2 C s
160 -4.591337 6 C px 254 4.142717 10 H s
Vector 58 Occ=0.000000D+00 E= 1.424101D-01
MO Center= 5.9D-01, 5.5D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.409212 4 C s 43 -12.799310 2 C s
159 -12.143111 6 C s 14 9.288072 1 C s
104 -7.064498 4 C pz 130 -6.583933 5 C s
72 -5.933572 3 C s 73 -4.617824 3 C px
131 -4.457388 5 C px 188 -3.465067 7 O s
Vector 59 Occ=0.000000D+00 E= 1.463656D-01
MO Center= -1.1D+00, -6.9D-02, 7.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.961515 4 C s 14 10.338896 1 C s
45 3.854005 2 C py 254 -3.816829 10 H s
104 -3.764309 4 C pz 284 -3.774200 13 H s
161 -3.702647 6 C py 130 -3.615974 5 C s
17 3.556118 1 C pz 188 -3.034781 7 O s
Vector 60 Occ=0.000000D+00 E= 1.484377D-01
MO Center= -1.2D+00, -5.7D-02, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.234059 1 C s 101 15.938471 4 C s
72 -6.689455 3 C s 130 -6.593508 5 C s
45 5.297899 2 C py 161 -5.252153 6 C py
15 4.648305 1 C px 254 -4.357035 10 H s
284 -4.349785 13 H s 159 -4.003864 6 C s
Vector 61 Occ=0.000000D+00 E= 1.512212D-01
MO Center= -7.6D-03, 1.6D-03, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -36.997251 3 C s 130 36.992771 5 C s
159 -34.620238 6 C s 43 34.440520 2 C s
103 16.201164 4 C py 16 -12.164792 1 C py
74 11.522484 3 C py 132 11.541804 5 C py
45 -7.882607 2 C py 161 -7.667530 6 C py
Vector 62 Occ=0.000000D+00 E= 1.562633D-01
MO Center= -6.1D-01, -3.6D-02, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.982636 1 C px 131 6.121397 5 C px
73 5.458815 3 C px 244 5.362309 9 H s
274 -4.851486 12 H s 102 -4.764681 4 C px
264 -4.746723 11 H s 44 -4.341790 2 C px
160 -4.138587 6 C px 74 4.015186 3 C py
Vector 63 Occ=0.000000D+00 E= 1.577434D-01
MO Center= 1.1D-01, 2.1D-02, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.437323 2 C s 159 -29.520138 6 C s
74 11.625774 3 C py 161 -11.598413 6 C py
45 -11.095631 2 C py 131 -10.889779 5 C px
132 10.457704 5 C py 264 -10.272202 11 H s
274 10.246982 12 H s 72 -9.936846 3 C s
Vector 64 Occ=0.000000D+00 E= 1.664479D-01
MO Center= 2.3D-01, 1.8D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.868457 4 C s 102 5.480936 4 C px
209 -4.577285 8 Na s 221 -4.050665 8 Na pz
14 3.109174 1 C s 208 -2.660097 8 Na s
75 -2.403206 3 C pz 133 -2.368602 5 C pz
161 2.171023 6 C py 45 -2.019209 2 C py
Vector 65 Occ=0.000000D+00 E= 1.716149D-01
MO Center= -2.3D-01, -6.6D-03, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.422716 4 C py 131 11.140172 5 C px
73 -10.907237 3 C px 16 -8.752215 1 C py
44 -6.360151 2 C px 160 6.327730 6 C px
264 4.517590 11 H s 274 -4.458401 12 H s
72 -4.417075 3 C s 130 4.270045 5 C s
Vector 66 Occ=0.000000D+00 E= 1.784588D-01
MO Center= -1.4D+00, -7.4D-02, 6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.915812 1 C px 244 9.007217 9 H s
254 -8.572710 10 H s 161 -8.528449 6 C py
284 -8.566741 13 H s 45 8.132381 2 C py
14 7.554816 1 C s 130 -7.368415 5 C s
72 -7.311331 3 C s 264 7.179937 11 H s
Vector 67 Occ=0.000000D+00 E= 2.003167D-01
MO Center= -4.6D-01, -2.0D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 58.303685 3 C s 130 -57.740117 5 C s
103 -38.051729 4 C py 159 -21.799760 6 C s
43 21.422403 2 C s 73 18.231457 3 C px
132 -17.976490 5 C py 131 -16.685566 5 C px
74 -15.867393 3 C py 16 -14.399191 1 C py
Vector 68 Occ=0.000000D+00 E= 2.016481D-01
MO Center= -8.2D-01, -4.9D-02, -2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 63.379810 1 C s 101 -36.751512 4 C s
130 -33.871354 5 C s 72 -32.662013 3 C s
160 21.045162 6 C px 73 19.729878 3 C px
44 19.294767 2 C px 43 18.881202 2 C s
159 18.709248 6 C s 131 18.570427 5 C px
Vector 69 Occ=0.000000D+00 E= 2.084782D-01
MO Center= 9.0D-01, 3.5D-02, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.533303 4 C s 208 -7.920819 8 Na s
104 -7.306499 4 C pz 72 6.806843 3 C s
221 -6.742982 8 Na pz 130 6.295278 5 C s
14 -4.875550 1 C s 74 -2.612505 3 C py
209 -2.624199 8 Na s 132 2.506616 5 C py
Vector 70 Occ=0.000000D+00 E= 2.107754D-01
MO Center= -4.1D-01, -1.9D-02, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.854904 1 C s 101 -19.678876 4 C s
72 -15.878633 3 C s 130 -15.709391 5 C s
73 12.810134 3 C px 131 12.278978 5 C px
160 11.305729 6 C px 43 10.576490 2 C s
44 10.472665 2 C px 159 10.384662 6 C s
Vector 71 Occ=0.000000D+00 E= 2.193637D-01
MO Center= -2.9D-02, 5.9D-03, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 68.489987 2 C s 159 -67.749634 6 C s
103 -30.870491 4 C py 73 23.293302 3 C px
131 -22.822498 5 C px 16 -10.863403 1 C py
44 7.215492 2 C px 161 -7.206196 6 C py
45 -6.537106 2 C py 160 -6.375562 6 C px
Vector 72 Occ=0.000000D+00 E= 2.232496D-01
MO Center= -1.5D-02, -1.1D-03, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.778432 1 C s 101 48.466791 4 C s
72 -29.894004 3 C s 130 -28.774469 5 C s
159 -25.117297 6 C s 43 -23.543222 2 C s
15 13.467189 1 C px 102 -13.138646 4 C px
45 8.074307 2 C py 161 -7.989840 6 C py
Vector 73 Occ=0.000000D+00 E= 2.395223D-01
MO Center= -2.2D-01, -6.5D-03, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 96.087863 4 C s 43 -43.008766 2 C s
159 -42.688746 6 C s 14 42.095787 1 C s
130 -17.199285 5 C s 72 -16.118695 3 C s
132 -15.690564 5 C py 102 -15.390240 4 C px
74 14.510625 3 C py 15 13.362277 1 C px
Vector 74 Occ=0.000000D+00 E= 2.478319D-01
MO Center= 8.2D-01, 3.7D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.905092 3 C s 130 -65.092557 5 C s
159 37.753644 6 C s 43 -37.155835 2 C s
103 -14.088400 4 C py 74 -12.027555 3 C py
132 -11.352509 5 C py 44 -11.061785 2 C px
160 10.521266 6 C px 161 7.822629 6 C py
Vector 75 Occ=0.000000D+00 E= 2.545141D-01
MO Center= 1.5D+00, 6.8D-02, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.033577 4 C s 102 -6.662574 4 C px
188 -5.283850 7 O s 43 -4.684334 2 C s
159 -4.524428 6 C s 219 2.980135 8 Na px
14 2.887731 1 C s 161 -2.365760 6 C py
45 2.333037 2 C py 189 2.274809 7 O px
Vector 76 Occ=0.000000D+00 E= 2.667177D-01
MO Center= -1.1D+00, -4.2D-02, 5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 99.272404 1 C py 160 -92.603411 6 C px
103 -91.280063 4 C py 73 89.560799 3 C px
44 87.087810 2 C px 131 -84.001580 5 C px
45 55.996374 2 C py 132 -50.739213 5 C py
161 45.810802 6 C py 74 -41.247782 3 C py
Vector 77 Occ=0.000000D+00 E= 2.693085D-01
MO Center= 1.8D-02, -1.3D-02, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.661054 4 C s 14 -19.708497 1 C s
159 -18.345400 6 C s 43 -18.104051 2 C s
131 -14.177664 5 C px 73 -12.100399 3 C px
161 7.990885 6 C py 160 -7.442215 6 C px
45 -7.231393 2 C py 130 6.031740 5 C s
Vector 78 Occ=0.000000D+00 E= 2.890508D-01
MO Center= 9.0D-01, 5.5D-02, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.229643 4 C s 43 -15.831364 2 C s
159 -15.166404 6 C s 73 -8.928345 3 C px
131 -8.029162 5 C px 97 -6.512270 4 C s
160 -6.026993 6 C px 44 -5.715601 2 C px
15 5.584197 1 C px 209 4.164292 8 Na s
Vector 79 Occ=0.000000D+00 E= 2.903159D-01
MO Center= -6.4D-02, -1.0D-02, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.047711 3 C s 130 -21.016350 5 C s
159 -20.113807 6 C s 43 18.309065 2 C s
103 -12.992382 4 C py 131 -12.271401 5 C px
73 11.747184 3 C px 16 -9.989360 1 C py
44 -6.352483 2 C px 160 4.945544 6 C px
Vector 80 Occ=0.000000D+00 E= 2.926923D-01
MO Center= -7.8D-01, -5.7D-02, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.130081 4 C s 14 -13.960343 1 C s
43 -12.875654 2 C s 15 12.063904 1 C px
132 -11.124019 5 C py 159 -11.083041 6 C s
74 10.553069 3 C py 160 -10.485585 6 C px
44 -9.469630 2 C px 244 7.434623 9 H s
Vector 81 Occ=0.000000D+00 E= 3.016197D-01
MO Center= -6.1D-01, -3.2D-02, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.667533 1 C s 101 18.933183 4 C s
130 -13.687676 5 C s 72 -11.173648 3 C s
45 9.367985 2 C py 161 -8.336277 6 C py
43 -7.166524 2 C s 15 6.637233 1 C px
254 -5.150737 10 H s 284 -5.078606 13 H s
Vector 82 Occ=0.000000D+00 E= 3.043855D-01
MO Center= 4.7D-02, -3.0D-03, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -48.356811 6 C s 43 48.043724 2 C s
72 -38.219524 3 C s 130 37.529090 5 C s
74 18.070003 3 C py 132 17.149309 5 C py
16 -14.635587 1 C py 161 -12.201165 6 C py
45 -11.838225 2 C py 264 -8.268761 11 H s
Vector 83 Occ=0.000000D+00 E= 3.191091D-01
MO Center= -2.5D-02, -6.8D-03, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.930965 1 C s 72 -11.241464 3 C s
130 -11.149487 5 C s 101 10.355500 4 C s
161 -9.943713 6 C py 45 9.581886 2 C py
15 8.721715 1 C px 284 -7.034224 13 H s
254 -6.945166 10 H s 274 6.549184 12 H s
Vector 84 Occ=0.000000D+00 E= 3.230140D-01
MO Center= -1.2D+00, -5.2D-02, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.010539 2 C s 159 -24.940073 6 C s
44 21.368062 2 C px 160 -20.296337 6 C px
72 -18.122434 3 C s 130 18.160545 5 C s
73 17.151901 3 C px 131 -17.179563 5 C px
103 -13.834130 4 C py 16 13.362987 1 C py
Vector 85 Occ=0.000000D+00 E= 3.401800D-01
MO Center= 7.5D-01, 3.6D-02, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.786428 4 C s 15 11.509670 1 C px
159 -8.850414 6 C s 43 -8.610710 2 C s
244 7.319211 9 H s 160 -6.638764 6 C px
44 -6.565909 2 C px 188 -4.531670 7 O s
243 3.942601 9 H s 73 -3.625136 3 C px
Vector 86 Occ=0.000000D+00 E= 3.564119D-01
MO Center= -1.7D-01, -4.5D-03, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.012155 1 C s 72 -30.177333 3 C s
130 -30.276472 5 C s 101 22.926158 4 C s
15 21.426009 1 C px 131 14.102752 5 C px
73 13.654305 3 C px 102 -13.318695 4 C px
45 11.836052 2 C py 161 -11.283073 6 C py
Vector 87 Occ=0.000000D+00 E= 3.604167D-01
MO Center= 1.2D+00, 7.2D-02, 7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 25.731960 4 C py 72 -20.830231 3 C s
130 20.925436 5 C s 159 14.619507 6 C s
43 -14.464248 2 C s 131 14.093511 5 C px
73 -13.938036 3 C px 68 -5.966292 3 C s
126 5.984874 5 C s 264 5.142701 11 H s
Vector 88 Occ=0.000000D+00 E= 3.725141D-01
MO Center= -3.5D-01, -1.9D-02, 7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.697012 3 C s 130 -37.879869 5 C s
43 -21.866752 2 C s 159 21.737604 6 C s
74 -21.131713 3 C py 132 -21.216188 5 C py
103 -15.248319 4 C py 45 14.222072 2 C py
161 14.006517 6 C py 264 8.479442 11 H s
Vector 89 Occ=0.000000D+00 E= 3.780233D-01
MO Center= 1.4D+00, 6.7D-02, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.077902 1 C s 72 -13.001398 3 C s
101 -12.736142 4 C s 130 -12.406339 5 C s
102 -8.673046 4 C px 45 7.775236 2 C py
161 -7.422555 6 C py 73 7.207067 3 C px
131 6.477135 5 C px 132 6.508521 5 C py
Vector 90 Occ=0.000000D+00 E= 3.931184D-01
MO Center= 6.0D-01, 2.1D-02, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 63.840497 4 C s 159 -29.043256 6 C s
43 -27.228720 2 C s 14 20.661550 1 C s
72 -10.075086 3 C s 15 9.339304 1 C px
73 -8.774960 3 C px 44 -8.440167 2 C px
130 -8.442924 5 C s 188 -8.424206 7 O s
Vector 91 Occ=0.000000D+00 E= 3.974577D-01
MO Center= 9.0D-02, 2.0D-02, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.916810 2 C s 159 -19.216228 6 C s
45 -13.352492 2 C py 161 -12.831661 6 C py
16 -7.199890 1 C py 130 6.957440 5 C s
72 -6.117433 3 C s 132 5.897622 5 C py
74 5.508938 3 C py 254 5.426268 10 H s
Vector 92 Occ=0.000000D+00 E= 4.109118D-01
MO Center= 9.7D-01, 2.3D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.115599 1 C s 130 -7.751900 5 C s
188 -6.229750 7 O s 159 4.545539 6 C s
101 -4.210076 4 C s 72 -3.905808 3 C s
45 3.771745 2 C py 126 3.735077 5 C s
98 3.512395 4 C px 160 3.428396 6 C px
Vector 93 Occ=0.000000D+00 E= 4.156828D-01
MO Center= 1.0D+00, 8.1D-02, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.370863 3 C s 130 -53.291860 5 C s
43 -21.461663 2 C s 159 20.659611 6 C s
103 -15.941003 4 C py 74 -11.607900 3 C py
132 -11.327985 5 C py 44 -9.082835 2 C px
160 8.471998 6 C px 131 5.415791 5 C px
Vector 94 Occ=0.000000D+00 E= 4.372292D-01
MO Center= 3.5D-01, 1.6D-02, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.804883 1 C s 101 15.504317 4 C s
102 -9.762163 4 C px 72 -9.258046 3 C s
130 -9.088406 5 C s 161 -7.602352 6 C py
45 7.550894 2 C py 131 6.469440 5 C px
73 6.381882 3 C px 10 5.314964 1 C s
Vector 95 Occ=0.000000D+00 E= 4.492980D-01
MO Center= -6.2D-01, -2.8D-02, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.917369 4 C s 14 20.442356 1 C s
102 -8.625079 4 C px 72 -8.011642 3 C s
130 -7.913133 5 C s 43 -7.277735 2 C s
159 -7.278731 6 C s 15 6.134928 1 C px
161 -5.825580 6 C py 45 5.457043 2 C py
Vector 96 Occ=0.000000D+00 E= 4.684265D-01
MO Center= -5.6D-01, -2.8D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.173594 4 C py 39 -5.350607 2 C s
155 5.375042 6 C s 159 -5.237314 6 C s
43 5.198847 2 C s 130 4.972539 5 C s
72 -4.887773 3 C s 68 -4.559581 3 C s
126 4.511763 5 C s 132 3.423409 5 C py
Vector 97 Occ=0.000000D+00 E= 4.977765D-01
MO Center= -1.1D+00, -3.4D-02, 5.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 22.849404 4 C py 73 -13.903434 3 C px
131 13.866250 5 C px 130 13.683823 5 C s
72 -12.986729 3 C s 132 11.418179 5 C py
159 11.232002 6 C s 74 9.528647 3 C py
160 8.027877 6 C px 43 -7.779731 2 C s
Vector 98 Occ=0.000000D+00 E= 4.980546D-01
MO Center= -6.1D-01, -5.6D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.285436 4 C s 43 -13.161303 2 C s
97 -10.796644 4 C s 159 -10.294841 6 C s
15 7.367401 1 C px 73 -5.987786 3 C px
44 -5.581339 2 C px 102 -5.107918 4 C px
10 4.884708 1 C s 244 4.702526 9 H s
Vector 99 Occ=0.000000D+00 E= 5.048435D-01
MO Center= -2.5D-01, -1.8D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.251651 4 C s 43 -9.094903 2 C s
159 -9.087296 6 C s 14 7.459442 1 C s
10 -7.050370 1 C s 188 -5.047613 7 O s
131 -4.662899 5 C px 73 -4.475741 3 C px
104 -4.427055 4 C pz 72 -3.787815 3 C s
center of mass
--------------
x = 0.12303612 y = 0.00608576 z = -0.07771017
moments of inertia (a.u.)
------------------
709.800362799270 -25.202350294353 343.650729026346
-25.202350294353 1214.257684842687 17.455449051518
343.650729026346 17.455449051518 1136.102666013474
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 -0.007065 -0.176313 -0.176313 0.345561
1 0 1 0 -0.031035 -0.023589 -0.023589 0.016143
1 0 0 1 -3.029484 -1.561560 -1.561560 0.093636
2 2 0 0 -39.599759 -239.662815 -239.662815 439.725870
2 1 1 0 -0.424002 -6.416499 -6.416499 12.408997
2 1 0 1 -8.357901 83.673308 83.673308 -175.704517
2 0 2 0 -33.661877 -112.041033 -112.041033 190.420188
2 0 1 1 -0.360895 4.421159 4.421159 -9.203212
2 0 0 2 -23.892333 -108.813624 -108.813624 193.734914
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.961755 -0.211287 1.233604 -0.002493 -0.000143 -0.000199
2 C -2.742134 2.121980 1.097118 0.002633 -0.000885 -0.001036
3 C -0.141026 2.292491 0.820333 -0.001127 0.002926 0.001447
4 C 1.403641 0.085904 0.632471 0.000289 -0.000029 -0.004451
5 C 0.115493 -2.276992 0.851422 -0.000769 -0.003015 0.001549
6 C -2.488861 -2.394969 1.127396 0.002508 0.001164 -0.001056
7 O 3.808695 0.217173 0.111202 0.000724 0.000058 0.002937
8 Na 2.540050 0.104707 -3.721206 -0.002428 -0.000116 0.000337
9 H -5.987415 -0.323487 1.449597 0.000560 0.000029 -0.000169
10 H -3.839080 3.845541 1.232639 0.000391 0.000007 0.000209
11 H 0.790816 4.112264 0.769145 -0.000295 -0.000735 0.000123
12 H 1.245211 -3.981638 0.825110 -0.000375 0.000699 0.000106
13 H -3.386235 -4.228459 1.286729 0.000384 0.000039 0.000202
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 177.69 |
----------------------------------------
| WALL | 0.15 | 178.15 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -469.29893924 -2.8D-04 0.00209 0.00054 0.01154 0.02852 4701.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39509 0.00059
2 Stretch 1 6 1.39498 0.00059
3 Stretch 1 9 1.07964 -0.00058
4 Stretch 2 3 1.38716 -0.00209
5 Stretch 2 10 1.08350 -0.00019
6 Stretch 3 4 1.42881 0.00060
7 Stretch 3 11 1.08223 -0.00079
8 Stretch 4 5 1.42883 0.00060
9 Stretch 4 7 1.30410 -0.00043
10 Stretch 4 8 2.38108 -0.00103
11 Stretch 5 6 1.38729 -0.00208
12 Stretch 5 12 1.08226 -0.00079
13 Stretch 6 13 1.08350 -0.00019
14 Stretch 7 8 2.13708 0.00042
15 Bend 1 2 3 121.47226 0.00044
16 Bend 1 2 10 119.58668 -0.00005
17 Bend 1 6 5 121.46811 0.00044
18 Bend 1 6 13 119.58816 -0.00005
19 Bend 2 1 6 118.20144 -0.00037
20 Bend 2 1 9 120.89524 0.00018
21 Bend 2 3 4 121.45695 -0.00053
22 Bend 2 3 11 120.84030 0.00030
23 Bend 3 2 10 118.93665 -0.00039
24 Bend 3 4 5 115.88752 0.00054
25 Bend 3 4 7 121.97151 -0.00026
26 Bend 3 4 8 102.02809 -0.00045
27 Bend 4 3 11 117.69588 0.00023
28 Bend 4 5 6 121.45677 -0.00054
29 Bend 4 5 12 117.69938 0.00023
30 Bend 4 7 8 83.83851 -0.00102
31 Bend 4 8 7 32.99252 -0.00000
32 Bend 5 4 7 121.96171 -0.00025
33 Bend 5 4 8 101.68940 -0.00044
34 Bend 5 6 13 118.93918 -0.00039
35 Bend 6 1 9 120.89419 0.00018
36 Bend 6 5 12 120.83675 0.00031
37 Bend 7 4 8 63.16897 0.00102
38 Torsion 1 2 3 4 0.75105 0.00005
39 Torsion 1 2 3 11 -178.27341 -0.00011
40 Torsion 1 6 5 4 -0.77619 -0.00005
41 Torsion 1 6 5 12 178.23197 0.00011
42 Torsion 2 1 6 5 -1.06016 -0.00010
43 Torsion 2 1 6 13 178.15557 -0.00011
44 Torsion 2 3 4 5 -2.46485 -0.00022
45 Torsion 2 3 4 7 172.75750 0.00017
46 Torsion 2 3 4 8 107.02644 -0.00078
47 Torsion 3 2 1 6 1.07270 0.00010
48 Torsion 3 2 1 9 179.98364 0.00002
49 Torsion 3 4 5 6 2.47719 0.00022
50 Torsion 3 4 5 12 -176.56095 0.00005
51 Torsion 3 4 7 8 -87.68302 -0.00021
52 Torsion 3 4 8 7 119.92896 -0.00013
53 Torsion 4 3 2 10 179.98353 0.00004
54 Torsion 4 5 6 13 -179.99688 -0.00004
55 Torsion 5 4 3 11 176.58918 -0.00006
56 Torsion 5 4 7 8 87.24998 0.00023
57 Torsion 5 4 8 7 -120.07472 0.00013
58 Torsion 5 6 1 9 -179.97111 -0.00001
59 Torsion 6 1 2 10 -178.15488 0.00012
60 Torsion 6 5 4 7 -172.74567 -0.00017
61 Torsion 6 5 4 8 -107.21391 0.00079
62 Torsion 7 4 3 11 -8.18848 0.00033
63 Torsion 7 4 5 12 8.21619 -0.00033
64 Torsion 8 4 3 11 -73.91954 -0.00062
65 Torsion 8 4 5 12 73.74795 0.00063
66 Torsion 9 1 2 10 0.75605 0.00003
67 Torsion 9 1 6 13 -0.75538 -0.00003
68 Torsion 10 2 3 11 0.95907 -0.00013
69 Torsion 12 5 6 13 -0.98873 0.00013
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.04641E-07
Largest S eigenvalue : 9.04641E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.05D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 4682.2
Time prior to 1st pass: 4682.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2990167192 -8.22D+02 1.51D-04 1.93D-04 4750.9
d= 0,ls=0.0,diis 2 -469.2990427018 -2.60D-05 6.26D-05 3.59D-05 4819.7
d= 0,ls=0.0,diis 3 -469.2990366260 6.08D-06 4.47D-05 1.02D-04 4888.4
d= 0,ls=0.0,diis 4 -469.2990464978 -9.87D-06 3.70D-06 3.68D-07 4957.2
d= 0,ls=0.0,diis 5 -469.2990465305 -3.27D-08 2.11D-06 1.02D-07 5026.0
Total DFT energy = -469.299046530514
One electron energy = -1344.294447481351
Coulomb energy = 580.329999458568
Exchange-Corr. energy = -57.618944358478
Nuclear repulsion energy = 352.284345850748
Numeric. integr. density = 60.000005704960
Total iterative time = 343.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.249638D+00
MO Center= 1.4D+00, 5.6D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658737 8 Na s 207 0.455118 8 Na s
205 -0.276380 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.186875D+00
MO Center= 1.4D+00, 5.6D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.458802 8 Na pz 213 0.435071 8 Na px
212 -0.343370 8 Na pz 210 0.324878 8 Na px
101 0.193036 4 C s
Vector 11 Occ=2.000000D+00 E=-1.186391D+00
MO Center= 1.4D+00, 5.6D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633808 8 Na py 211 0.473127 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.184517D+00
MO Center= 1.4D+00, 5.6D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.460318 8 Na px 215 0.431998 8 Na pz
210 0.344144 8 Na px 212 0.323616 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.509825D-01
MO Center= 1.6D+00, 9.0D-02, 1.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.457075 7 O s 184 0.369376 7 O s
93 0.212578 4 C s 176 -0.159219 7 O s
Vector 14 Occ=2.000000D+00 E=-8.188332D-01
MO Center= -9.0D-01, -4.6D-02, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238799 2 C s 151 0.238884 6 C s
6 0.233792 1 C s 64 0.173707 3 C s
122 0.173741 5 C s
Vector 15 Occ=2.000000D+00 E=-7.238620D-01
MO Center= -7.1D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.257012 2 C s 151 -0.256905 6 C s
64 0.240686 3 C s 122 -0.240617 5 C s
Vector 16 Occ=2.000000D+00 E=-6.951472D-01
MO Center= -6.8D-01, -3.4D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293792 1 C s 93 -0.221943 4 C s
64 -0.185427 3 C s 122 -0.185390 5 C s
184 0.166407 7 O s 180 0.163567 7 O s
Vector 17 Occ=2.000000D+00 E=-5.834359D-01
MO Center= -6.0D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.228733 3 C s 130 -0.228670 5 C s
35 0.202731 2 C s 151 -0.202772 6 C s
64 -0.196807 3 C s 122 0.196690 5 C s
103 -0.159271 4 C py
Vector 18 Occ=2.000000D+00 E=-5.607581D-01
MO Center= -7.0D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.245896 4 C s 6 0.209438 1 C s
Vector 19 Occ=2.000000D+00 E=-4.860335D-01
MO Center= -1.1D+00, -5.5D-02, 5.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171452 1 C px 242 -0.152608 9 H s
Vector 20 Occ=2.000000D+00 E=-4.364395D-01
MO Center= -5.6D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.203473 3 C s 130 -0.203444 5 C s
95 -0.182083 4 C py 103 -0.182266 4 C py
152 -0.171100 6 C px 8 -0.169747 1 C py
36 0.163480 2 C px 65 -0.159633 3 C px
123 0.151367 5 C px
Vector 21 Occ=2.000000D+00 E=-4.307233D-01
MO Center= -5.4D-01, -2.6D-02, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.198044 4 C s
Vector 22 Occ=2.000000D+00 E=-3.982285D-01
MO Center= -7.5D-01, -3.7D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156726 6 C py
Vector 23 Occ=2.000000D+00 E=-3.831332D-01
MO Center= 2.5D-01, 1.7D-02, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.216962 7 O px 94 -0.196399 4 C px
14 -0.194219 1 C s 184 0.191926 7 O s
7 -0.175597 1 C px 185 0.162523 7 O px
177 0.153478 7 O px
Vector 24 Occ=2.000000D+00 E=-3.728054D-01
MO Center= 3.3D-01, 2.2D-02, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.223483 4 C s 96 0.215931 4 C pz
183 0.157380 7 O pz 100 0.150659 4 C pz
Vector 25 Occ=2.000000D+00 E=-3.362219D-01
MO Center= -4.4D-01, -2.0D-02, 4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.183551 7 O px 152 -0.153880 6 C px
36 -0.152491 2 C px 7 0.151297 1 C px
Vector 26 Occ=2.000000D+00 E=-3.279448D-01
MO Center= -5.4D-01, -2.4D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.225318 3 C s 130 -0.225292 5 C s
8 0.177484 1 C py 103 -0.164323 4 C py
37 -0.154341 2 C py 95 -0.151510 4 C py
153 -0.150282 6 C py
Vector 27 Occ=2.000000D+00 E=-2.997527D-01
MO Center= -2.7D-01, -1.1D-02, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.219876 7 O pz 187 0.205531 7 O pz
9 -0.192052 1 C pz 38 -0.153640 2 C pz
154 -0.153706 6 C pz 179 0.152068 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.384537D-01
MO Center= -6.7D-01, -3.3D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197082 2 C pz 154 -0.196896 6 C pz
67 0.195112 3 C pz 125 -0.194908 5 C pz
130 0.183016 5 C s 72 -0.181607 3 C s
71 0.176331 3 C pz 129 -0.176722 5 C pz
42 0.160046 2 C pz 158 -0.159755 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.130356D-01
MO Center= 1.6D+00, 9.2D-02, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.483604 3 C s 130 -0.483409 5 C s
182 -0.385116 7 O py 186 -0.386348 7 O py
103 -0.348250 4 C py 178 -0.269915 7 O py
73 0.179154 3 C px 99 0.168652 4 C py
131 -0.168971 5 C px
Vector 30 Occ=2.000000D+00 E=-1.791471D-01
MO Center= 1.3D-01, 1.1D-02, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.449367 4 C s 187 0.253330 7 O pz
183 0.245831 7 O pz 9 0.198993 1 C pz
13 0.195553 1 C pz 179 0.170737 7 O pz
71 -0.161093 3 C pz 129 -0.161131 5 C pz
67 -0.157942 3 C pz 125 -0.157817 5 C pz
Vector 31 Occ=0.000000D+00 E=-6.892771D-02
MO Center= 1.3D+00, 4.3D-02, -2.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.253647 4 C s 208 -1.060436 8 Na s
43 -0.558521 2 C s 159 -0.556603 6 C s
209 -0.409027 8 Na s 73 -0.214633 3 C px
104 -0.211531 4 C pz 207 0.198628 8 Na s
131 -0.197466 5 C px 14 0.191556 1 C s
Vector 32 Occ=0.000000D+00 E=-1.017372D-02
MO Center= 8.3D-01, 3.0D-02, -1.7D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.547238 3 C s 130 -1.544672 5 C s
103 -1.115281 4 C py 131 -0.511466 5 C px
73 0.502147 3 C px 264 -0.487880 11 H s
274 0.487910 12 H s 223 0.411152 8 Na py
220 0.333224 8 Na py 43 0.312061 2 C s
Vector 33 Occ=0.000000D+00 E=-5.501626D-03
MO Center= -9.6D-01, -7.7D-02, -2.0D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.487774 4 C s 43 -0.722528 2 C s
159 -0.711562 6 C s 14 0.683276 1 C s
225 0.638461 8 Na s 226 -0.580717 8 Na px
15 0.422342 1 C px 274 -0.416473 12 H s
264 -0.412142 11 H s 102 -0.376081 4 C px
Vector 34 Occ=0.000000D+00 E= 2.441396D-03
MO Center= 2.3D+00, -5.1D-02, -4.8D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.300714 8 Na s 209 1.229426 8 Na s
101 -0.925364 4 C s 208 0.611715 8 Na s
228 0.607847 8 Na pz 43 0.508268 2 C s
221 0.365154 8 Na pz 159 0.351041 6 C s
219 -0.292276 8 Na px 244 -0.253474 9 H s
Vector 35 Occ=0.000000D+00 E= 3.217121D-03
MO Center= -9.9D-02, 1.3D-01, -5.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.044881 6 C s 43 2.022202 2 C s
130 1.444225 5 C s 72 -1.427974 3 C s
131 -0.764460 5 C px 73 0.710153 3 C px
227 0.685537 8 Na py 74 0.592529 3 C py
161 -0.560940 6 C py 45 -0.529773 2 C py
Vector 36 Occ=0.000000D+00 E= 6.717602D-03
MO Center= 9.1D-01, 5.0D-02, -3.4D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.971225 1 C s 228 0.914853 8 Na pz
72 -0.880729 3 C s 130 -0.864407 5 C s
102 -0.853967 4 C px 159 -0.809689 6 C s
43 -0.791396 2 C s 244 0.766746 9 H s
15 0.759456 1 C px 101 0.673957 4 C s
Vector 37 Occ=0.000000D+00 E= 1.894974D-02
MO Center= 1.7D+00, 8.0D-02, -1.3D+00, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.846020 4 C s 222 -1.603208 8 Na px
226 1.453079 8 Na px 244 -1.208884 9 H s
15 -0.879131 1 C px 104 -0.836282 4 C pz
159 -0.650781 6 C s 43 -0.633587 2 C s
14 0.628370 1 C s 188 -0.578169 7 O s
Vector 38 Occ=0.000000D+00 E= 2.176680D-02
MO Center= 7.8D-01, 1.9D-02, -1.5D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.291921 3 C s 130 -3.299376 5 C s
103 -1.782776 4 C py 223 1.693138 8 Na py
227 -1.506186 8 Na py 161 0.814795 6 C py
45 0.797194 2 C py 132 -0.800099 5 C py
74 -0.710245 3 C py 43 -0.691138 2 C s
Vector 39 Occ=0.000000D+00 E= 2.407856D-02
MO Center= -2.4D-01, -1.3D-02, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.871789 4 C s 102 1.133158 4 C px
224 -1.098723 8 Na pz 244 1.056371 9 H s
209 -0.924723 8 Na s 104 -0.808589 4 C pz
15 0.799906 1 C px 17 -0.750845 1 C pz
43 -0.684663 2 C s 159 -0.682247 6 C s
Vector 40 Occ=0.000000D+00 E= 2.985607D-02
MO Center= -8.9D-01, -5.7D-02, -4.3D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.701636 3 C s 130 -4.697064 5 C s
254 -4.548188 10 H s 284 4.555287 13 H s
161 3.126749 6 C py 45 2.852251 2 C py
44 -2.609717 2 C px 160 2.275403 6 C px
16 -1.638482 1 C py 43 1.522622 2 C s
Vector 41 Occ=0.000000D+00 E= 3.088836D-02
MO Center= -1.2D+00, -8.1D-02, -8.0D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.705866 9 H s 15 3.399476 1 C px
14 -2.896497 1 C s 101 2.621878 4 C s
43 -2.396490 2 C s 159 -2.381535 6 C s
132 -1.764262 5 C py 74 1.742559 3 C py
284 1.490502 13 H s 254 1.476878 10 H s
Vector 42 Occ=0.000000D+00 E= 3.449098D-02
MO Center= 1.1D+00, 4.3D-02, -1.9D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.904433 4 C s 14 4.160603 1 C s
43 -3.333128 2 C s 159 -3.339995 6 C s
224 2.913276 8 Na pz 102 -2.686123 4 C px
15 2.641037 1 C px 72 -2.560374 3 C s
130 -2.513360 5 C s 244 2.203593 9 H s
Vector 43 Occ=0.000000D+00 E= 4.030804D-02
MO Center= -3.5D-01, -1.2D-02, 2.7D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.968683 4 C s 14 7.186705 1 C s
15 4.995257 1 C px 264 -3.750483 11 H s
274 -3.759539 12 H s 244 3.539908 9 H s
254 -3.320368 10 H s 284 -3.321724 13 H s
102 -2.822224 4 C px 74 2.472202 3 C py
Vector 44 Occ=0.000000D+00 E= 5.047247D-02
MO Center= 2.6D-01, 1.6D-02, 2.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.679522 2 C s 159 -13.666548 6 C s
72 -9.460345 3 C s 130 9.452090 5 C s
264 -8.013806 11 H s 274 8.039173 12 H s
74 7.254185 3 C py 132 6.706386 5 C py
161 -5.654556 6 C py 131 -5.393220 5 C px
Vector 45 Occ=0.000000D+00 E= 6.310752D-02
MO Center= -1.2D-01, -1.3D-02, -1.4D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.417829 9 H s 130 -4.206927 5 C s
254 -4.215082 10 H s 284 -4.201400 13 H s
72 -4.163347 3 C s 14 3.879098 1 C s
15 3.431834 1 C px 264 3.099695 11 H s
274 3.076159 12 H s 161 -3.011913 6 C py
Vector 46 Occ=0.000000D+00 E= 6.916135D-02
MO Center= 2.4D-01, 2.5D-03, -1.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.679053 4 C s 209 -3.994479 8 Na s
264 3.893590 11 H s 274 3.897771 12 H s
244 3.461309 9 H s 254 -3.414535 10 H s
284 -3.403197 13 H s 43 -3.076675 2 C s
159 -2.985431 6 C s 221 -2.443533 8 Na pz
Vector 47 Occ=0.000000D+00 E= 7.378044D-02
MO Center= 7.9D-01, 3.5D-02, -5.8D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.749707 4 C s 159 -4.060427 6 C s
43 -4.026003 2 C s 14 3.641812 1 C s
102 -2.859666 4 C px 222 -2.171631 8 Na px
219 1.868390 8 Na px 72 -1.852999 3 C s
130 -1.767192 5 C s 161 -1.439335 6 C py
Vector 48 Occ=0.000000D+00 E= 8.342260D-02
MO Center= 1.4D+00, 5.4D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.071275 2 C s 159 -5.008310 6 C s
130 4.759151 5 C s 72 -4.735293 3 C s
223 -2.684257 8 Na py 220 1.717800 8 Na py
161 -1.259203 6 C py 227 1.243252 8 Na py
45 -1.165399 2 C py 44 0.929487 2 C px
Vector 49 Occ=0.000000D+00 E= 9.240207D-02
MO Center= 3.7D-01, 1.3D-02, -4.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.112084 1 C s 102 -3.647729 4 C px
72 -2.926157 3 C s 130 -2.858876 5 C s
15 2.568168 1 C px 244 2.083529 9 H s
131 1.893098 5 C px 222 1.840455 8 Na px
104 1.783027 4 C pz 73 1.770115 3 C px
Vector 50 Occ=0.000000D+00 E= 9.985106D-02
MO Center= -6.8D-01, -3.1D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.623833 4 C py 130 7.375322 5 C s
72 -7.335990 3 C s 43 -4.989272 2 C s
159 4.780715 6 C s 73 -4.632890 3 C px
131 4.249635 5 C px 160 2.508230 6 C px
44 -2.450776 2 C px 132 2.252757 5 C py
Vector 51 Occ=0.000000D+00 E= 1.006227D-01
MO Center= 1.0D+00, 4.8D-02, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.599936 4 C s 159 -3.789509 6 C s
43 -3.546061 2 C s 131 -2.809560 5 C px
73 -2.590626 3 C px 104 -2.372573 4 C pz
221 -2.169639 8 Na pz 133 2.034204 5 C pz
75 1.978579 3 C pz 208 -1.962585 8 Na s
Vector 52 Occ=0.000000D+00 E= 1.079740D-01
MO Center= -3.0D-01, -2.8D-02, -7.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.820922 4 C s 14 10.394865 1 C s
159 -7.948279 6 C s 43 -7.876710 2 C s
72 -4.807477 3 C s 130 -4.811234 5 C s
209 4.792761 8 Na s 102 -4.709973 4 C px
15 3.330956 1 C px 132 -2.797193 5 C py
Vector 53 Occ=0.000000D+00 E= 1.145078D-01
MO Center= 1.4D-01, 2.4D-03, 5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.684301 1 C s 101 30.622769 4 C s
72 -15.418369 3 C s 130 -15.385471 5 C s
43 -13.142995 2 C s 159 -13.135479 6 C s
15 10.464194 1 C px 102 -10.030311 4 C px
161 -6.647442 6 C py 45 6.568588 2 C py
Vector 54 Occ=0.000000D+00 E= 1.190753D-01
MO Center= -1.4D+00, -6.7D-02, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.165022 2 C s 159 -15.232354 6 C s
72 -11.812608 3 C s 130 11.732272 5 C s
44 6.745072 2 C px 160 -6.418274 6 C px
131 -5.820583 5 C px 73 5.500525 3 C px
103 -4.555319 4 C py 284 -3.790088 13 H s
Vector 55 Occ=0.000000D+00 E= 1.337461D-01
MO Center= -2.4D+00, -1.3D-01, 5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.867389 4 C s 43 -14.375908 2 C s
159 -14.301292 6 C s 15 12.401065 1 C px
244 10.693025 9 H s 132 -7.708389 5 C py
14 7.529744 1 C s 74 7.370106 3 C py
130 -5.202448 5 C s 72 -5.013131 3 C s
Vector 56 Occ=0.000000D+00 E= 1.354095D-01
MO Center= -1.4D+00, -7.3D-02, 7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.850366 3 C s 130 -35.846919 5 C s
43 -15.386423 2 C s 159 15.418110 6 C s
103 -13.382610 4 C py 161 11.569881 6 C py
45 10.954109 2 C py 132 -9.127509 5 C py
254 -9.060783 10 H s 284 9.070615 13 H s
Vector 57 Occ=0.000000D+00 E= 1.411227D-01
MO Center= -4.5D-01, -4.0D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.617505 6 C s 74 -5.478678 3 C py
16 5.368605 1 C py 43 -5.255948 2 C s
132 -5.236408 5 C py 274 -5.219649 12 H s
264 5.112797 11 H s 44 4.784970 2 C px
160 -4.394819 6 C px 254 4.091297 10 H s
Vector 58 Occ=0.000000D+00 E= 1.426659D-01
MO Center= 6.5D-01, 6.0D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.949921 4 C s 43 -12.650285 2 C s
159 -11.966123 6 C s 14 8.669819 1 C s
104 -7.213663 4 C pz 130 -6.310041 5 C s
72 -5.643450 3 C s 73 -4.781755 3 C px
131 -4.634750 5 C px 75 3.540359 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.464517D-01
MO Center= -1.2D+00, -7.1D-02, 8.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.467832 4 C s 14 9.944792 1 C s
254 -3.809098 10 H s 45 3.786943 2 C py
284 -3.768640 13 H s 161 -3.639921 6 C py
17 3.565945 1 C pz 104 -3.562502 4 C pz
130 -3.373117 5 C s 188 -2.945082 7 O s
Vector 60 Occ=0.000000D+00 E= 1.485802D-01
MO Center= -1.2D+00, -5.9D-02, 6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.633766 1 C s 101 16.988515 4 C s
72 -6.903997 3 C s 130 -6.875379 5 C s
45 5.346506 2 C py 161 -5.293137 6 C py
15 4.822486 1 C px 159 -4.512397 6 C s
43 -4.406838 2 C s 254 -4.368735 10 H s
Vector 61 Occ=0.000000D+00 E= 1.512874D-01
MO Center= -4.5D-02, 5.6D-04, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -36.297188 3 C s 130 36.292217 5 C s
159 -33.812737 6 C s 43 33.634911 2 C s
103 16.166195 4 C py 16 -12.092873 1 C py
74 11.120874 3 C py 132 11.165594 5 C py
45 -7.591244 2 C py 161 -7.365624 6 C py
Vector 62 Occ=0.000000D+00 E= 1.561815D-01
MO Center= -6.1D-01, -3.8D-02, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.105932 1 C px 131 6.136329 5 C px
73 5.454274 3 C px 244 5.411652 9 H s
274 -4.879705 12 H s 264 -4.760226 11 H s
102 -4.734833 4 C px 44 -4.292419 2 C px
160 -4.072296 6 C px 74 4.039423 3 C py
Vector 63 Occ=0.000000D+00 E= 1.576794D-01
MO Center= 1.3D-01, 2.4D-02, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.179356 2 C s 159 -30.266482 6 C s
74 11.826253 3 C py 161 -11.723440 6 C py
45 -11.224518 2 C py 72 -10.842991 3 C s
131 -10.863008 5 C px 130 10.754677 5 C s
132 10.656330 5 C py 264 -10.364195 11 H s
Vector 64 Occ=0.000000D+00 E= 1.666729D-01
MO Center= 2.4D-01, 1.8D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.056213 4 C s 102 5.487894 4 C px
209 -4.537706 8 Na s 221 -4.030361 8 Na pz
14 3.300986 1 C s 208 -2.683573 8 Na s
75 -2.395231 3 C pz 133 -2.360059 5 C pz
161 2.160923 6 C py 45 -2.003980 2 C py
Vector 65 Occ=0.000000D+00 E= 1.717553D-01
MO Center= -2.2D-01, -5.6D-03, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.632610 4 C py 131 11.293237 5 C px
73 -11.064617 3 C px 16 -8.643179 1 C py
44 -6.343853 2 C px 160 6.296500 6 C px
72 -4.687267 3 C s 264 4.564992 11 H s
130 4.532770 5 C s 274 -4.501587 12 H s
Vector 66 Occ=0.000000D+00 E= 1.785400D-01
MO Center= -1.4D+00, -7.5D-02, 6.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.905715 1 C px 244 8.993259 9 H s
254 -8.545407 10 H s 284 -8.541263 13 H s
161 -8.441715 6 C py 45 8.031759 2 C py
14 7.261870 1 C s 130 -7.191987 5 C s
274 7.168983 12 H s 72 -7.128594 3 C s
Vector 67 Occ=0.000000D+00 E= 2.002992D-01
MO Center= -4.7D-01, -2.0D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 58.341129 3 C s 130 -57.481581 5 C s
103 -37.549079 4 C py 159 -21.651695 6 C s
43 21.115159 2 C s 73 17.827295 3 C px
132 -17.888497 5 C py 131 -16.457002 5 C px
74 -15.742526 3 C py 16 -14.590568 1 C py
Vector 68 Occ=0.000000D+00 E= 2.012122D-01
MO Center= -8.0D-01, -4.9D-02, -7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.905524 1 C s 101 -36.207051 4 C s
130 -33.986179 5 C s 72 -32.270129 3 C s
160 20.808504 6 C px 73 19.492483 3 C px
44 19.014392 2 C px 43 18.622389 2 C s
131 18.218350 5 C px 159 18.281851 6 C s
Vector 69 Occ=0.000000D+00 E= 2.084233D-01
MO Center= 9.7D-01, 3.8D-02, -1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -7.870980 8 Na s 101 7.812562 4 C s
104 -7.347001 4 C pz 221 -6.726851 8 Na pz
72 4.290262 3 C s 130 3.835029 5 C s
132 3.253137 5 C py 74 -3.150907 3 C py
45 2.505338 2 C py 209 -2.517698 8 Na s
Vector 70 Occ=0.000000D+00 E= 2.108766D-01
MO Center= -4.9D-01, -2.3D-02, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.382463 1 C s 101 -20.600707 4 C s
72 -16.498569 3 C s 130 -16.286812 5 C s
73 12.893060 3 C px 131 12.372942 5 C px
160 11.393991 6 C px 43 10.739516 2 C s
44 10.569804 2 C px 159 10.498257 6 C s
Vector 71 Occ=0.000000D+00 E= 2.188236D-01
MO Center= -3.6D-03, 6.6D-03, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.971696 2 C s 159 -67.323960 6 C s
103 -31.548133 4 C py 73 23.817136 3 C px
131 -23.271907 5 C px 16 -10.288064 1 C py
44 7.610482 2 C px 161 -6.834826 6 C py
160 -6.799661 6 C px 45 -6.079056 2 C py
Vector 72 Occ=0.000000D+00 E= 2.237219D-01
MO Center= -4.0D-02, -1.4D-03, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.008898 1 C s 101 48.129750 4 C s
72 -30.099142 3 C s 130 -28.976770 5 C s
159 -24.946567 6 C s 43 -23.630820 2 C s
15 13.514348 1 C px 102 -13.039050 4 C px
45 8.095245 2 C py 161 -7.970096 6 C py
Vector 73 Occ=0.000000D+00 E= 2.393948D-01
MO Center= -2.1D-01, -5.9D-03, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 97.609274 4 C s 43 -43.789495 2 C s
159 -43.482156 6 C s 14 41.973603 1 C s
130 -17.047429 5 C s 72 -16.025919 3 C s
132 -15.782899 5 C py 102 -15.643235 4 C px
74 14.564274 3 C py 15 13.486789 1 C px
Vector 74 Occ=0.000000D+00 E= 2.484957D-01
MO Center= 8.2D-01, 3.8D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.277382 3 C s 130 -64.495696 5 C s
159 38.068793 6 C s 43 -37.520382 2 C s
103 -15.094909 4 C py 74 -12.513272 3 C py
132 -11.971896 5 C py 44 -9.839086 2 C px
160 9.208542 6 C px 161 8.510021 6 C py
Vector 75 Occ=0.000000D+00 E= 2.548990D-01
MO Center= 1.4D+00, 6.8D-02, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.301960 4 C s 102 -6.157593 4 C px
188 -5.172818 7 O s 219 2.960822 8 Na px
43 -2.353548 2 C s 45 2.345223 2 C py
161 -2.334963 6 C py 189 2.264437 7 O px
159 -2.218369 6 C s 237 2.196265 8 Na dxz
Vector 76 Occ=0.000000D+00 E= 2.666391D-01
MO Center= -1.2D+00, -4.6D-02, 5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 99.342916 1 C py 160 -92.303174 6 C px
103 -90.122199 4 C py 73 88.960688 3 C px
44 86.796925 2 C px 131 -83.486997 5 C px
45 55.705273 2 C py 132 -50.385185 5 C py
161 45.586566 6 C py 74 -40.938397 3 C py
Vector 77 Occ=0.000000D+00 E= 2.695296D-01
MO Center= 4.1D-02, -9.2D-03, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.231634 4 C s 14 -20.862312 1 C s
159 -18.091442 6 C s 43 -17.912341 2 C s
131 -14.122165 5 C px 73 -12.336451 3 C px
161 7.972546 6 C py 160 -7.455241 6 C px
45 -7.406670 2 C py 72 6.641255 3 C s
Vector 78 Occ=0.000000D+00 E= 2.886974D-01
MO Center= 9.7D-01, 5.8D-02, -1.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.039172 4 C s 43 -15.206710 2 C s
159 -14.604832 6 C s 73 -8.786645 3 C px
131 -7.890223 5 C px 97 -6.369995 4 C s
160 -5.595269 6 C px 44 -5.377395 2 C px
15 5.005957 1 C px 209 4.160582 8 Na s
Vector 79 Occ=0.000000D+00 E= 2.902490D-01
MO Center= -4.5D-02, -1.2D-02, -2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.045185 3 C s 130 -21.069094 5 C s
159 -20.384596 6 C s 43 18.660068 2 C s
103 -14.546444 4 C py 131 -13.651127 5 C px
73 13.237187 3 C px 16 -8.685917 1 C py
161 5.383727 6 C py 44 -5.147002 2 C px
Vector 80 Occ=0.000000D+00 E= 2.927884D-01
MO Center= -8.2D-01, -5.7D-02, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.178358 4 C s 14 -13.773496 1 C s
43 -13.412794 2 C s 15 12.372213 1 C px
159 -11.734509 6 C s 132 -11.222567 5 C py
74 10.646884 3 C py 160 -10.671648 6 C px
44 -9.748568 2 C px 244 7.583219 9 H s
Vector 81 Occ=0.000000D+00 E= 3.018185D-01
MO Center= -6.2D-01, -3.2D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.248966 1 C s 101 19.956402 4 C s
130 -13.797786 5 C s 72 -10.670606 3 C s
45 9.337419 2 C py 161 -8.136038 6 C py
43 -8.080511 2 C s 15 7.021315 1 C px
254 -5.213771 10 H s 284 -5.105292 13 H s
Vector 82 Occ=0.000000D+00 E= 3.042675D-01
MO Center= 4.4D-02, -3.8D-03, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -48.609172 6 C s 43 48.172536 2 C s
72 -38.828620 3 C s 130 37.971691 5 C s
74 18.440908 3 C py 132 17.560396 5 C py
16 -15.229393 1 C py 161 -12.639304 6 C py
45 -12.206393 2 C py 264 -8.271787 11 H s
Vector 83 Occ=0.000000D+00 E= 3.189917D-01
MO Center= -1.3D-02, -4.9D-03, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.352361 1 C s 72 -10.920573 3 C s
130 -10.866950 5 C s 101 9.934769 4 C s
161 -9.865314 6 C py 45 9.512193 2 C py
15 8.369557 1 C px 284 -6.997630 13 H s
254 -6.916511 10 H s 274 6.646220 12 H s
Vector 84 Occ=0.000000D+00 E= 3.224962D-01
MO Center= -1.2D+00, -5.2D-02, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.268201 2 C s 159 -25.193174 6 C s
44 22.014053 2 C px 160 -20.992686 6 C px
72 -18.347289 3 C s 130 18.379971 5 C s
73 18.025966 3 C px 131 -18.015783 5 C px
103 -14.656786 4 C py 16 14.085191 1 C py
Vector 85 Occ=0.000000D+00 E= 3.402710D-01
MO Center= 7.6D-01, 3.6D-02, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.868789 4 C s 15 11.349655 1 C px
159 -8.928405 6 C s 43 -8.686272 2 C s
244 7.246967 9 H s 160 -6.792106 6 C px
44 -6.684790 2 C px 188 -4.487027 7 O s
243 3.917484 9 H s 73 -3.836462 3 C px
Vector 86 Occ=0.000000D+00 E= 3.563032D-01
MO Center= -2.2D-01, -7.4D-03, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.820786 1 C s 72 -30.071443 3 C s
130 -30.161804 5 C s 101 22.505463 4 C s
15 21.506118 1 C px 131 14.150145 5 C px
73 13.705487 3 C px 102 -13.141938 4 C px
45 11.793990 2 C py 161 -11.247711 6 C py
Vector 87 Occ=0.000000D+00 E= 3.604167D-01
MO Center= 1.3D+00, 7.3D-02, 4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 25.810107 4 C py 72 -21.994629 3 C s
130 22.101568 5 C s 159 14.057838 6 C s
43 -13.889251 2 C s 131 13.878181 5 C px
73 -13.774768 3 C px 68 -5.948113 3 C s
126 5.969009 5 C s 264 4.925255 11 H s
Vector 88 Occ=0.000000D+00 E= 3.727394D-01
MO Center= -3.7D-01, -2.1D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.781355 3 C s 130 -37.958862 5 C s
43 -22.816376 2 C s 159 22.686205 6 C s
74 -21.062153 3 C py 132 -21.060908 5 C py
103 -14.148455 4 C py 45 14.069439 2 C py
161 13.923349 6 C py 264 8.610553 11 H s
Vector 89 Occ=0.000000D+00 E= 3.782828D-01
MO Center= 1.4D+00, 7.0D-02, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.218020 1 C s 101 -13.836820 4 C s
72 -13.036534 3 C s 130 -12.524439 5 C s
102 -8.690569 4 C px 45 7.740326 2 C py
73 7.544209 3 C px 161 -7.335220 6 C py
131 6.797842 5 C px 43 6.499038 2 C s
Vector 90 Occ=0.000000D+00 E= 3.940154D-01
MO Center= 5.9D-01, 1.4D-02, 9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 64.262048 4 C s 159 -29.442820 6 C s
43 -27.251190 2 C s 14 22.662526 1 C s
72 -11.103140 3 C s 15 9.629750 1 C px
130 -9.329219 5 C s 188 -8.555887 7 O s
73 -8.444662 3 C px 44 -8.218769 2 C px
Vector 91 Occ=0.000000D+00 E= 3.974091D-01
MO Center= 8.5D-02, 2.6D-02, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.674327 2 C s 159 -18.392148 6 C s
45 -13.442652 2 C py 161 -12.771449 6 C py
16 -7.371751 1 C py 130 6.600796 5 C s
132 5.822790 5 C py 72 -5.499157 3 C s
254 5.481100 10 H s 74 5.264113 3 C py
Vector 92 Occ=0.000000D+00 E= 4.109437D-01
MO Center= 9.5D-01, 2.2D-02, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.698666 1 C s 130 -7.621368 5 C s
188 -6.093195 7 O s 101 -5.129696 4 C s
159 4.972384 6 C s 126 3.764727 5 C s
45 3.692471 2 C py 72 -3.622510 3 C s
160 3.510327 6 C px 43 3.475275 2 C s
Vector 93 Occ=0.000000D+00 E= 4.159188D-01
MO Center= 1.1D+00, 8.2D-02, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.367995 3 C s 130 -53.316950 5 C s
43 -21.300354 2 C s 159 20.408305 6 C s
103 -16.438926 4 C py 74 -11.706884 3 C py
132 -11.498043 5 C py 44 -8.788208 2 C px
160 8.127841 6 C px 264 5.289810 11 H s
Vector 94 Occ=0.000000D+00 E= 4.369131D-01
MO Center= 3.5D-01, 1.6D-02, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.786706 1 C s 101 15.187329 4 C s
102 -9.641167 4 C px 72 -9.279043 3 C s
130 -9.094008 5 C s 161 -7.569847 6 C py
45 7.523364 2 C py 131 6.513062 5 C px
73 6.431198 3 C px 10 5.356599 1 C s
Vector 95 Occ=0.000000D+00 E= 4.492119D-01
MO Center= -5.9D-01, -2.7D-02, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.688249 4 C s 14 20.953259 1 C s
102 -8.886441 4 C px 72 -8.244796 3 C s
130 -8.154300 5 C s 43 -7.631274 2 C s
159 -7.627352 6 C s 15 6.349583 1 C px
161 -5.984592 6 C py 45 5.600970 2 C py
Vector 96 Occ=0.000000D+00 E= 4.683511D-01
MO Center= -5.6D-01, -2.8D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.977271 4 C py 39 -5.329559 2 C s
155 5.353031 6 C s 159 -5.187365 6 C s
43 5.147149 2 C s 130 4.641229 5 C s
68 -4.606493 3 C s 72 -4.558282 3 C s
126 4.559164 5 C s 132 3.315351 5 C py
Vector 97 Occ=0.000000D+00 E= 4.976865D-01
MO Center= -1.2D+00, -4.5D-02, 5.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 22.441972 4 C py 73 -13.747142 3 C px
130 13.481218 5 C s 131 13.532036 5 C px
72 -12.930705 3 C s 132 11.297045 5 C py
159 10.771313 6 C s 74 9.438561 3 C py
43 -7.844881 2 C s 160 7.781362 6 C px
Vector 98 Occ=0.000000D+00 E= 4.980255D-01
MO Center= -6.2D-01, -4.6D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.698370 4 C s 43 -12.739620 2 C s
97 -10.815777 4 C s 159 -10.315441 6 C s
15 7.308838 1 C px 73 -5.520397 3 C px
44 -5.404084 2 C px 102 -5.150834 4 C px
10 5.114604 1 C s 244 4.722425 9 H s
Vector 99 Occ=0.000000D+00 E= 5.045538D-01
MO Center= -2.2D-01, -1.7D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.474576 4 C s 43 -9.621338 2 C s
159 -9.594037 6 C s 10 -6.894284 1 C s
14 6.016113 1 C s 131 -5.123845 5 C px
73 -4.947191 3 C px 188 -4.925751 7 O s
104 -4.583695 4 C pz 39 -3.583379 2 C s
center of mass
--------------
x = 0.12700962 y = 0.00626408 z = -0.07766188
moments of inertia (a.u.)
------------------
710.006670433033 -25.402659279970 347.131375830100
-25.402659279970 1218.944624207017 17.600791304874
347.131375830100 17.600791304874 1140.188120680236
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.016499 -0.269310 -0.269310 0.555119
1 0 1 0 -0.030064 -0.027815 -0.027815 0.025566
1 0 0 1 -3.033866 -1.565170 -1.565170 0.096475
2 2 0 0 -39.446948 -240.686020 -240.686020 441.925092
2 1 1 0 -0.416125 -6.465318 -6.465318 12.514512
2 1 0 1 -8.479770 84.493710 84.493710 -177.467190
2 0 2 0 -33.689544 -111.986604 -111.986604 190.283664
2 0 1 1 -0.366299 4.455258 4.455258 -9.276814
2 0 0 2 -23.890687 -108.915477 -108.915477 193.940267
Line search:
step= 1.00 grad=-1.3D-04 hess= 2.1D-05 energy= -469.299047 mode=downhill
new step= 3.06 predicted energy= -469.299135
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.09917941 -0.11184711 0.66798593
2 C 6.0000 -1.45862555 1.12337407 0.58296136
3 C 6.0000 -0.08005624 1.21005850 0.42495392
4 C 6.0000 0.74173424 0.04548796 0.33528392
5 C 6.0000 0.05537833 -1.20247207 0.44102673
6 C 6.0000 -1.32447617 -1.26856735 0.59886007
7 O 8.0000 2.01387228 0.11501065 0.06131996
8 Na 11.0000 1.39400876 0.05754602 -1.97117483
9 H 1.0000 -3.17115607 -0.17115185 0.79201191
10 H 1.0000 -2.04521760 2.03358227 0.65242255
11 H 1.0000 0.42472013 2.16929773 0.39356224
12 H 1.0000 0.66434327 -2.09957505 0.42272451
13 H 1.0000 -1.80552164 -2.23770893 0.68096056
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 351.9227090673
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.9843468499 0.0448612717 0.1053520330
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.06936E-07
Largest S eigenvalue : 9.06936E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.07D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 5029.8
Time prior to 1st pass: 5029.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2990410886 -8.21D+02 3.20D-04 8.13D-04 5098.7
d= 0,ls=0.0,diis 2 -469.2991511944 -1.10D-04 1.25D-04 1.45D-04 5167.6
d= 0,ls=0.0,diis 3 -469.2991265014 2.47D-05 8.94D-05 4.15D-04 5236.6
d= 0,ls=0.0,diis 4 -469.2991664403 -3.99D-05 7.41D-06 1.62D-06 5305.5
d= 0,ls=0.0,diis 5 -469.2991665810 -1.41D-07 4.36D-06 4.57D-07 5374.4
Total DFT energy = -469.299166580968
One electron energy = -1343.587957084736
Coulomb energy = 579.982114850841
Exchange-Corr. energy = -57.616033414373
Nuclear repulsion energy = 351.922709067300
Numeric. integr. density = 60.000012484316
Total iterative time = 344.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.249412D+00
MO Center= 1.4D+00, 5.7D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658729 8 Na s 207 0.455135 8 Na s
205 -0.276378 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.186634D+00
MO Center= 1.4D+00, 5.7D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.446272 8 Na px 215 -0.447980 8 Na pz
212 -0.335272 8 Na pz 210 0.333239 8 Na px
101 0.197251 4 C s
Vector 11 Occ=2.000000D+00 E=-1.186172D+00
MO Center= 1.4D+00, 5.7D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633813 8 Na py 211 0.473124 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.184303D+00
MO Center= 1.4D+00, 5.8D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.449503 8 Na px 215 0.443110 8 Na pz
210 0.336048 8 Na px 212 0.331943 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.513821D-01
MO Center= 1.6D+00, 9.0D-02, 1.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.457462 7 O s 184 0.369167 7 O s
93 0.211905 4 C s 176 -0.159332 7 O s
Vector 14 Occ=2.000000D+00 E=-8.182954D-01
MO Center= -9.1D-01, -4.6D-02, 5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238571 2 C s 151 0.238670 6 C s
6 0.235027 1 C s 64 0.173808 3 C s
122 0.173853 5 C s
Vector 15 Occ=2.000000D+00 E=-7.227453D-01
MO Center= -7.1D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.257530 2 C s 151 -0.257405 6 C s
64 0.240494 3 C s 122 -0.240429 5 C s
Vector 16 Occ=2.000000D+00 E=-6.951388D-01
MO Center= -6.7D-01, -3.3D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292385 1 C s 93 -0.222739 4 C s
64 -0.186095 3 C s 122 -0.186044 5 C s
184 0.166326 7 O s 180 0.164013 7 O s
Vector 17 Occ=2.000000D+00 E=-5.835319D-01
MO Center= -6.0D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.229861 3 C s 130 -0.229777 5 C s
35 0.202490 2 C s 151 -0.202537 6 C s
64 -0.196943 3 C s 122 0.196818 5 C s
103 -0.157391 4 C py
Vector 18 Occ=2.000000D+00 E=-5.596669D-01
MO Center= -7.1D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.244885 4 C s 6 0.210843 1 C s
Vector 19 Occ=2.000000D+00 E=-4.855991D-01
MO Center= -1.1D+00, -5.5D-02, 5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.170918 1 C px 242 -0.151723 9 H s
Vector 20 Occ=2.000000D+00 E=-4.361718D-01
MO Center= -5.7D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.200485 3 C s 130 -0.200422 5 C s
95 -0.180316 4 C py 103 -0.179713 4 C py
152 -0.172349 6 C px 8 -0.168728 1 C py
36 0.164934 2 C px 65 -0.160779 3 C px
123 0.152771 5 C px
Vector 21 Occ=2.000000D+00 E=-4.303364D-01
MO Center= -5.3D-01, -2.5D-02, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.197723 4 C s
Vector 22 Occ=2.000000D+00 E=-3.971865D-01
MO Center= -7.7D-01, -3.8D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.159270 6 C py
Vector 23 Occ=2.000000D+00 E=-3.832538D-01
MO Center= 2.9D-01, 1.9D-02, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.218708 7 O px 94 -0.198392 4 C px
14 -0.194361 1 C s 184 0.191800 7 O s
7 -0.172957 1 C px 185 0.164313 7 O px
177 0.154681 7 O px
Vector 24 Occ=2.000000D+00 E=-3.724043D-01
MO Center= 3.4D-01, 2.2D-02, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.221971 4 C s 96 0.215940 4 C pz
183 0.158711 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.362379D-01
MO Center= -4.8D-01, -2.2D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.180508 7 O px 7 0.154139 1 C px
152 -0.153992 6 C px 36 -0.152464 2 C px
Vector 26 Occ=2.000000D+00 E=-3.272066D-01
MO Center= -5.2D-01, -2.3D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.227282 3 C s 130 -0.227227 5 C s
8 0.176035 1 C py 103 -0.165844 4 C py
37 -0.152425 2 C py 95 -0.152531 4 C py
Vector 27 Occ=2.000000D+00 E=-2.996943D-01
MO Center= -2.8D-01, -1.2D-02, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.219086 7 O pz 187 0.205092 7 O pz
9 -0.192390 1 C pz 38 -0.153826 2 C pz
154 -0.153908 6 C pz 179 0.151533 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.375941D-01
MO Center= -6.8D-01, -3.3D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197109 2 C pz 154 -0.196927 6 C pz
67 0.194986 3 C pz 125 -0.194800 5 C pz
71 0.176063 3 C pz 129 -0.176477 5 C pz
130 0.175014 5 C s 72 -0.173589 3 C s
42 0.160346 2 C pz 158 -0.160042 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.134269D-01
MO Center= 1.6D+00, 9.2D-02, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.480953 3 C s 130 -0.480731 5 C s
182 -0.384381 7 O py 186 -0.386033 7 O py
103 -0.344916 4 C py 178 -0.269398 7 O py
73 0.178853 3 C px 99 0.169892 4 C py
131 -0.168506 5 C px
Vector 30 Occ=2.000000D+00 E=-1.791392D-01
MO Center= 1.3D-01, 1.1D-02, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.448087 4 C s 187 0.253405 7 O pz
183 0.245857 7 O pz 9 0.198278 1 C pz
13 0.194670 1 C pz 179 0.170753 7 O pz
71 -0.160878 3 C pz 129 -0.160913 5 C pz
67 -0.158180 3 C pz 125 -0.158051 5 C pz
Vector 31 Occ=0.000000D+00 E=-6.906724D-02
MO Center= 1.3D+00, 4.5D-02, -2.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.246845 4 C s 208 -1.060626 8 Na s
43 -0.557590 2 C s 159 -0.555392 6 C s
209 -0.407809 8 Na s 73 -0.216964 3 C px
104 -0.212671 4 C pz 131 -0.199457 5 C px
207 0.198806 8 Na s 14 0.186273 1 C s
Vector 32 Occ=0.000000D+00 E=-1.023022D-02
MO Center= 8.5D-01, 3.1D-02, -1.7D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.519617 3 C s 130 -1.515777 5 C s
103 -1.096822 4 C py 131 -0.513935 5 C px
73 0.503654 3 C px 264 -0.492938 11 H s
274 0.493614 12 H s 223 0.411855 8 Na py
43 0.334228 2 C s 220 0.332809 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.439248D-03
MO Center= -8.7D-01, -7.2D-02, -2.0D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.464181 4 C s 43 -0.711762 2 C s
14 0.697566 1 C s 159 -0.700334 6 C s
225 0.625596 8 Na s 226 -0.583245 8 Na px
15 0.423505 1 C px 274 -0.422982 12 H s
264 -0.418552 11 H s 102 -0.378395 4 C px
Vector 34 Occ=0.000000D+00 E= 2.390758D-03
MO Center= 2.3D+00, -5.8D-02, -4.8D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.306018 8 Na s 209 1.228843 8 Na s
101 -0.886713 4 C s 208 0.609384 8 Na s
228 0.605695 8 Na pz 43 0.497941 2 C s
221 0.360527 8 Na pz 159 0.335562 6 C s
219 -0.291986 8 Na px 244 -0.262122 9 H s
Vector 35 Occ=0.000000D+00 E= 3.231644D-03
MO Center= -6.9D-02, 1.3D-01, -5.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.012462 6 C s 43 1.992424 2 C s
130 1.423746 5 C s 72 -1.405937 3 C s
131 -0.741525 5 C px 73 0.688173 3 C px
227 0.688423 8 Na py 74 0.593218 3 C py
161 -0.557833 6 C py 45 -0.530558 2 C py
Vector 36 Occ=0.000000D+00 E= 6.680235D-03
MO Center= 9.1D-01, 5.1D-02, -3.3D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.981562 1 C s 228 0.914492 8 Na pz
72 -0.884713 3 C s 130 -0.865528 5 C s
102 -0.853569 4 C px 159 -0.796864 6 C s
43 -0.775738 2 C s 244 0.771609 9 H s
15 0.762693 1 C px 101 0.647491 4 C s
Vector 37 Occ=0.000000D+00 E= 1.895892D-02
MO Center= 1.8D+00, 8.2D-02, -1.3D+00, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.811719 4 C s 222 -1.622135 8 Na px
226 1.458454 8 Na px 244 -1.232282 9 H s
15 -0.888827 1 C px 104 -0.790993 4 C pz
14 0.693246 1 C s 159 -0.638461 6 C s
43 -0.621980 2 C s 188 -0.555431 7 O s
Vector 38 Occ=0.000000D+00 E= 2.172445D-02
MO Center= 8.0D-01, 2.0D-02, -1.5D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.313793 3 C s 130 -3.319859 5 C s
103 -1.825258 4 C py 223 1.690900 8 Na py
227 -1.503664 8 Na py 161 0.848097 6 C py
45 0.831428 2 C py 132 -0.820863 5 C py
74 -0.725217 3 C py 73 0.717522 3 C px
Vector 39 Occ=0.000000D+00 E= 2.457322D-02
MO Center= -2.3D-01, -1.3D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.819079 4 C s 102 1.233344 4 C px
224 -1.144631 8 Na pz 244 1.026902 9 H s
209 -0.954453 8 Na s 14 -0.901311 1 C s
104 -0.867305 4 C pz 17 -0.739129 1 C pz
15 0.718278 1 C px 43 -0.668031 2 C s
Vector 40 Occ=0.000000D+00 E= 2.994686D-02
MO Center= -9.0D-01, -5.7D-02, -4.2D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.823618 3 C s 130 -4.817191 5 C s
254 -4.547779 10 H s 284 4.553853 13 H s
161 3.123726 6 C py 45 2.844803 2 C py
44 -2.651934 2 C px 160 2.319675 6 C px
16 -1.664904 1 C py 43 1.459350 2 C s
Vector 41 Occ=0.000000D+00 E= 3.084972D-02
MO Center= -1.2D+00, -8.1D-02, -7.9D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.605394 9 H s 15 3.314971 1 C px
14 -2.912937 1 C s 101 2.491078 4 C s
43 -2.347532 2 C s 159 -2.334970 6 C s
132 -1.728540 5 C py 74 1.704803 3 C py
284 1.519986 13 H s 254 1.499781 10 H s
Vector 42 Occ=0.000000D+00 E= 3.456751D-02
MO Center= 1.1D+00, 4.1D-02, -1.9D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.106457 4 C s 14 4.236660 1 C s
43 -3.414892 2 C s 159 -3.422400 6 C s
224 2.886377 8 Na pz 15 2.744123 1 C px
102 -2.675350 4 C px 72 -2.570503 3 C s
130 -2.523528 5 C s 244 2.306247 9 H s
Vector 43 Occ=0.000000D+00 E= 4.052793D-02
MO Center= -3.4D-01, -1.1D-02, 2.9D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.985401 4 C s 14 7.123822 1 C s
15 5.046755 1 C px 264 -3.801826 11 H s
274 -3.814277 12 H s 244 3.597995 9 H s
254 -3.291132 10 H s 284 -3.289897 13 H s
102 -2.787095 4 C px 74 2.507764 3 C py
Vector 44 Occ=0.000000D+00 E= 5.068780D-02
MO Center= 2.8D-01, 1.8D-02, 2.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.725865 2 C s 159 -13.706492 6 C s
72 -9.567159 3 C s 130 9.558019 5 C s
264 -8.022513 11 H s 274 8.049169 12 H s
74 7.249807 3 C py 132 6.700378 5 C py
161 -5.653672 6 C py 131 -5.425877 5 C px
Vector 45 Occ=0.000000D+00 E= 6.310874D-02
MO Center= -1.0D-01, -1.1D-02, -1.4D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.487871 9 H s 130 -4.204890 5 C s
254 -4.221622 10 H s 284 -4.207387 13 H s
72 -4.154422 3 C s 14 3.915500 1 C s
15 3.538111 1 C px 264 3.062522 11 H s
274 3.037516 12 H s 161 -3.002573 6 C py
Vector 46 Occ=0.000000D+00 E= 6.896214D-02
MO Center= 2.5D-01, 2.4D-03, -1.2D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.207958 4 C s 209 -4.008493 8 Na s
264 3.859390 11 H s 274 3.864524 12 H s
244 3.392831 9 H s 254 -3.362964 10 H s
284 -3.350888 13 H s 43 -2.884560 2 C s
159 -2.789296 6 C s 221 -2.420200 8 Na pz
Vector 47 Occ=0.000000D+00 E= 7.401206D-02
MO Center= 8.2D-01, 3.7D-02, -6.2D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.491308 4 C s 14 4.488170 1 C s
159 -4.403462 6 C s 43 -4.374950 2 C s
102 -3.094266 4 C px 72 -2.278560 3 C s
130 -2.193460 5 C s 222 -2.200776 8 Na px
219 1.865580 8 Na px 161 -1.635438 6 C py
Vector 48 Occ=0.000000D+00 E= 8.345175D-02
MO Center= 1.4D+00, 5.5D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.792517 2 C s 72 -4.730624 3 C s
130 4.748887 5 C s 159 -4.727575 6 C s
223 -2.680530 8 Na py 220 1.709363 8 Na py
161 -1.392246 6 C py 45 -1.320527 2 C py
227 1.242936 8 Na py 74 0.830872 3 C py
Vector 49 Occ=0.000000D+00 E= 9.232159D-02
MO Center= 4.0D-01, 1.4D-02, -4.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.516313 1 C s 102 -3.800150 4 C px
72 -3.126119 3 C s 130 -3.060367 5 C s
15 2.666161 1 C px 244 2.097174 9 H s
131 1.994791 5 C px 73 1.862193 3 C px
222 1.820582 8 Na px 104 1.801303 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.970014D-02
MO Center= -6.9D-01, -3.1D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.417282 4 C py 72 -6.826389 3 C s
130 6.851026 5 C s 43 -5.244713 2 C s
159 5.024069 6 C s 73 -4.632868 3 C px
131 4.273332 5 C px 160 2.558946 6 C px
44 -2.519461 2 C px 132 2.083819 5 C py
Vector 51 Occ=0.000000D+00 E= 1.006082D-01
MO Center= 1.0D+00, 4.9D-02, -6.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.208999 4 C s 159 -4.076076 6 C s
43 -3.839694 2 C s 131 -2.796854 5 C px
73 -2.604615 3 C px 104 -2.348829 4 C pz
221 -2.185336 8 Na pz 133 2.030786 5 C pz
208 -1.993431 8 Na s 75 1.977948 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.080171D-01
MO Center= -3.4D-01, -3.0D-02, -6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.048048 4 C s 14 8.756391 1 C s
159 -7.194483 6 C s 43 -7.108861 2 C s
209 4.665862 8 Na s 102 -4.173879 4 C px
72 -3.973364 3 C s 130 -3.970112 5 C s
15 2.778445 1 C px 264 -2.619029 11 H s
Vector 53 Occ=0.000000D+00 E= 1.143973D-01
MO Center= 1.6D-01, 3.5D-03, 8.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.650519 1 C s 101 30.833436 4 C s
72 -15.331498 3 C s 130 -15.291185 5 C s
43 -13.275666 2 C s 159 -13.282328 6 C s
15 10.493206 1 C px 102 -10.092524 4 C px
161 -6.638366 6 C py 45 6.545758 2 C py
Vector 54 Occ=0.000000D+00 E= 1.194367D-01
MO Center= -1.4D+00, -6.7D-02, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.632578 2 C s 159 -14.698808 6 C s
72 -11.733192 3 C s 130 11.647862 5 C s
44 6.767668 2 C px 160 -6.450364 6 C px
131 -5.701950 5 C px 73 5.395287 3 C px
103 -4.413058 4 C py 284 -3.781733 13 H s
Vector 55 Occ=0.000000D+00 E= 1.336733D-01
MO Center= -2.4D+00, -1.3D-01, 5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.355637 4 C s 43 -14.675221 2 C s
159 -14.616698 6 C s 15 12.427659 1 C px
244 10.678994 9 H s 14 7.776011 1 C s
132 -7.723094 5 C py 74 7.377053 3 C py
130 -5.305491 5 C s 72 -5.149956 3 C s
Vector 56 Occ=0.000000D+00 E= 1.354755D-01
MO Center= -1.4D+00, -7.4D-02, 7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.008826 3 C s 130 -37.020171 5 C s
43 -16.383679 2 C s 159 16.382431 6 C s
103 -13.243724 4 C py 161 11.619498 6 C py
45 10.967742 2 C py 132 -9.234307 5 C py
74 -9.116373 3 C py 254 -9.091109 10 H s
Vector 57 Occ=0.000000D+00 E= 1.414321D-01
MO Center= -4.4D-01, -4.1D-02, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.749509 6 C s 43 6.396425 2 C s
74 5.481068 3 C py 274 5.324965 12 H s
16 -5.265981 1 C py 132 5.184709 5 C py
264 -5.204928 11 H s 44 -4.381840 2 C px
284 4.023638 13 H s 160 3.994998 6 C px
Vector 58 Occ=0.000000D+00 E= 1.431312D-01
MO Center= 7.6D-01, 7.0D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.881214 4 C s 43 -12.282085 2 C s
159 -11.550725 6 C s 104 -7.485964 4 C pz
14 7.268693 1 C s 130 -5.670510 5 C s
73 -5.134888 3 C px 131 -5.018699 5 C px
72 -4.978154 3 C s 75 3.782617 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.466374D-01
MO Center= -1.2D+00, -7.5D-02, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.510391 4 C s 14 9.307351 1 C s
254 -3.822957 10 H s 284 -3.788125 13 H s
45 3.691580 2 C py 17 3.545578 1 C pz
161 -3.554760 6 C py 104 -3.091067 4 C pz
130 -2.921440 5 C s 46 -2.858030 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.488986D-01
MO Center= -1.2D+00, -6.3D-02, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.267690 1 C s 101 19.046346 4 C s
130 -7.381831 5 C s 72 -7.274933 3 C s
43 -5.574869 2 C s 159 -5.555074 6 C s
45 5.399154 2 C py 161 -5.332144 6 C py
15 5.101136 1 C px 254 -4.355132 10 H s
Vector 61 Occ=0.000000D+00 E= 1.514187D-01
MO Center= -1.2D-01, -1.7D-03, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -34.744502 3 C s 130 34.738074 5 C s
159 -31.964369 6 C s 43 31.789481 2 C s
103 16.105192 4 C py 16 -11.918422 1 C py
132 10.353944 5 C py 74 10.251640 3 C py
45 -6.959269 2 C py 161 -6.709651 6 C py
Vector 62 Occ=0.000000D+00 E= 1.560218D-01
MO Center= -6.1D-01, -4.2D-02, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.378254 1 C px 131 6.143179 5 C px
244 5.524521 9 H s 73 5.421120 3 C px
274 -4.941102 12 H s 264 -4.788756 11 H s
102 -4.680500 4 C px 44 -4.200232 2 C px
74 4.096243 3 C py 14 4.054696 1 C s
Vector 63 Occ=0.000000D+00 E= 1.575619D-01
MO Center= 1.9D-01, 3.0D-02, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.730410 2 C s 159 -31.828528 6 C s
72 -12.756022 3 C s 130 12.653414 5 C s
74 12.237599 3 C py 161 -11.975404 6 C py
45 -11.483707 2 C py 132 11.065439 5 C py
131 -10.788409 5 C px 264 -10.550391 11 H s
Vector 64 Occ=0.000000D+00 E= 1.671515D-01
MO Center= 2.5D-01, 2.0D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.442102 4 C s 102 5.496402 4 C px
209 -4.452708 8 Na s 221 -3.987706 8 Na pz
14 3.671360 1 C s 208 -2.731058 8 Na s
75 -2.376381 3 C pz 133 -2.339652 5 C pz
161 2.148459 6 C py 188 -2.017731 7 O s
Vector 65 Occ=0.000000D+00 E= 1.720470D-01
MO Center= -2.0D-01, -3.5D-03, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 18.049876 4 C py 131 11.602126 5 C px
73 -11.382758 3 C px 16 -8.407541 1 C py
44 -6.302976 2 C px 160 6.224527 6 C px
72 -5.245779 3 C s 130 5.076054 5 C s
264 4.659566 11 H s 274 -4.587237 12 H s
Vector 66 Occ=0.000000D+00 E= 1.786952D-01
MO Center= -1.4D+00, -7.6D-02, 6.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.882043 1 C px 244 8.960426 9 H s
254 -8.487751 10 H s 284 -8.486571 13 H s
161 -8.257733 6 C py 45 7.820014 2 C py
264 7.091792 11 H s 274 7.117968 12 H s
130 -6.817386 5 C s 72 -6.738653 3 C s
Vector 67 Occ=0.000000D+00 E= 2.002132D-01
MO Center= -5.3D-01, -9.4D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.965326 3 C s 130 -44.396646 5 C s
103 -34.682130 4 C py 159 -25.468610 6 C s
131 -20.387707 5 C px 14 -19.422900 1 C s
132 -19.505105 5 C py 43 14.361467 2 C s
16 -14.237236 1 C py 74 -12.617628 3 C py
Vector 68 Occ=0.000000D+00 E= 2.002574D-01
MO Center= -7.3D-01, -6.1D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 58.596061 1 C s 130 -49.267718 5 C s
101 -32.920518 4 C s 43 23.146863 2 C s
73 23.044050 3 C px 160 21.040205 6 C px
44 15.423264 2 C px 45 14.241771 2 C py
72 -12.844745 3 C s 131 11.931900 5 C px
Vector 69 Occ=0.000000D+00 E= 2.082346D-01
MO Center= 1.0D+00, 4.1D-02, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.294645 1 C s 208 -7.621777 8 Na s
104 -7.230219 4 C pz 221 -6.569510 8 Na pz
132 4.593762 5 C py 73 4.499507 3 C px
45 4.354280 2 C py 131 4.178412 5 C px
74 -4.108578 3 C py 160 3.991125 6 C px
Vector 70 Occ=0.000000D+00 E= 2.111251D-01
MO Center= -6.0D-01, -2.9D-02, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.210240 1 C s 101 -21.671028 4 C s
72 -16.979982 3 C s 130 -16.718686 5 C s
73 12.707226 3 C px 131 12.200764 5 C px
160 11.222661 6 C px 43 10.814236 2 C s
44 10.436764 2 C px 159 10.451891 6 C s
Vector 71 Occ=0.000000D+00 E= 2.177389D-01
MO Center= 4.3D-02, 8.5D-03, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.977078 2 C s 159 -66.426331 6 C s
103 -32.774134 4 C py 73 24.801832 3 C px
131 -24.120727 5 C px 16 -9.162665 1 C py
44 8.371724 2 C px 160 -7.622610 6 C px
161 -6.112976 6 C py 132 -5.663008 5 C py
Vector 72 Occ=0.000000D+00 E= 2.246498D-01
MO Center= -8.6D-02, -2.6D-03, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.380485 1 C s 101 47.820336 4 C s
72 -30.424862 3 C s 130 -29.276282 5 C s
159 -24.887957 6 C s 43 -23.838890 2 C s
15 13.615011 1 C px 102 -12.865149 4 C px
45 8.103177 2 C py 161 -7.937917 6 C py
Vector 73 Occ=0.000000D+00 E= 2.389533D-01
MO Center= -1.7D-01, -4.1D-03, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 99.841321 4 C s 43 -44.991145 2 C s
159 -44.692608 6 C s 14 41.229144 1 C s
130 -16.471584 5 C s 102 -15.977420 4 C px
132 -15.878596 5 C py 72 -15.536212 3 C s
74 14.587173 3 C py 15 13.604090 1 C px
Vector 74 Occ=0.000000D+00 E= 2.498249D-01
MO Center= 8.3D-01, 3.9D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 62.831859 3 C s 130 -63.094069 5 C s
159 38.600731 6 C s 43 -38.124847 2 C s
103 -17.304106 4 C py 74 -13.563867 3 C py
132 -13.304258 5 C py 161 9.964686 6 C py
45 9.324127 2 C py 44 -7.160020 2 C px
Vector 75 Occ=0.000000D+00 E= 2.557812D-01
MO Center= 1.4D+00, 6.5D-02, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.355912 4 C px 188 4.909974 7 O s
132 -3.014781 5 C py 219 -2.879440 8 Na px
74 2.833018 3 C py 45 -2.518284 2 C py
73 -2.452902 3 C px 161 2.435859 6 C py
130 -2.332359 5 C s 189 -2.230615 7 O px
Vector 76 Occ=0.000000D+00 E= 2.664198D-01
MO Center= -1.2D+00, -5.2D-02, 5.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 99.236174 1 C py 160 -91.480406 6 C px
73 87.521084 3 C px 103 -87.491284 4 C py
44 86.011555 2 C px 131 -82.229944 5 C px
45 54.954288 2 C py 132 -49.495961 5 C py
161 44.987924 6 C py 74 -40.168643 3 C py
Vector 77 Occ=0.000000D+00 E= 2.701612D-01
MO Center= 9.4D-02, -1.9D-03, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.171637 4 C s 14 -23.270590 1 C s
43 -17.394632 2 C s 159 -17.477058 6 C s
131 -13.976440 5 C px 73 -12.689550 3 C px
72 8.067497 3 C s 130 7.912635 5 C s
161 7.924043 6 C py 45 -7.701075 2 C py
Vector 78 Occ=0.000000D+00 E= 2.879548D-01
MO Center= 1.1D+00, 6.2D-02, -1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.064869 4 C s 43 -14.147820 2 C s
159 -13.701495 6 C s 73 -8.545030 3 C px
131 -7.670267 5 C px 97 -6.111485 4 C s
160 -4.917553 6 C px 44 -4.862376 2 C px
209 4.144004 8 Na s 15 4.080810 1 C px
Vector 79 Occ=0.000000D+00 E= 2.901550D-01
MO Center= -1.7D-02, -1.2D-02, 6.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.969598 3 C s 130 -21.066149 5 C s
159 -20.964364 6 C s 43 19.424377 2 C s
103 -17.436907 4 C py 131 -16.276215 5 C px
73 16.086255 3 C px 161 6.657529 6 C py
45 6.430309 2 C py 16 -6.261892 1 C py
Vector 80 Occ=0.000000D+00 E= 2.930027D-01
MO Center= -8.6D-01, -5.6D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.312613 4 C s 43 -14.008938 2 C s
14 -13.290395 1 C s 15 12.777212 1 C px
159 -12.537025 6 C s 132 -11.259348 5 C py
160 -10.867701 6 C px 74 10.678201 3 C py
44 -10.080783 2 C px 244 7.737968 9 H s
Vector 81 Occ=0.000000D+00 E= 3.022614D-01
MO Center= -6.5D-01, -3.2D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.460490 1 C s 101 21.982354 4 C s
130 -14.494034 5 C s 43 -10.413264 2 C s
45 9.467910 2 C py 72 -9.246320 3 C s
15 7.818308 1 C px 161 -7.607787 6 C py
254 -5.390362 10 H s 284 -5.148250 13 H s
Vector 82 Occ=0.000000D+00 E= 3.040240D-01
MO Center= 4.0D-02, -6.5D-03, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -49.106632 6 C s 43 48.238503 2 C s
72 -40.274425 3 C s 130 38.847314 5 C s
74 19.212424 3 C py 132 18.381460 5 C py
16 -16.373570 1 C py 161 -13.633023 6 C py
45 -12.883550 2 C py 264 -8.257787 11 H s
Vector 83 Occ=0.000000D+00 E= 3.187772D-01
MO Center= 1.2D-02, -8.1D-04, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.037678 1 C s 72 -10.194181 3 C s
130 -10.232881 5 C s 161 -9.670239 6 C py
45 9.334830 2 C py 101 9.010531 4 C s
15 7.589025 1 C px 284 -6.900315 13 H s
254 -6.837494 10 H s 274 6.855970 12 H s
Vector 84 Occ=0.000000D+00 E= 3.214177D-01
MO Center= -1.2D+00, -5.2D-02, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.766991 2 C s 159 -25.680802 6 C s
44 23.326534 2 C px 160 -22.410237 6 C px
73 19.834108 3 C px 131 -19.742980 5 C px
72 -18.724916 3 C s 130 18.747351 5 C s
103 -16.355778 4 C py 16 15.569557 1 C py
Vector 85 Occ=0.000000D+00 E= 3.404368D-01
MO Center= 7.9D-01, 3.8D-02, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.013299 4 C s 15 10.984932 1 C px
159 -9.085962 6 C s 43 -8.841773 2 C s
160 -7.109104 6 C px 244 7.077954 9 H s
44 -6.927933 2 C px 188 -4.382390 7 O s
73 -4.291329 3 C px 131 -4.310386 5 C px
Vector 86 Occ=0.000000D+00 E= 3.560244D-01
MO Center= -3.3D-01, -1.3D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.324962 1 C s 72 -29.816139 3 C s
130 -29.885786 5 C s 15 21.663820 1 C px
101 21.633551 4 C s 131 14.208788 5 C px
73 13.777433 3 C px 102 -12.756521 4 C px
45 11.711192 2 C py 161 -11.179931 6 C py
Vector 87 Occ=0.000000D+00 E= 3.603619D-01
MO Center= 1.3D+00, 7.5D-02, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -25.775135 4 C py 130 -24.363273 5 C s
72 24.230069 3 C s 73 13.318290 3 C px
131 -13.327986 5 C px 159 -12.905589 6 C s
43 12.709567 2 C s 68 5.894468 3 C s
126 -5.918275 5 C s 264 -4.509771 11 H s
Vector 88 Occ=0.000000D+00 E= 3.732283D-01
MO Center= -4.2D-01, -2.3D-02, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.016795 3 C s 130 -38.175108 5 C s
43 -24.656475 2 C s 159 24.531170 6 C s
74 -20.912539 3 C py 132 -20.747432 5 C py
45 13.824040 2 C py 161 13.815697 6 C py
103 -12.111255 4 C py 264 8.842918 11 H s
Vector 89 Occ=0.000000D+00 E= 3.787740D-01
MO Center= 1.5D+00, 7.8D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.150827 1 C s 101 -16.217184 4 C s
72 -12.942819 3 C s 130 -12.607153 5 C s
102 -8.639213 4 C px 73 8.167435 3 C px
45 7.603982 2 C py 43 7.516313 2 C s
131 7.390849 5 C px 159 7.092949 6 C s
Vector 90 Occ=0.000000D+00 E= 3.961412D-01
MO Center= 6.0D-01, -4.2D-02, 6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 64.507051 4 C s 159 -31.056851 6 C s
14 26.628507 1 C s 43 -25.963650 2 C s
72 -13.386967 3 C s 130 -10.817755 5 C s
15 10.183342 1 C px 188 -8.823310 7 O s
161 -8.149433 6 C py 73 -7.831921 3 C px
Vector 91 Occ=0.000000D+00 E= 3.973529D-01
MO Center= 8.1D-02, 8.2D-02, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.717129 2 C s 159 -14.774648 6 C s
45 -13.855456 2 C py 161 -12.092444 6 C py
101 -7.862990 4 C s 16 -7.705007 1 C py
130 6.469726 5 C s 132 5.980101 5 C py
254 5.778209 10 H s 284 -4.773225 13 H s
Vector 92 Occ=0.000000D+00 E= 4.110703D-01
MO Center= 9.1D-01, 1.7D-02, -2.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.354765 1 C s 101 -7.776706 4 C s
130 -7.168225 5 C s 159 6.203180 6 C s
188 -5.699675 7 O s 43 4.613689 2 C s
126 3.856079 5 C s 160 3.733161 6 C px
68 3.454927 3 C s 45 3.437398 2 C py
Vector 93 Occ=0.000000D+00 E= 4.164127D-01
MO Center= 1.1D+00, 8.3D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.266341 3 C s 130 -53.292612 5 C s
43 -20.953168 2 C s 159 19.829142 6 C s
103 -17.421010 4 C py 74 -11.864470 3 C py
132 -11.814770 5 C py 44 -8.186826 2 C px
160 7.417639 6 C px 274 -5.200308 12 H s
Vector 94 Occ=0.000000D+00 E= 4.362652D-01
MO Center= 3.6D-01, 1.7D-02, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.804504 1 C s 101 14.568684 4 C s
102 -9.411227 4 C px 72 -9.343515 3 C s
130 -9.117255 5 C s 161 -7.518767 6 C py
45 7.480621 2 C py 131 6.608849 5 C px
73 6.538055 3 C px 10 5.432388 1 C s
Vector 95 Occ=0.000000D+00 E= 4.490622D-01
MO Center= -5.5D-01, -2.5D-02, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.341267 4 C s 14 21.993142 1 C s
102 -9.399327 4 C px 72 -8.724245 3 C s
130 -8.654127 5 C s 43 -8.414655 2 C s
159 -8.399132 6 C s 15 6.800716 1 C px
161 -6.297010 6 C py 45 5.881425 2 C py
Vector 96 Occ=0.000000D+00 E= 4.682167D-01
MO Center= -5.6D-01, -2.7D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.538826 4 C py 39 -5.289528 2 C s
155 5.310989 6 C s 159 -5.102811 6 C s
43 5.056708 2 C s 68 -4.698754 3 C s
126 4.652456 5 C s 130 3.935480 5 C s
72 -3.857956 3 C s 132 3.078871 5 C py
Vector 97 Occ=0.000000D+00 E= 4.974900D-01
MO Center= -1.2D+00, -6.4D-02, 5.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.419398 4 C py 73 -13.069774 3 C px
130 13.116730 5 C s 131 12.934702 5 C px
72 -12.487264 3 C s 132 11.059102 5 C py
159 10.493310 6 C s 74 9.063375 3 C py
160 7.512244 6 C px 16 -7.390088 1 C py
Vector 98 Occ=0.000000D+00 E= 4.977900D-01
MO Center= -6.4D-01, -2.9D-02, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.241954 4 C s 43 -11.976289 2 C s
97 -10.632028 4 C s 159 -9.151398 6 C s
15 7.130354 1 C px 10 5.691447 1 C s
44 -5.327517 2 C px 73 -5.258341 3 C px
102 -5.283028 4 C px 244 4.724547 9 H s
Vector 99 Occ=0.000000D+00 E= 5.035583D-01
MO Center= -1.5D-01, -1.5D-02, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.280384 4 C s 43 -10.936899 2 C s
159 -10.849959 6 C s 10 -6.122076 1 C s
131 -5.983999 5 C px 73 -5.856853 3 C px
104 -4.785202 4 C pz 188 -4.420692 7 O s
39 -4.121363 2 C s 155 -4.131195 6 C s
center of mass
--------------
x = 0.13514848 y = 0.00662926 z = -0.07750429
moments of inertia (a.u.)
------------------
710.323754907013 -25.818143813566 354.248857180252
-25.818143813566 1228.568965098138 17.898371001054
354.248857180252 17.898371001054 1148.662535208322
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.065650 -0.459349 -0.459349 0.984347
1 0 1 0 -0.028023 -0.036442 -0.036442 0.044861
1 0 0 1 -3.042290 -1.573821 -1.573821 0.105352
2 2 0 0 -39.128995 -242.810051 -242.810051 446.491107
2 1 1 0 -0.399761 -6.566607 -6.566607 12.733453
2 1 0 1 -8.727796 86.172324 86.172324 -181.072444
2 0 2 0 -33.746056 -111.871120 -111.871120 189.996183
2 0 1 1 -0.377301 4.525108 4.525108 -9.427517
2 0 0 2 -23.891205 -109.104041 -109.104041 194.316878
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.966874 -0.211360 1.262310 -0.000308 -0.000024 0.000496
2 C -2.756403 2.122869 1.101637 -0.000176 -0.001410 -0.000879
3 C -0.151284 2.286679 0.803046 -0.001242 0.000063 0.000115
4 C 1.401674 0.085960 0.633595 0.004698 0.000232 -0.001833
5 C 0.104650 -2.272343 0.833420 -0.001220 -0.000209 0.000158
6 C -2.502897 -2.397245 1.131681 -0.000331 0.001374 -0.000898
7 O 3.805667 0.217339 0.115878 -0.000668 -0.000025 0.001785
8 Na 2.634295 0.108746 -3.724980 -0.001934 -0.000085 0.000441
9 H -5.992616 -0.323430 1.496685 -0.000061 -0.000002 -0.000077
10 H -3.864901 3.842913 1.232900 -0.000948 0.000603 0.000212
11 H 0.802605 4.099378 0.743725 0.001564 -0.000400 0.000134
12 H 1.255427 -3.967622 0.798833 0.001498 0.000581 0.000126
13 H -3.411941 -4.228657 1.286829 -0.000872 -0.000699 0.000219
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 177.17 |
----------------------------------------
| WALL | 0.15 | 177.65 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -469.29916658 -2.3D-04 0.00129 0.00046 0.02068 0.09433 5603.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39403 -0.00020
2 Stretch 1 6 1.39390 -0.00021
3 Stretch 1 9 1.08076 0.00005
4 Stretch 2 3 1.39030 0.00129
5 Stretch 2 10 1.08508 0.00103
6 Stretch 3 4 1.42815 -0.00008
7 Stretch 3 11 1.08440 0.00037
8 Stretch 4 5 1.42817 -0.00008
9 Stretch 4 7 1.30316 -0.00113
10 Stretch 4 8 2.39695 -0.00101
11 Stretch 5 6 1.39042 0.00129
12 Stretch 5 12 1.08442 0.00036
13 Stretch 6 13 1.08507 0.00103
14 Stretch 7 8 2.12569 0.00013
15 Bend 1 2 3 121.18483 0.00007
16 Bend 1 2 10 119.40453 -0.00030
17 Bend 1 6 5 121.18076 0.00007
18 Bend 1 6 13 119.40880 -0.00030
19 Bend 2 1 6 118.48351 -0.00009
20 Bend 2 1 9 120.75633 0.00005
21 Bend 2 3 4 121.79371 0.00011
22 Bend 2 3 11 121.33255 0.00079
23 Bend 3 2 10 119.40710 0.00023
24 Bend 3 4 5 115.55380 -0.00026
25 Bend 3 4 7 122.10164 0.00013
26 Bend 3 4 8 102.29257 -0.00035
27 Bend 4 3 11 116.84974 -0.00090
28 Bend 4 5 6 121.79445 0.00011
29 Bend 4 5 12 116.85622 -0.00090
30 Bend 4 7 8 85.11864 -0.00051
31 Bend 4 8 7 32.79962 -0.00032
32 Bend 5 4 7 122.09516 0.00014
33 Bend 5 4 8 101.91272 -0.00033
34 Bend 5 6 13 119.40678 0.00022
35 Bend 6 1 9 120.75863 0.00005
36 Bend 6 5 12 121.32423 0.00079
37 Bend 7 4 8 62.08174 0.00082
38 Torsion 1 2 3 4 0.34196 0.00002
39 Torsion 1 2 3 11 -177.81944 -0.00001
40 Torsion 1 6 5 4 -0.34701 -0.00002
41 Torsion 1 6 5 12 177.77299 0.00001
42 Torsion 2 1 6 5 -0.36734 0.00008
43 Torsion 2 1 6 13 178.93213 0.00003
44 Torsion 2 3 4 5 -0.99834 0.00004
45 Torsion 2 3 4 7 173.37481 0.00009
46 Torsion 2 3 4 8 108.77837 -0.00066
47 Torsion 3 2 1 6 0.36985 -0.00008
48 Torsion 3 2 1 9 179.92412 -0.00000
49 Torsion 3 4 5 6 1.00084 -0.00004
50 Torsion 3 4 5 12 -177.19906 -0.00010
51 Torsion 3 4 7 8 -87.24983 -0.00001
52 Torsion 3 4 8 7 120.00460 0.00027
53 Torsion 4 3 2 10 179.65383 -0.00003
54 Torsion 4 5 6 13 -179.64649 0.00003
55 Torsion 5 4 3 11 177.24145 0.00010
56 Torsion 5 4 7 8 86.75663 0.00003
57 Torsion 5 4 8 7 -120.18268 -0.00027
58 Torsion 5 6 1 9 -179.92161 0.00000
59 Torsion 6 1 2 10 -178.94203 -0.00003
60 Torsion 6 5 4 7 -173.37272 -0.00009
61 Torsion 6 5 4 8 -109.00101 0.00067
62 Torsion 7 4 3 11 -8.38539 0.00015
63 Torsion 7 4 5 12 8.42739 -0.00015
64 Torsion 8 4 3 11 -72.98184 -0.00061
65 Torsion 8 4 5 12 72.79909 0.00061
66 Torsion 9 1 2 10 0.61224 0.00004
67 Torsion 9 1 6 13 -0.62213 -0.00004
68 Torsion 10 2 3 11 1.49243 -0.00006
69 Torsion 12 5 6 13 -1.52650 0.00006
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.99522E-07
Largest S eigenvalue : 8.99522E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.00D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 5581.3
Time prior to 1st pass: 5581.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2991926148 -8.21D+02 3.36D-04 7.67D-04 5649.9
d= 0,ls=0.0,diis 2 -469.2993162613 -1.24D-04 9.38D-05 4.68D-05 5718.5
d= 0,ls=0.0,diis 3 -469.2993071481 9.11D-06 5.23D-05 1.63D-04 5787.1
d= 0,ls=0.0,diis 4 -469.2993220656 -1.49D-05 8.23D-06 2.19D-06 5855.7
d= 0,ls=0.0,diis 5 -469.2993222715 -2.06D-07 4.42D-06 3.62D-07 5924.3
Total DFT energy = -469.299322271474
One electron energy = -1342.901270952441
Coulomb energy = 579.651612645626
Exchange-Corr. energy = -57.616637483129
Nuclear repulsion energy = 351.566973518470
Numeric. integr. density = 60.000013721379
Total iterative time = 343.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248987D+00
MO Center= 1.4D+00, 5.9D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658718 8 Na s 207 0.455147 8 Na s
205 -0.276375 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.186197D+00
MO Center= 1.4D+00, 5.9D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.461578 8 Na px 215 -0.432303 8 Na pz
210 0.344665 8 Na px 212 -0.323540 8 Na pz
101 0.201057 4 C s
Vector 11 Occ=2.000000D+00 E=-1.185757D+00
MO Center= 1.4D+00, 5.9D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633819 8 Na py 211 0.473122 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.183883D+00
MO Center= 1.4D+00, 6.0D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.458315 8 Na pz 213 0.433819 8 Na px
212 0.343337 8 Na pz 210 0.324309 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.507603D-01
MO Center= 1.6D+00, 9.0D-02, 1.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.457779 7 O s 184 0.368679 7 O s
93 0.211414 4 C s 176 -0.159388 7 O s
Vector 14 Occ=2.000000D+00 E=-8.178685D-01
MO Center= -9.1D-01, -4.6D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238295 2 C s 151 0.238399 6 C s
6 0.235253 1 C s 64 0.174124 3 C s
122 0.174169 5 C s
Vector 15 Occ=2.000000D+00 E=-7.224549D-01
MO Center= -7.2D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.257759 2 C s 151 -0.257626 6 C s
64 0.240502 3 C s 122 -0.240439 5 C s
Vector 16 Occ=2.000000D+00 E=-6.945626D-01
MO Center= -6.7D-01, -3.3D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292076 1 C s 93 -0.223123 4 C s
64 -0.186220 3 C s 122 -0.186156 5 C s
184 0.165968 7 O s 180 0.164281 7 O s
Vector 17 Occ=2.000000D+00 E=-5.831610D-01
MO Center= -6.0D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.231504 3 C s 130 -0.231411 5 C s
35 0.202282 2 C s 151 -0.202339 6 C s
64 -0.197224 3 C s 122 0.197085 5 C s
103 -0.156967 4 C py
Vector 18 Occ=2.000000D+00 E=-5.593461D-01
MO Center= -7.1D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.244479 4 C s 6 0.211162 1 C s
Vector 19 Occ=2.000000D+00 E=-4.850729D-01
MO Center= -1.1D+00, -5.5D-02, 5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.170435 1 C px 242 -0.151483 9 H s
Vector 20 Occ=2.000000D+00 E=-4.357421D-01
MO Center= -5.7D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.200173 3 C s 130 -0.200091 5 C s
95 -0.180703 4 C py 103 -0.178499 4 C py
152 -0.171874 6 C px 8 -0.168581 1 C py
36 0.164432 2 C px 65 -0.160603 3 C px
123 0.152519 5 C px
Vector 21 Occ=2.000000D+00 E=-4.301583D-01
MO Center= -5.3D-01, -2.6D-02, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.197398 4 C s
Vector 22 Occ=2.000000D+00 E=-3.971111D-01
MO Center= -7.8D-01, -3.8D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.159860 6 C py 37 0.150038 2 C py
Vector 23 Occ=2.000000D+00 E=-3.828293D-01
MO Center= 3.1D-01, 2.1D-02, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.219969 7 O px 94 -0.199964 4 C px
14 -0.193419 1 C s 184 0.191373 7 O s
7 -0.171135 1 C px 185 0.165681 7 O px
177 0.155523 7 O px
Vector 24 Occ=2.000000D+00 E=-3.717609D-01
MO Center= 3.3D-01, 2.2D-02, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.219487 4 C s 96 0.215493 4 C pz
183 0.158694 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.356068D-01
MO Center= -5.1D-01, -2.4D-02, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.178449 7 O px 7 0.156111 1 C px
152 -0.154008 6 C px 36 -0.152370 2 C px
Vector 26 Occ=2.000000D+00 E=-3.269277D-01
MO Center= -5.2D-01, -2.3D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226976 3 C s 130 -0.226891 5 C s
8 0.175911 1 C py 103 -0.166239 4 C py
95 -0.152717 4 C py 37 -0.151752 2 C py
Vector 27 Occ=2.000000D+00 E=-2.991826D-01
MO Center= -2.8D-01, -1.2D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.219379 7 O pz 187 0.205752 7 O pz
9 -0.192093 1 C pz 38 -0.153460 2 C pz
154 -0.153553 6 C pz 179 0.151756 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.371208D-01
MO Center= -6.8D-01, -3.3D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197041 2 C pz 154 -0.196862 6 C pz
67 0.194986 3 C pz 125 -0.194822 5 C pz
71 0.175623 3 C pz 129 -0.176063 5 C pz
130 0.165798 5 C s 72 -0.164390 3 C s
42 0.160348 2 C pz 158 -0.160032 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.135087D-01
MO Center= 1.6D+00, 9.2D-02, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.483646 3 C s 130 -0.483407 5 C s
186 -0.386496 7 O py 182 -0.384328 7 O py
103 -0.345077 4 C py 178 -0.269375 7 O py
73 0.178276 3 C px 99 0.172153 4 C py
131 -0.167681 5 C px
Vector 30 Occ=2.000000D+00 E=-1.787537D-01
MO Center= 1.3D-01, 1.1D-02, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.450739 4 C s 187 0.253656 7 O pz
183 0.246013 7 O pz 9 0.198015 1 C pz
13 0.194271 1 C pz 179 0.170871 7 O pz
71 -0.160267 3 C pz 129 -0.160315 5 C pz
67 -0.158113 3 C pz 125 -0.157980 5 C pz
Vector 31 Occ=0.000000D+00 E=-6.920310D-02
MO Center= 1.4D+00, 4.7D-02, -2.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.233520 4 C s 208 -1.060152 8 Na s
43 -0.555933 2 C s 159 -0.553371 6 C s
209 -0.405386 8 Na s 73 -0.217757 3 C px
104 -0.212763 4 C pz 131 -0.199944 5 C px
207 0.198905 8 Na s 14 0.181432 1 C s
Vector 32 Occ=0.000000D+00 E=-1.016277D-02
MO Center= 9.0D-01, 3.3D-02, -1.7D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.517077 3 C s 130 -1.512539 5 C s
103 -1.076859 4 C py 274 0.500538 12 H s
131 -0.497958 5 C px 264 -0.499577 11 H s
73 0.485885 3 C px 223 0.414738 8 Na py
43 0.336250 2 C s 220 0.333429 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.390635D-03
MO Center= -7.6D-01, -6.6D-02, -2.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.474318 4 C s 14 0.749571 1 C s
43 -0.719065 2 C s 159 -0.707373 6 C s
225 0.610884 8 Na s 226 -0.586040 8 Na px
15 0.429710 1 C px 274 -0.429997 12 H s
264 -0.425436 11 H s 102 -0.390438 4 C px
Vector 34 Occ=0.000000D+00 E= 2.325947D-03
MO Center= 2.4D+00, -3.1D-02, -4.8D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.311390 8 Na s 209 1.229227 8 Na s
101 -0.846696 4 C s 208 0.606500 8 Na s
228 0.605908 8 Na pz 43 0.471752 2 C s
221 0.354969 8 Na pz 159 0.338457 6 C s
219 -0.291034 8 Na px 244 -0.266082 9 H s
Vector 35 Occ=0.000000D+00 E= 3.558242D-03
MO Center= -5.3D-02, 1.1D-01, -5.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.963600 6 C s 43 1.951518 2 C s
130 1.431318 5 C s 72 -1.414557 3 C s
131 -0.701544 5 C px 227 0.697259 8 Na py
73 0.647431 3 C px 74 0.595980 3 C py
161 -0.559297 6 C py 45 -0.533839 2 C py
Vector 36 Occ=0.000000D+00 E= 6.663202D-03
MO Center= 9.2D-01, 5.2D-02, -3.0D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.982195 1 C s 228 0.914441 8 Na pz
72 -0.881093 3 C s 130 -0.858470 5 C s
102 -0.852273 4 C px 159 -0.790080 6 C s
43 -0.764640 2 C s 244 0.766165 9 H s
15 0.755214 1 C px 101 0.624489 4 C s
Vector 37 Occ=0.000000D+00 E= 1.893581D-02
MO Center= 1.8D+00, 8.4D-02, -1.3D+00, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.811740 4 C s 222 -1.630239 8 Na px
226 1.462571 8 Na px 244 -1.229344 9 H s
15 -0.875671 1 C px 14 0.766896 1 C s
104 -0.755418 4 C pz 159 -0.646620 6 C s
43 -0.630107 2 C s 188 -0.536195 7 O s
Vector 38 Occ=0.000000D+00 E= 2.176433D-02
MO Center= 8.2D-01, 2.1D-02, -1.5D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.349203 3 C s 130 -3.350565 5 C s
103 -1.868755 4 C py 223 1.686067 8 Na py
227 -1.495690 8 Na py 161 0.879967 6 C py
45 0.861444 2 C py 132 -0.836337 5 C py
73 0.751393 3 C px 74 -0.736096 3 C py
Vector 39 Occ=0.000000D+00 E= 2.494442D-02
MO Center= -2.0D-01, -1.1D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.761173 4 C s 102 1.327988 4 C px
224 -1.177442 8 Na pz 14 -1.170661 1 C s
244 1.017845 9 H s 209 -0.978021 8 Na s
104 -0.917635 4 C pz 17 -0.726367 1 C pz
73 -0.664041 3 C px 15 0.658355 1 C px
Vector 40 Occ=0.000000D+00 E= 3.002511D-02
MO Center= -8.8D-01, -5.4D-02, -4.2D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.884660 3 C s 130 -4.881015 5 C s
254 -4.532780 10 H s 284 4.534552 13 H s
161 3.101888 6 C py 45 2.826075 2 C py
44 -2.655630 2 C px 160 2.326893 6 C px
16 -1.668768 1 C py 43 1.438862 2 C s
Vector 41 Occ=0.000000D+00 E= 3.085092D-02
MO Center= -1.2D+00, -8.2D-02, -7.9D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.480234 9 H s 15 3.195168 1 C px
14 -3.032996 1 C s 101 2.317895 4 C s
43 -2.281433 2 C s 159 -2.272663 6 C s
132 -1.694208 5 C py 74 1.664382 3 C py
284 1.569002 13 H s 254 1.534592 10 H s
Vector 42 Occ=0.000000D+00 E= 3.461379D-02
MO Center= 1.1D+00, 4.0D-02, -1.9D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.383355 4 C s 14 4.296698 1 C s
43 -3.564882 2 C s 159 -3.569822 6 C s
15 2.902538 1 C px 224 2.854338 8 Na pz
102 -2.679128 4 C px 72 -2.562693 3 C s
130 -2.512243 5 C s 244 2.477068 9 H s
Vector 43 Occ=0.000000D+00 E= 4.062213D-02
MO Center= -3.1D-01, -9.6D-03, 3.3D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.141058 4 C s 14 7.187439 1 C s
15 5.101366 1 C px 264 -3.854690 11 H s
274 -3.869559 12 H s 244 3.630829 9 H s
254 -3.255307 10 H s 284 -3.253056 13 H s
102 -2.784070 4 C px 43 -2.591047 2 C s
Vector 44 Occ=0.000000D+00 E= 5.094526D-02
MO Center= 2.6D-01, 1.7D-02, 2.2D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.567181 2 C s 159 -13.543247 6 C s
72 -9.551961 3 C s 130 9.539629 5 C s
264 -8.028423 11 H s 274 8.056905 12 H s
74 7.297486 3 C py 132 6.764017 5 C py
161 -5.713204 6 C py 45 -5.404166 2 C py
Vector 45 Occ=0.000000D+00 E= 6.315918D-02
MO Center= -5.0D-02, -7.9D-03, -1.4D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.531809 9 H s 130 -4.213351 5 C s
254 -4.215223 10 H s 284 -4.199514 13 H s
72 -4.156261 3 C s 14 4.007033 1 C s
15 3.630742 1 C px 161 -2.991803 6 C py
264 2.988951 11 H s 274 2.961155 12 H s
Vector 46 Occ=0.000000D+00 E= 6.876890D-02
MO Center= 2.1D-01, 7.0D-04, -1.2D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.626577 4 C s 209 -3.969458 8 Na s
264 3.849807 11 H s 274 3.855454 12 H s
244 3.397500 9 H s 254 -3.393065 10 H s
284 -3.379799 13 H s 43 -2.634623 2 C s
159 -2.533831 6 C s 221 -2.367592 8 Na pz
Vector 47 Occ=0.000000D+00 E= 7.434566D-02
MO Center= 8.6D-01, 3.8D-02, -6.7D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.355046 4 C s 14 5.593837 1 C s
43 -4.799608 2 C s 159 -4.823113 6 C s
102 -3.388570 4 C px 72 -2.807774 3 C s
130 -2.720832 5 C s 222 -2.232615 8 Na px
161 -1.880542 6 C py 219 1.858775 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.348474D-02
MO Center= 1.5D+00, 5.6D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.689968 3 C s 130 4.698453 5 C s
43 4.571268 2 C s 159 -4.504988 6 C s
223 -2.676832 8 Na py 220 1.699532 8 Na py
161 -1.508222 6 C py 45 -1.453179 2 C py
227 1.242762 8 Na py 103 1.080883 4 C py
Vector 49 Occ=0.000000D+00 E= 9.220340D-02
MO Center= 4.3D-01, 1.6D-02, -3.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.827680 1 C s 102 -3.921567 4 C px
72 -3.265780 3 C s 130 -3.195164 5 C s
15 2.717831 1 C px 131 2.098024 5 C px
244 2.080034 9 H s 73 1.958498 3 C px
104 1.843712 4 C pz 101 1.827106 4 C s
Vector 50 Occ=0.000000D+00 E= 9.954688D-02
MO Center= -6.9D-01, -3.1D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.022873 4 C py 72 -6.525174 3 C s
130 6.532339 5 C s 43 -5.191530 2 C s
159 4.957730 6 C s 73 -4.388370 3 C px
131 4.058801 5 C px 160 2.413253 6 C px
44 -2.393923 2 C px 132 1.866814 5 C py
Vector 51 Occ=0.000000D+00 E= 1.006443D-01
MO Center= 1.1D+00, 5.2D-02, -6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.010876 4 C s 159 -4.447945 6 C s
43 -4.236694 2 C s 131 -2.736042 5 C px
73 -2.588529 3 C px 104 -2.309735 4 C pz
221 -2.190695 8 Na pz 133 2.033868 5 C pz
208 -2.033558 8 Na s 75 1.984043 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.080935D-01
MO Center= -3.9D-01, -3.4D-02, -6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.079369 4 C s 14 6.921801 1 C s
159 -6.389627 6 C s 43 -6.287772 2 C s
209 4.507780 8 Na s 102 -3.580857 4 C px
72 -3.025260 3 C s 130 -3.015193 5 C s
264 -2.549027 11 H s 274 -2.554405 12 H s
Vector 53 Occ=0.000000D+00 E= 1.144591D-01
MO Center= 1.8D-01, 5.3D-03, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.674714 1 C s 101 30.873170 4 C s
72 -15.136629 3 C s 130 -15.081372 5 C s
43 -13.365309 2 C s 159 -13.392840 6 C s
15 10.483950 1 C px 102 -10.164189 4 C px
161 -6.652244 6 C py 45 6.548075 2 C py
Vector 54 Occ=0.000000D+00 E= 1.200169D-01
MO Center= -1.4D+00, -6.7D-02, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.856202 2 C s 159 -13.923681 6 C s
72 -11.284770 3 C s 130 11.193102 5 C s
44 6.629629 2 C px 160 -6.322988 6 C px
131 -5.401957 5 C px 73 5.110481 3 C px
103 -4.244951 4 C py 284 -3.751180 13 H s
Vector 55 Occ=0.000000D+00 E= 1.336884D-01
MO Center= -2.4D+00, -1.3D-01, 5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.224164 4 C s 43 -15.148368 2 C s
159 -15.098821 6 C s 15 12.565543 1 C px
244 10.700708 9 H s 14 8.267590 1 C s
132 -7.846163 5 C py 74 7.484103 3 C py
130 -5.405600 5 C s 72 -5.271889 3 C s
Vector 56 Occ=0.000000D+00 E= 1.356267D-01
MO Center= -1.4D+00, -7.5D-02, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.137707 3 C s 130 -38.163505 5 C s
43 -17.247916 2 C s 159 17.214088 6 C s
103 -13.201654 4 C py 161 11.667153 6 C py
45 10.985214 2 C py 132 -9.317192 5 C py
74 -9.223362 3 C py 254 -9.136885 10 H s
Vector 57 Occ=0.000000D+00 E= 1.417241D-01
MO Center= -4.2D-01, -4.3D-02, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.063215 6 C s 43 7.721523 2 C s
74 5.718758 3 C py 274 5.504471 12 H s
132 5.386287 5 C py 264 -5.369758 11 H s
16 -5.232103 1 C py 72 -4.498146 3 C s
130 4.380214 5 C s 44 -3.975178 2 C px
Vector 58 Occ=0.000000D+00 E= 1.435270D-01
MO Center= 8.4D-01, 7.9D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.032309 4 C s 43 -11.650087 2 C s
159 -10.856895 6 C s 104 -7.651073 4 C pz
73 -5.441930 3 C px 14 5.367403 1 C s
131 -5.378744 5 C px 130 -4.833440 5 C s
72 -4.081569 3 C s 75 4.005007 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.468194D-01
MO Center= -1.3D+00, -7.8D-02, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.205588 1 C s 101 8.613546 4 C s
254 -3.956676 10 H s 284 -3.921273 13 H s
45 3.765740 2 C py 161 -3.620226 6 C py
17 3.410763 1 C pz 46 -2.721592 2 C pz
162 -2.683809 6 C pz 130 -2.620624 5 C s
Vector 60 Occ=0.000000D+00 E= 1.492017D-01
MO Center= -1.2D+00, -6.8D-02, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.638325 4 C s 14 20.516090 1 C s
130 -7.681524 5 C s 72 -7.442246 3 C s
43 -6.653447 2 C s 159 -6.508401 6 C s
45 5.321321 2 C py 15 5.273732 1 C px
161 -5.244070 6 C py 254 -4.209060 10 H s
Vector 61 Occ=0.000000D+00 E= 1.515518D-01
MO Center= -1.8D-01, -2.6D-03, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.445276 3 C s 130 -33.433479 5 C s
159 30.423081 6 C s 43 -30.237939 2 C s
103 -15.984983 4 C py 16 11.616291 1 C py
132 -9.657738 5 C py 74 -9.514130 3 C py
45 6.495231 2 C py 161 6.245805 6 C py
Vector 62 Occ=0.000000D+00 E= 1.560934D-01
MO Center= -6.0D-01, -4.9D-02, 6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.535879 1 C px 131 6.072121 5 C px
244 5.540958 9 H s 73 5.288693 3 C px
14 5.119435 1 C s 274 -4.909899 12 H s
264 -4.687679 11 H s 102 -4.655470 4 C px
101 4.574225 4 C s 44 -4.146335 2 C px
Vector 63 Occ=0.000000D+00 E= 1.574938D-01
MO Center= 2.1D-01, 3.9D-02, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.487056 2 C s 159 -32.603636 6 C s
72 -14.159395 3 C s 130 14.033435 5 C s
74 12.671138 3 C py 161 -12.288587 6 C py
45 -11.816992 2 C py 132 11.530771 5 C py
264 -10.669970 11 H s 274 10.598932 12 H s
Vector 64 Occ=0.000000D+00 E= 1.677095D-01
MO Center= 2.6D-01, 2.1D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.061737 4 C s 102 5.567737 4 C px
209 -4.361005 8 Na s 221 -3.928112 8 Na pz
14 3.786196 1 C s 208 -2.795911 8 Na s
75 -2.298287 3 C pz 133 -2.258755 5 C pz
161 2.205482 6 C py 73 -2.148292 3 C px
Vector 65 Occ=0.000000D+00 E= 1.723895D-01
MO Center= -1.9D-01, -1.8D-03, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 18.396124 4 C py 131 11.734530 5 C px
73 -11.512158 3 C px 16 -8.062302 1 C py
44 -6.156992 2 C px 160 6.033792 6 C px
72 -6.000154 3 C s 130 5.810881 5 C s
264 4.797502 11 H s 274 -4.716093 12 H s
Vector 66 Occ=0.000000D+00 E= 1.790074D-01
MO Center= -1.4D+00, -7.7D-02, 6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.956672 1 C px 244 8.962383 9 H s
254 -8.512630 10 H s 284 -8.513684 13 H s
161 -8.299860 6 C py 45 7.866260 2 C py
274 7.054605 12 H s 14 7.004408 1 C s
264 7.021192 11 H s 130 -6.906965 5 C s
Vector 67 Occ=0.000000D+00 E= 1.991451D-01
MO Center= -7.0D-01, -4.5D-02, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.750962 1 C s 72 -33.149645 3 C s
101 -32.578201 4 C s 130 -31.513522 5 C s
160 19.257866 6 C px 44 17.922579 2 C px
73 17.333072 3 C px 131 17.142725 5 C px
159 16.867556 6 C s 43 15.964739 2 C s
Vector 68 Occ=0.000000D+00 E= 2.001799D-01
MO Center= -5.3D-01, -2.6D-02, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -57.943630 5 C s 72 56.916228 3 C s
103 -35.780404 4 C py 43 20.605038 2 C s
159 -20.136305 6 C s 73 17.223394 3 C px
132 -17.199615 5 C py 74 -15.654363 3 C py
16 -15.128677 1 C py 131 -14.848002 5 C px
Vector 69 Occ=0.000000D+00 E= 2.077822D-01
MO Center= 1.0D+00, 4.1D-02, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.020920 1 C s 208 -7.236075 8 Na s
73 6.986753 3 C px 104 -6.924925 4 C pz
131 6.677829 5 C px 160 6.456904 6 C px
221 -6.295508 8 Na pz 45 5.977775 2 C py
44 5.666510 2 C px 132 5.636152 5 C py
Vector 70 Occ=0.000000D+00 E= 2.116771D-01
MO Center= -6.5D-01, -3.1D-02, 5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.294795 1 C s 101 -22.286037 4 C s
72 -16.382968 3 C s 130 -16.112141 5 C s
73 12.154702 3 C px 131 11.616569 5 C px
43 10.847433 2 C s 160 10.658294 6 C px
159 10.263164 6 C s 44 9.950832 2 C px
Vector 71 Occ=0.000000D+00 E= 2.168293D-01
MO Center= 9.0D-02, 1.1D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.319634 2 C s 159 -65.813231 6 C s
103 -34.362627 4 C py 73 25.918957 3 C px
131 -25.103224 5 C px 44 9.152050 2 C px
160 -8.473928 6 C px 16 -8.094708 1 C py
132 -6.742316 5 C py 161 -5.391451 6 C py
Vector 72 Occ=0.000000D+00 E= 2.256765D-01
MO Center= -1.2D-01, -3.6D-03, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.654595 1 C s 101 48.364758 4 C s
72 -30.978463 3 C s 130 -29.765314 5 C s
159 -25.363837 6 C s 43 -24.410947 2 C s
15 13.895605 1 C px 102 -12.941032 4 C px
45 8.291060 2 C py 161 -8.114981 6 C py
Vector 73 Occ=0.000000D+00 E= 2.383894D-01
MO Center= -1.4D-01, -2.6D-03, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 100.908921 4 C s 43 -45.832024 2 C s
159 -45.535080 6 C s 14 39.539288 1 C s
102 -15.961852 4 C px 132 -16.024210 5 C py
130 -15.193047 5 C s 74 14.645888 3 C py
72 -14.308328 3 C s 15 13.497715 1 C px
Vector 74 Occ=0.000000D+00 E= 2.513430D-01
MO Center= 8.4D-01, 4.0D-02, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.990468 3 C s 130 -61.295356 5 C s
159 39.297219 6 C s 43 -38.856206 2 C s
103 -20.476481 4 C py 132 -15.129945 5 C py
74 -15.029157 3 C py 161 11.908992 6 C py
45 11.703236 2 C py 16 7.117431 1 C py
Vector 75 Occ=0.000000D+00 E= 2.569218D-01
MO Center= 1.3D+00, 6.1D-02, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.233299 4 C s 43 -5.755524 2 C s
159 -5.721021 6 C s 102 5.129491 4 C px
188 4.593827 7 O s 73 -4.242998 3 C px
132 -3.954826 5 C py 131 -3.715805 5 C px
74 3.503816 3 C py 45 -3.024833 2 C py
Vector 76 Occ=0.000000D+00 E= 2.661057D-01
MO Center= -1.3D+00, -5.8D-02, 5.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 98.830009 1 C py 160 -90.581688 6 C px
73 85.907425 3 C px 44 85.171313 2 C px
103 -84.837115 4 C py 131 -80.827932 5 C px
45 54.027868 2 C py 132 -48.281108 5 C py
161 44.217148 6 C py 74 -39.099042 3 C py
Vector 77 Occ=0.000000D+00 E= 2.717340D-01
MO Center= 1.6D-01, 4.9D-03, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.066436 1 C s 101 -25.659023 4 C s
43 16.601094 2 C s 159 16.627038 6 C s
131 13.630196 5 C px 73 12.755573 3 C px
72 -9.759004 3 C s 130 -9.488717 5 C s
45 8.015200 2 C py 161 -7.933238 6 C py
Vector 78 Occ=0.000000D+00 E= 2.872075D-01
MO Center= 1.2D+00, 6.2D-02, -1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.597496 4 C s 43 -13.345070 2 C s
159 -13.222232 6 C s 73 -8.350721 3 C px
131 -7.598873 5 C px 97 -5.894579 4 C s
44 -4.554427 2 C px 160 -4.470675 6 C px
209 4.116927 8 Na s 221 4.031150 8 Na pz
Vector 79 Occ=0.000000D+00 E= 2.907243D-01
MO Center= 1.4D-02, -5.3D-03, 2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.338255 3 C s 130 -21.372210 5 C s
159 -20.757436 6 C s 103 -20.045013 4 C py
43 19.126576 2 C s 73 18.452356 3 C px
131 -18.478945 5 C px 161 7.999219 6 C py
45 7.947213 2 C py 132 -6.781104 5 C py
Vector 80 Occ=0.000000D+00 E= 2.930291D-01
MO Center= -8.0D-01, -5.6D-02, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.364723 4 C s 43 -14.691915 2 C s
15 13.058253 1 C px 159 -12.894823 6 C s
14 -11.535244 1 C s 132 -11.396257 5 C py
74 10.912391 3 C py 160 -10.701556 6 C px
44 -9.983463 2 C px 244 7.758091 9 H s
Vector 81 Occ=0.000000D+00 E= 3.024113D-01
MO Center= -6.5D-01, -3.6D-02, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.192326 1 C s 101 22.525991 4 C s
130 -14.480859 5 C s 43 -11.093333 2 C s
45 9.436944 2 C py 72 -8.795199 3 C s
15 7.775534 1 C px 161 -7.226934 6 C py
254 -5.251678 10 H s 97 -5.080421 4 C s
Vector 82 Occ=0.000000D+00 E= 3.041910D-01
MO Center= 6.7D-02, -4.8D-04, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -48.326088 6 C s 43 47.307291 2 C s
72 -40.357904 3 C s 130 38.846616 5 C s
74 20.667672 3 C py 132 20.147912 5 C py
16 -19.527125 1 C py 161 -14.859853 6 C py
45 -14.389338 2 C py 103 9.714086 4 C py
Vector 83 Occ=0.000000D+00 E= 3.187507D-01
MO Center= -4.5D-02, -1.3D-03, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.091144 1 C s 130 -10.230940 5 C s
72 -10.108311 3 C s 161 -9.812199 6 C py
45 9.476844 2 C py 101 8.962240 4 C s
15 7.790728 1 C px 284 -7.023954 13 H s
254 -6.977301 10 H s 274 6.844642 12 H s
Vector 84 Occ=0.000000D+00 E= 3.212646D-01
MO Center= -1.2D+00, -5.6D-02, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.562836 2 C s 159 -27.465587 6 C s
44 24.315850 2 C px 160 -23.438031 6 C px
73 21.367715 3 C px 131 -21.293853 5 C px
72 -20.431175 3 C s 130 20.441295 5 C s
103 -17.530628 4 C py 16 16.334549 1 C py
Vector 85 Occ=0.000000D+00 E= 3.406758D-01
MO Center= 7.8D-01, 3.7D-02, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.207239 4 C s 15 10.833173 1 C px
159 -9.269097 6 C s 43 -9.007178 2 C s
160 -7.436226 6 C px 44 -7.164492 2 C px
244 7.005688 9 H s 14 -5.131704 1 C s
131 -4.618579 5 C px 73 -4.567014 3 C px
Vector 86 Occ=0.000000D+00 E= 3.559002D-01
MO Center= -3.6D-01, -1.5D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.191116 1 C s 72 -29.574063 3 C s
130 -29.565167 5 C s 15 21.597234 1 C px
101 20.709487 4 C s 131 14.369398 5 C px
73 13.906115 3 C px 102 -12.533362 4 C px
45 11.625004 2 C py 161 -11.096111 6 C py
Vector 87 Occ=0.000000D+00 E= 3.601666D-01
MO Center= 1.3D+00, 7.6D-02, -4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -25.440216 4 C py 130 -24.911975 5 C s
72 24.668608 3 C s 73 12.945584 3 C px
131 -12.911905 5 C px 159 -12.599387 6 C s
43 12.354902 2 C s 68 5.853730 3 C s
126 -5.867848 5 C s 264 -4.484979 11 H s
Vector 88 Occ=0.000000D+00 E= 3.739177D-01
MO Center= -4.5D-01, -2.6D-02, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.984065 3 C s 130 -39.118870 5 C s
43 -25.007929 2 C s 159 24.878268 6 C s
74 -20.959989 3 C py 132 -20.787832 5 C py
45 13.804004 2 C py 161 13.858973 6 C py
103 -12.068703 4 C py 264 8.837926 11 H s
Vector 89 Occ=0.000000D+00 E= 3.796295D-01
MO Center= 1.6D+00, 8.3D-02, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.902692 1 C s 101 -18.947657 4 C s
72 -12.314890 3 C s 130 -12.143143 5 C s
43 8.659308 2 C s 73 8.505663 3 C px
102 -8.374294 4 C px 159 8.325541 6 C s
131 7.700955 5 C px 45 7.277457 2 C py
Vector 90 Occ=0.000000D+00 E= 3.975714D-01
MO Center= 9.1D-02, -8.6D-02, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.042409 6 C s 43 -13.904999 2 C s
161 13.812520 6 C py 45 12.413426 2 C py
101 -8.026707 4 C s 16 7.924877 1 C py
284 5.750084 13 H s 72 5.542237 3 C s
74 -5.551826 3 C py 254 -4.795803 10 H s
Vector 91 Occ=0.000000D+00 E= 3.988075D-01
MO Center= 6.1D-01, 1.3D-01, 4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 64.039630 4 C s 14 30.504450 1 C s
43 -30.282573 2 C s 159 -26.583810 6 C s
72 -14.068714 3 C s 130 -13.568737 5 C s
15 10.501739 1 C px 188 -9.165529 7 O s
45 8.075811 2 C py 102 -7.764474 4 C px
Vector 92 Occ=0.000000D+00 E= 4.115026D-01
MO Center= 8.6D-01, 1.2D-02, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.978925 4 C s 14 -8.998106 1 C s
159 -8.134822 6 C s 130 6.460170 5 C s
43 -6.400246 2 C s 188 5.062186 7 O s
160 -4.055408 6 C px 74 3.869030 3 C py
126 -3.849893 5 C s 73 -3.501156 3 C px
Vector 93 Occ=0.000000D+00 E= 4.171665D-01
MO Center= 1.1D+00, 8.4D-02, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.907751 3 C s 130 -53.045442 5 C s
43 -20.554065 2 C s 159 19.097670 6 C s
103 -18.335106 4 C py 132 -12.130990 5 C py
74 -11.987122 3 C py 44 -7.589765 2 C px
160 6.695321 6 C px 274 -5.112818 12 H s
Vector 94 Occ=0.000000D+00 E= 4.355832D-01
MO Center= 3.6D-01, 1.8D-02, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.100405 1 C s 101 13.858905 4 C s
72 -9.537075 3 C s 102 -9.216742 4 C px
130 -9.227047 5 C s 45 7.542624 2 C py
161 -7.572925 6 C py 131 6.721075 5 C px
73 6.665887 3 C px 10 5.528157 1 C s
Vector 95 Occ=0.000000D+00 E= 4.489194D-01
MO Center= -4.7D-01, -2.0D-02, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.430077 4 C s 14 23.634280 1 C s
102 -10.053248 4 C px 43 -9.445344 2 C s
72 -9.388110 3 C s 159 -9.416226 6 C s
130 -9.343547 5 C s 15 7.393043 1 C px
161 -6.716123 6 C py 45 6.272806 2 C py
Vector 96 Occ=0.000000D+00 E= 4.680107D-01
MO Center= -5.6D-01, -2.7D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.829861 4 C py 39 -5.221150 2 C s
155 5.240816 6 C s 159 -4.942202 6 C s
43 4.884942 2 C s 68 -4.778386 3 C s
126 4.731113 5 C s 130 3.191920 5 C s
72 -3.117539 3 C s 132 2.714558 5 C py
Vector 97 Occ=0.000000D+00 E= 4.970626D-01
MO Center= -6.7D-01, -4.9D-02, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.195745 4 C s 97 -9.962152 4 C s
159 -8.531405 6 C s 43 -7.611503 2 C s
10 6.614304 1 C s 15 6.640581 1 C px
102 -5.001751 4 C px 244 4.689874 9 H s
188 4.649303 7 O s 160 -4.016691 6 C px
Vector 98 Occ=0.000000D+00 E= 4.978983D-01
MO Center= -1.2D+00, -4.4D-02, 5.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 20.999106 4 C py 73 -13.351246 3 C px
72 -13.025475 3 C s 130 12.703308 5 C s
131 12.177135 5 C px 132 10.504283 5 C py
74 9.357631 3 C py 43 -9.005901 2 C s
159 8.308407 6 C s 16 -7.142296 1 C py
Vector 99 Occ=0.000000D+00 E= 5.017286D-01
MO Center= -1.0D-01, -1.6D-02, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.014347 4 C s 43 -12.621989 2 C s
159 -12.386037 6 C s 73 -6.458950 3 C px
131 -6.396209 5 C px 155 -4.849668 6 C s
39 -4.794691 2 C s 104 -4.587710 4 C pz
10 -4.180534 1 C s 221 -3.480916 8 Na pz
center of mass
--------------
x = 0.14530414 y = 0.00705665 z = -0.07800869
moments of inertia (a.u.)
------------------
711.577253317468 -26.152546862065 362.667199003171
-26.152546862065 1238.396225016003 18.230773530468
362.667199003171 18.230773530468 1157.869446115475
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.124501 -0.697442 -0.697442 1.519385
1 0 1 0 -0.025737 -0.046574 -0.046574 0.067412
1 0 0 1 -3.051905 -1.565544 -1.565544 0.079183
2 2 0 0 -38.797829 -244.861197 -244.861197 450.924564
2 1 1 0 -0.387881 -6.643497 -6.643497 12.899113
2 1 0 1 -9.017065 88.153682 88.153682 -185.324430
2 0 2 0 -33.737949 -111.952591 -111.952591 190.167233
2 0 1 1 -0.389568 4.603117 4.603117 -9.595802
2 0 0 2 -23.876189 -109.340616 -109.340616 194.805042
Line search:
step= 1.00 grad=-1.9D-04 hess= 3.0D-05 energy= -469.299322 mode=downhill
new step= 3.08 predicted energy= -469.299453
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.09822062 -0.11152149 0.69982164
2 C 6.0000 -1.46881034 1.12707002 0.58955653
3 C 6.0000 -0.09450042 1.20925433 0.40344082
4 C 6.0000 0.72736191 0.04492353 0.33092300
5 C 6.0000 0.04099503 -1.20312749 0.41866558
6 C 6.0000 -1.33411616 -1.27306131 0.60504688
7 O 8.0000 2.00483733 0.11489783 0.06466394
8 Na 11.0000 1.51841546 0.06253607 -1.97485579
9 H 1.0000 -3.16850855 -0.17061828 0.84726876
10 H 1.0000 -2.05725642 2.03302908 0.65514545
11 H 1.0000 0.40842970 2.17076971 0.36587993
12 H 1.0000 0.64847893 -2.10276943 0.39412939
13 H 1.0000 -1.81728153 -2.23834774 0.68321271
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 350.8573223154
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.6293407679 0.1140794759 0.0458461643
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90959E-07
Largest S eigenvalue : 8.90959E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.91D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 5928.2
Time prior to 1st pass: 5928.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2988737027 -8.20D+02 7.43D-04 3.33D-03 5996.9
d= 0,ls=0.0,diis 2 -469.2994162634 -5.43D-04 2.05D-04 1.91D-04 6065.6
d= 0,ls=0.0,diis 3 -469.2993784364 3.78D-05 1.12D-04 6.71D-04 6134.3
d= 0,ls=0.0,diis 4 -469.2994405549 -6.21D-05 1.64D-05 9.48D-06 6203.0
d= 0,ls=0.0,diis 5 -469.2994414460 -8.91D-07 8.95D-06 1.49D-06 6271.8
Total DFT energy = -469.299441445956
One electron energy = -1341.531723278741
Coulomb energy = 578.992849942632
Exchange-Corr. energy = -57.617890425280
Nuclear repulsion energy = 350.857322315433
Numeric. integr. density = 60.000028661152
Total iterative time = 343.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248025D+00
MO Center= 1.5D+00, 6.2D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658691 8 Na s 207 0.455157 8 Na s
205 -0.276367 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185215D+00
MO Center= 1.5D+00, 6.2D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.490490 8 Na px 215 -0.399411 8 Na pz
210 0.366241 8 Na px 212 -0.298926 8 Na pz
101 0.212720 4 C s
Vector 11 Occ=2.000000D+00 E=-1.184808D+00
MO Center= 1.5D+00, 6.2D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633828 8 Na py 211 0.473112 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182938D+00
MO Center= 1.5D+00, 6.3D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.487011 8 Na pz 213 0.400943 8 Na px
212 0.364843 8 Na pz 210 0.299697 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.493573D-01
MO Center= 1.6D+00, 9.0D-02, 1.2D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.458462 7 O s 184 0.367540 7 O s
93 0.210532 4 C s 176 -0.159503 7 O s
Vector 14 Occ=2.000000D+00 E=-8.170355D-01
MO Center= -9.2D-01, -4.7D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237546 2 C s 151 0.237654 6 C s
6 0.235687 1 C s 64 0.174881 3 C s
122 0.174923 5 C s
Vector 15 Occ=2.000000D+00 E=-7.218892D-01
MO Center= -7.3D-01, -3.6D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.258196 2 C s 151 -0.258052 6 C s
64 0.240517 3 C s 122 -0.240456 5 C s
Vector 16 Occ=2.000000D+00 E=-6.934128D-01
MO Center= -6.8D-01, -3.3D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291333 1 C s 93 -0.223897 4 C s
64 -0.186536 3 C s 122 -0.186457 5 C s
180 0.164894 7 O s 184 0.164914 7 O s
Vector 17 Occ=2.000000D+00 E=-5.823993D-01
MO Center= -6.1D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.233625 3 C s 130 -0.233498 5 C s
35 0.201888 2 C s 151 -0.201954 6 C s
64 -0.197829 3 C s 122 0.197668 5 C s
103 -0.155952 4 C py
Vector 18 Occ=2.000000D+00 E=-5.587168D-01
MO Center= -7.2D-01, -3.6D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.243585 4 C s 6 0.211882 1 C s
Vector 19 Occ=2.000000D+00 E=-4.840256D-01
MO Center= -1.1D+00, -5.5D-02, 5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.169332 1 C px 242 -0.150929 9 H s
Vector 20 Occ=2.000000D+00 E=-4.348382D-01
MO Center= -5.7D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.198239 3 C s 130 -0.198086 5 C s
95 -0.181507 4 C py 103 -0.176042 4 C py
152 -0.170829 6 C px 8 -0.168284 1 C py
36 0.163341 2 C px 65 -0.160238 3 C px
123 0.151999 5 C px
Vector 21 Occ=2.000000D+00 E=-4.298124D-01
MO Center= -5.4D-01, -2.6D-02, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.196663 4 C s
Vector 22 Occ=2.000000D+00 E=-3.970038D-01
MO Center= -8.1D-01, -4.0D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.161031 6 C py 37 0.151122 2 C py
Vector 23 Occ=2.000000D+00 E=-3.820102D-01
MO Center= 3.6D-01, 2.4D-02, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.222410 7 O px 94 -0.203037 4 C px
184 0.190685 7 O s 14 -0.185782 1 C s
185 0.168291 7 O px 7 -0.167220 1 C px
177 0.157137 7 O px
Vector 24 Occ=2.000000D+00 E=-3.704256D-01
MO Center= 3.1D-01, 2.1D-02, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.214384 4 C pz 101 0.202861 4 C s
183 0.158239 7 O pz 14 -0.153482 1 C s
Vector 25 Occ=2.000000D+00 E=-3.342512D-01
MO Center= -5.8D-01, -2.8D-02, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.174132 7 O px 7 0.160047 1 C px
152 -0.153797 6 C px 36 -0.151934 2 C px
Vector 26 Occ=2.000000D+00 E=-3.263478D-01
MO Center= -5.1D-01, -2.2D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.225410 3 C s 130 -0.225222 5 C s
8 0.175657 1 C py 103 -0.166820 4 C py
95 -0.153112 4 C py 37 -0.150340 2 C py
Vector 27 Occ=2.000000D+00 E=-2.981036D-01
MO Center= -2.8D-01, -1.1D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220204 7 O pz 187 0.207259 7 O pz
9 -0.191332 1 C pz 38 -0.152489 2 C pz
154 -0.152599 6 C pz 179 0.152368 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.361635D-01
MO Center= -6.9D-01, -3.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196825 2 C pz 154 -0.196656 6 C pz
67 0.194947 3 C pz 125 -0.194823 5 C pz
71 0.174757 3 C pz 129 -0.175242 5 C pz
42 0.160427 2 C pz 158 -0.160102 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.137243D-01
MO Center= 1.6D+00, 9.2D-02, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.490270 3 C s 130 -0.489988 5 C s
186 -0.387432 7 O py 182 -0.384244 7 O py
103 -0.345959 4 C py 178 -0.269345 7 O py
73 0.177312 3 C px 99 0.176506 4 C py
131 -0.166154 5 C px
Vector 30 Occ=2.000000D+00 E=-1.779857D-01
MO Center= 1.2D-01, 1.1D-02, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.449214 4 C s 187 0.254119 7 O pz
183 0.246324 7 O pz 9 0.197428 1 C pz
13 0.193451 1 C pz 179 0.171107 7 O pz
71 -0.159007 3 C pz 129 -0.159084 5 C pz
67 -0.157949 3 C pz 125 -0.157810 5 C pz
Vector 31 Occ=0.000000D+00 E=-6.945363D-02
MO Center= 1.5D+00, 5.1D-02, -2.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.200465 4 C s 208 -1.057423 8 Na s
43 -0.550405 2 C s 159 -0.546742 6 C s
209 -0.399701 8 Na s 73 -0.217759 3 C px
104 -0.211590 4 C pz 131 -0.199189 5 C px
207 0.198988 8 Na s 14 0.172860 1 C s
Vector 32 Occ=0.000000D+00 E=-9.993979D-03
MO Center= 1.0D+00, 3.7D-02, -1.8D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.507509 3 C s 130 -1.499378 5 C s
103 -1.036237 4 C py 264 -0.512255 11 H s
274 0.514274 12 H s 131 -0.466684 5 C px
73 0.450616 3 C px 223 0.419190 8 Na py
43 0.344694 2 C s 159 -0.333381 6 C s
Vector 33 Occ=0.000000D+00 E=-5.280100D-03
MO Center= -5.1D-01, -5.2D-02, -2.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.510375 4 C s 14 0.861687 1 C s
43 -0.743247 2 C s 159 -0.732588 6 C s
226 -0.588942 8 Na px 225 0.573802 8 Na s
15 0.444435 1 C px 274 -0.443482 12 H s
264 -0.439318 11 H s 102 -0.417298 4 C px
Vector 34 Occ=0.000000D+00 E= 2.204122D-03
MO Center= 2.4D+00, -3.2D-04, -4.8D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.322565 8 Na s 209 1.228565 8 Na s
101 -0.770838 4 C s 228 0.609494 8 Na pz
208 0.601322 8 Na s 43 0.431468 2 C s
221 0.343533 8 Na pz 159 0.334347 6 C s
219 -0.286009 8 Na px 244 -0.273125 9 H s
Vector 35 Occ=0.000000D+00 E= 4.223968D-03
MO Center= -1.8D-02, 7.0D-02, -4.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.869116 2 C s 159 -1.866135 6 C s
130 1.448266 5 C s 72 -1.427874 3 C s
227 0.716761 8 Na py 131 -0.622258 5 C px
74 0.598477 3 C py 73 0.565908 3 C px
161 -0.555609 6 C py 45 -0.536473 2 C py
Vector 36 Occ=0.000000D+00 E= 6.640324D-03
MO Center= 9.5D-01, 5.9D-02, -2.2D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.973371 1 C s 228 0.911972 8 Na pz
72 -0.873165 3 C s 102 -0.845866 4 C px
130 -0.838784 5 C s 159 -0.769181 6 C s
244 0.749036 9 H s 15 0.731238 1 C px
43 -0.732371 2 C s 101 0.563766 4 C s
Vector 37 Occ=0.000000D+00 E= 1.890131D-02
MO Center= 1.9D+00, 8.8D-02, -1.3D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.948511 4 C s 222 -1.637534 8 Na px
226 1.465836 8 Na px 244 -1.185262 9 H s
14 1.052088 1 C s 15 -0.782125 1 C px
159 -0.723817 6 C s 43 -0.706345 2 C s
104 -0.681969 4 C pz 225 0.508157 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.179526D-02
MO Center= 8.7D-01, 2.0D-02, -1.4D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.381004 3 C s 130 -3.377806 5 C s
103 -1.954907 4 C py 223 1.677604 8 Na py
227 -1.482292 8 Na py 161 0.925610 6 C py
45 0.908820 2 C py 132 -0.863857 5 C py
73 0.825519 3 C px 74 -0.753120 3 C py
Vector 39 Occ=0.000000D+00 E= 2.565368D-02
MO Center= -1.2D-01, -7.1D-03, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.807692 1 C s 101 -1.541599 4 C s
102 -1.544070 4 C px 224 1.262251 8 Na pz
209 1.030317 8 Na s 244 -1.012456 9 H s
104 0.999216 4 C pz 130 -0.945403 5 C s
72 -0.917256 3 C s 73 0.774758 3 C px
Vector 40 Occ=0.000000D+00 E= 3.017685D-02
MO Center= -8.5D-01, -5.2D-02, -4.2D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.002683 3 C s 130 -4.996776 5 C s
254 -4.499061 10 H s 284 4.500251 13 H s
161 3.060744 6 C py 45 2.783824 2 C py
44 -2.662007 2 C px 160 2.338603 6 C px
16 -1.675839 1 C py 43 1.406045 2 C s
Vector 41 Occ=0.000000D+00 E= 3.084437D-02
MO Center= -1.1D+00, -8.0D-02, -7.9D-01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.209389 9 H s 14 -3.277289 1 C s
15 2.938059 1 C px 43 -2.135650 2 C s
159 -2.127307 6 C s 101 1.936452 4 C s
284 1.653302 13 H s 132 -1.614187 5 C py
254 1.609390 10 H s 74 1.571666 3 C py
Vector 42 Occ=0.000000D+00 E= 3.475301D-02
MO Center= 1.0D+00, 3.7D-02, -1.8D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.856811 4 C s 14 4.298537 1 C s
43 -3.838042 2 C s 159 -3.839430 6 C s
15 3.173355 1 C px 244 2.795391 9 H s
224 2.775452 8 Na pz 102 -2.642182 4 C px
72 -2.488278 3 C s 130 -2.436906 5 C s
Vector 43 Occ=0.000000D+00 E= 4.087016D-02
MO Center= -2.7D-01, -5.8D-03, 3.9D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.395851 4 C s 14 7.211646 1 C s
15 5.162942 1 C px 264 -3.949246 11 H s
274 -3.968416 12 H s 244 3.669145 9 H s
254 -3.170687 10 H s 284 -3.165498 13 H s
43 -2.798223 2 C s 159 -2.777719 6 C s
Vector 44 Occ=0.000000D+00 E= 5.148854D-02
MO Center= 2.3D-01, 1.6D-02, 2.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.225397 2 C s 159 -13.191621 6 C s
72 -9.509266 3 C s 130 9.491225 5 C s
264 -8.035665 11 H s 274 8.067957 12 H s
74 7.385411 3 C py 132 6.884194 5 C py
161 -5.821500 6 C py 45 -5.524771 2 C py
Vector 45 Occ=0.000000D+00 E= 6.326259D-02
MO Center= 3.8D-02, -2.8D-03, -1.5D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.612044 9 H s 254 -4.202374 10 H s
284 -4.184186 13 H s 130 -4.130849 5 C s
72 -4.062793 3 C s 14 3.986684 1 C s
15 3.764629 1 C px 161 -2.943496 6 C py
209 2.905497 8 Na s 45 2.855825 2 C py
Vector 46 Occ=0.000000D+00 E= 6.842942D-02
MO Center= 1.4D-01, -2.9D-03, -1.1D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.451060 4 C s 209 -3.904558 8 Na s
264 3.801807 11 H s 274 3.807139 12 H s
254 -3.433200 10 H s 284 -3.416738 13 H s
244 3.388630 9 H s 221 -2.261282 8 Na pz
43 -2.118101 2 C s 161 -2.114621 6 C py
Vector 47 Occ=0.000000D+00 E= 7.497404D-02
MO Center= 9.6D-01, 4.2D-02, -7.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.413698 4 C s 14 8.027203 1 C s
43 -5.809743 2 C s 159 -5.822806 6 C s
102 -4.018860 4 C px 72 -3.932410 3 C s
130 -3.840346 5 C s 161 -2.405629 6 C py
45 2.311330 2 C py 222 -2.294925 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.350210D-02
MO Center= 1.6D+00, 5.9D-02, -2.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.596751 3 C s 130 -4.578346 5 C s
43 -4.147890 2 C s 159 4.086210 6 C s
223 2.669244 8 Na py 161 1.725652 6 C py
45 1.698709 2 C py 220 -1.683698 8 Na py
103 -1.675088 4 C py 227 -1.241390 8 Na py
Vector 49 Occ=0.000000D+00 E= 9.193527D-02
MO Center= 4.8D-01, 1.8D-02, -3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.530038 1 C s 102 -4.172940 4 C px
72 -3.577752 3 C s 130 -3.496734 5 C s
15 2.840715 1 C px 131 2.283627 5 C px
73 2.131568 3 C px 101 2.124393 4 C s
244 2.047932 9 H s 104 1.898076 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.925268D-02
MO Center= -6.8D-01, -3.0D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.178000 4 C py 72 -5.784173 3 C s
130 5.766814 5 C s 43 -5.152471 2 C s
159 4.882204 6 C s 73 -3.887744 3 C px
131 3.611243 5 C px 44 -2.154564 2 C px
160 2.123015 6 C px 132 1.381611 5 C py
Vector 51 Occ=0.000000D+00 E= 1.007247D-01
MO Center= 1.2D+00, 5.6D-02, -7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.376347 4 C s 159 -5.105467 6 C s
43 -4.922293 2 C s 131 -2.630280 5 C px
73 -2.550330 3 C px 104 -2.227435 4 C pz
221 -2.201929 8 Na pz 208 -2.100262 8 Na s
133 2.032873 5 C pz 75 1.985425 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.081702D-01
MO Center= -4.6D-01, -3.9D-02, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.862357 4 C s 159 -4.630470 6 C s
43 -4.494831 2 C s 209 4.172843 8 Na s
14 2.861500 1 C s 264 -2.337857 11 H s
274 -2.337522 12 H s 102 -2.274727 4 C px
224 1.818832 8 Na pz 208 -1.665065 8 Na s
Vector 53 Occ=0.000000D+00 E= 1.148013D-01
MO Center= 2.3D-01, 8.8D-03, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.009929 1 C s 101 30.209673 4 C s
72 -14.422488 3 C s 130 -14.329671 5 C s
159 -13.260351 6 C s 43 -13.184600 2 C s
15 10.154256 1 C px 102 -10.111295 4 C px
161 -6.550123 6 C py 45 6.424937 2 C py
Vector 54 Occ=0.000000D+00 E= 1.211816D-01
MO Center= -1.3D+00, -6.5D-02, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.311772 6 C s 43 12.235671 2 C s
72 -10.293185 3 C s 130 10.183426 5 C s
44 6.354956 2 C px 160 -6.076806 6 C px
131 -4.823246 5 C px 73 4.566545 3 C px
103 -3.974680 4 C py 284 -3.661000 13 H s
Vector 55 Occ=0.000000D+00 E= 1.337451D-01
MO Center= -2.4D+00, -1.3D-01, 6.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.758472 4 C s 43 -16.028109 2 C s
159 -16.009396 6 C s 15 12.742174 1 C px
244 10.708524 9 H s 14 8.993309 1 C s
132 -8.062672 5 C py 74 7.664609 3 C py
130 -5.464515 5 C s 72 -5.376236 3 C s
Vector 56 Occ=0.000000D+00 E= 1.358942D-01
MO Center= -1.4D+00, -7.7D-02, 6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.171804 3 C s 130 -40.225066 5 C s
43 -18.780144 2 C s 159 18.681304 6 C s
103 -13.120157 4 C py 161 11.691149 6 C py
45 10.957268 2 C py 132 -9.426436 5 C py
74 -9.377001 3 C py 254 -9.186399 10 H s
Vector 57 Occ=0.000000D+00 E= 1.422926D-01
MO Center= -4.0D-01, -5.2D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.567525 6 C s 43 10.214762 2 C s
72 -7.139409 3 C s 130 7.068775 5 C s
74 6.096683 3 C py 274 5.825167 12 H s
132 5.703766 5 C py 264 -5.638806 11 H s
16 -5.161649 1 C py 131 -4.338386 5 C px
Vector 58 Occ=0.000000D+00 E= 1.440001D-01
MO Center= 8.7D-01, 9.2D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.715305 4 C s 43 -10.003751 2 C s
159 -9.114375 6 C s 104 -7.661440 4 C pz
131 -5.987180 5 C px 73 -5.953824 3 C px
264 4.718915 11 H s 274 4.431768 12 H s
75 4.284699 3 C pz 133 4.258723 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.472136D-01
MO Center= -1.4D+00, -7.8D-02, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.092336 1 C s 101 8.345589 4 C s
254 -4.310426 10 H s 284 -4.272769 13 H s
45 4.092021 2 C py 161 -3.937128 6 C py
17 2.930838 1 C pz 130 -2.499907 5 C s
188 -2.442211 7 O s 46 -2.334068 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.499962D-01
MO Center= -1.2D+00, -7.5D-02, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.780317 4 C s 14 19.822633 1 C s
43 -8.520333 2 C s 159 -8.120075 6 C s
130 -7.838447 5 C s 72 -7.319838 3 C s
15 5.179959 1 C px 45 4.921436 2 C py
161 -4.823193 6 C py 17 -4.060484 1 C pz
Vector 61 Occ=0.000000D+00 E= 1.518418D-01
MO Center= -2.9D-01, -3.7D-03, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.374902 3 C s 130 -30.342678 5 C s
159 26.756944 6 C s 43 -26.534845 2 C s
103 -15.695905 4 C py 16 10.886992 1 C py
132 -8.094854 5 C py 74 -7.862915 3 C py
45 5.455262 2 C py 161 5.205038 6 C py
Vector 62 Occ=0.000000D+00 E= 1.563291D-01
MO Center= -5.7D-01, -7.5D-02, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.890368 1 C px 14 7.459124 1 C s
101 6.949621 4 C s 131 5.854100 5 C px
244 5.627063 9 H s 73 4.893614 3 C px
274 -4.908733 12 H s 102 -4.610322 4 C px
264 -4.431046 11 H s 44 -4.065289 2 C px
Vector 63 Occ=0.000000D+00 E= 1.573669D-01
MO Center= 2.5D-01, 6.8D-02, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.233772 6 C s 43 34.042901 2 C s
72 -17.223672 3 C s 130 17.014584 5 C s
74 13.569407 3 C py 161 -12.904471 6 C py
45 -12.444450 2 C py 132 12.451392 5 C py
264 -10.922334 11 H s 274 10.751382 12 H s
Vector 64 Occ=0.000000D+00 E= 1.689738D-01
MO Center= 2.8D-01, 2.4D-02, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.305307 4 C s 102 5.718536 4 C px
209 -4.159037 8 Na s 221 -3.802648 8 Na pz
14 3.745054 1 C s 208 -2.930813 8 Na s
43 -2.671465 2 C s 159 -2.527344 6 C s
73 -2.513510 3 C px 161 2.392646 6 C py
Vector 65 Occ=0.000000D+00 E= 1.731400D-01
MO Center= -1.7D-01, 1.8D-03, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 19.066173 4 C py 131 11.946166 5 C px
73 -11.720199 3 C px 72 -7.674101 3 C s
130 7.438232 5 C s 16 -7.298362 1 C py
44 -5.802074 2 C px 160 5.590070 6 C px
264 5.040809 11 H s 274 -4.937378 12 H s
Vector 66 Occ=0.000000D+00 E= 1.796715D-01
MO Center= -1.4D+00, -8.0D-02, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.108415 1 C px 244 8.959766 9 H s
254 -8.555900 10 H s 284 -8.564009 13 H s
161 -8.372597 6 C py 45 7.942314 2 C py
14 7.731162 1 C s 130 -7.082995 5 C s
101 7.013686 4 C s 72 -6.926194 3 C s
Vector 67 Occ=0.000000D+00 E= 1.966134D-01
MO Center= -6.0D-01, -4.3D-02, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 58.234244 1 C s 72 -31.545495 3 C s
130 -30.872679 5 C s 101 -27.249705 4 C s
160 17.608208 6 C px 44 16.283439 2 C px
73 15.400335 3 C px 131 15.035327 5 C px
159 13.911823 6 C s 43 13.388212 2 C s
Vector 68 Occ=0.000000D+00 E= 1.998967D-01
MO Center= -5.8D-01, -2.9D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -56.893058 5 C s 72 56.388398 3 C s
103 -34.326283 4 C py 43 19.485016 2 C s
159 -19.312638 6 C s 132 -16.989363 5 C py
73 16.222570 3 C px 74 -15.413355 3 C py
16 -15.300240 1 C py 131 -14.162174 5 C px
Vector 69 Occ=0.000000D+00 E= 2.067486D-01
MO Center= 9.1D-01, 3.4D-02, -1.3D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.340509 1 C s 72 -10.318622 3 C s
73 10.241313 3 C px 130 -10.192547 5 C s
131 10.054514 5 C px 160 9.845902 6 C px
159 8.856195 6 C s 44 8.774695 2 C px
101 -8.440072 4 C s 45 8.102587 2 C py
Vector 70 Occ=0.000000D+00 E= 2.128566D-01
MO Center= -6.8D-01, -3.2D-02, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.242253 1 C s 101 -22.571183 4 C s
72 -14.657615 3 C s 130 -14.472122 5 C s
43 11.235512 2 C s 73 11.288322 3 C px
131 10.395814 5 C px 159 9.637004 6 C s
160 9.542099 6 C px 44 9.048155 2 C px
Vector 71 Occ=0.000000D+00 E= 2.151204D-01
MO Center= 1.7D-01, 1.5D-02, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 64.950414 2 C s 159 -64.576187 6 C s
103 -36.960546 4 C py 73 27.761754 3 C px
131 -26.791484 5 C px 44 10.502424 2 C px
160 -10.019225 6 C px 132 -8.640581 5 C py
16 -6.126239 1 C py 74 -5.735847 3 C py
Vector 72 Occ=0.000000D+00 E= 2.275774D-01
MO Center= -1.7D-01, -5.0D-03, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 59.915942 1 C s 101 53.403787 4 C s
72 -32.117618 3 C s 130 -30.804038 5 C s
159 -28.091267 6 C s 43 -27.211513 2 C s
15 14.831030 1 C px 102 -13.625618 4 C px
45 8.701182 2 C py 161 -8.592390 6 C py
Vector 73 Occ=0.000000D+00 E= 2.370419D-01
MO Center= -8.2D-02, -5.2D-04, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 100.137077 4 C s 43 -46.047245 2 C s
159 -45.681909 6 C s 14 33.892483 1 C s
132 -16.113874 5 C py 102 -15.252685 4 C px
74 14.566240 3 C py 44 -12.921822 2 C px
73 -12.818184 3 C px 15 12.667870 1 C px
Vector 74 Occ=0.000000D+00 E= 2.541456D-01
MO Center= 8.3D-01, 4.0D-02, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -55.610204 5 C s 72 55.261187 3 C s
159 40.337230 6 C s 43 -39.861719 2 C s
103 -29.134180 4 C py 132 -20.115023 5 C py
16 19.564829 1 C py 74 -19.040048 3 C py
45 18.046301 2 C py 161 17.071351 6 C py
Vector 75 Occ=0.000000D+00 E= 2.588034D-01
MO Center= 1.2D+00, 5.3D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.499339 4 C s 43 -10.618900 2 C s
159 -10.355988 6 C s 73 -7.086009 3 C px
131 -6.889485 5 C px 102 5.351386 4 C px
132 -5.056092 5 C py 45 -4.114012 2 C py
161 4.127619 6 C py 74 3.965716 3 C py
Vector 76 Occ=0.000000D+00 E= 2.653331D-01
MO Center= -1.3D+00, -6.3D-02, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 96.061971 1 C py 160 -87.372630 6 C px
44 82.246466 2 C px 73 81.256982 3 C px
103 -77.283417 4 C py 131 -76.656768 5 C px
45 50.878917 2 C py 132 -44.432581 5 C py
72 -42.186378 3 C s 130 42.196041 5 C s
Vector 77 Occ=0.000000D+00 E= 2.755287D-01
MO Center= 1.9D-01, 1.0D-02, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.155762 1 C s 101 -25.002735 4 C s
43 16.129102 2 C s 159 16.118425 6 C s
131 13.201170 5 C px 73 12.698937 3 C px
72 -12.317561 3 C s 130 -12.072257 5 C s
160 8.869258 6 C px 45 8.321556 2 C py
Vector 78 Occ=0.000000D+00 E= 2.856639D-01
MO Center= 1.3D+00, 6.5D-02, -1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.201487 4 C s 159 -11.763319 6 C s
43 -11.488695 2 C s 73 -7.749864 3 C px
131 -7.092942 5 C px 97 -5.512919 4 C s
221 4.100246 8 Na pz 209 4.063859 8 Na s
104 -3.830896 4 C pz 75 3.741679 3 C pz
Vector 79 Occ=0.000000D+00 E= 2.921020D-01
MO Center= 2.4D-02, 6.4D-03, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 23.627257 4 C py 73 -21.786165 3 C px
131 21.789634 5 C px 72 -21.382814 3 C s
130 21.308608 5 C s 159 21.302891 6 C s
43 -18.989969 2 C s 45 -9.914406 2 C py
161 -9.818050 6 C py 132 8.851030 5 C py
Vector 80 Occ=0.000000D+00 E= 2.935506D-01
MO Center= -5.7D-01, -5.6D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.009180 4 C s 43 -15.609018 2 C s
15 13.377111 1 C px 159 -12.658878 6 C s
132 -11.309350 5 C py 74 11.235882 3 C py
160 -9.902529 6 C px 44 -9.476850 2 C px
244 7.629480 9 H s 14 -7.365637 1 C s
Vector 81 Occ=0.000000D+00 E= 3.027005D-01
MO Center= -6.4D-01, -4.4D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.546071 1 C s 101 23.605922 4 C s
130 -14.390068 5 C s 43 -12.316403 2 C s
45 9.398747 2 C py 72 -7.824559 3 C s
15 7.734257 1 C px 161 -6.355693 6 C py
97 -5.103526 4 C s 254 -4.967310 10 H s
Vector 82 Occ=0.000000D+00 E= 3.045601D-01
MO Center= 1.4D-01, 1.4D-02, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.171668 6 C s 43 44.828679 2 C s
72 -40.921102 3 C s 130 39.293362 5 C s
16 -26.052836 1 C py 132 23.963256 5 C py
74 23.807811 3 C py 103 18.058945 4 C py
45 -17.809527 2 C py 161 -17.657836 6 C py
Vector 83 Occ=0.000000D+00 E= 3.187416D-01
MO Center= -1.6D-01, 4.7D-05, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.140476 1 C s 130 -10.233065 5 C s
161 -10.071203 6 C py 72 -9.867899 3 C s
45 9.741135 2 C py 101 9.000107 4 C s
15 8.162396 1 C px 254 -7.253257 10 H s
284 -7.252764 13 H s 274 6.815823 12 H s
Vector 84 Occ=0.000000D+00 E= 3.211566D-01
MO Center= -1.2D+00, -6.7D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.106971 2 C s 159 -30.995401 6 C s
44 25.813498 2 C px 160 -24.995421 6 C px
72 -23.899638 3 C s 73 23.905456 3 C px
130 23.869906 5 C s 131 -23.901315 5 C px
103 -19.253044 4 C py 16 17.364780 1 C py
Vector 85 Occ=0.000000D+00 E= 3.411676D-01
MO Center= 7.9D-01, 3.8D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.217897 4 C s 15 10.218586 1 C px
159 -9.501180 6 C s 43 -9.221810 2 C s
14 -8.316341 1 C s 160 -8.133175 6 C px
44 -7.647759 2 C px 244 6.707167 9 H s
131 -5.426747 5 C px 73 -5.306648 3 C px
Vector 86 Occ=0.000000D+00 E= 3.554832D-01
MO Center= -4.4D-01, -1.8D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 59.465193 1 C s 72 -28.997355 3 C s
130 -28.796754 5 C s 15 21.568883 1 C px
101 19.152545 4 C s 131 14.515847 5 C px
73 13.998122 3 C px 102 -12.004659 4 C px
45 11.435108 2 C py 161 -10.919146 6 C py
Vector 87 Occ=0.000000D+00 E= 3.597598D-01
MO Center= 1.3D+00, 7.7D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -25.989558 5 C s 72 25.508380 3 C s
103 -24.747443 4 C py 73 12.193552 3 C px
131 -12.062254 5 C px 159 -11.979860 6 C s
43 11.641985 2 C s 68 5.762266 3 C s
126 -5.747535 5 C s 264 -4.450628 11 H s
Vector 88 Occ=0.000000D+00 E= 3.752140D-01
MO Center= -5.3D-01, -3.1D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.935188 3 C s 130 -41.012305 5 C s
43 -25.553180 2 C s 159 25.428125 6 C s
74 -21.072463 3 C py 132 -20.897467 5 C py
161 14.050450 6 C py 45 13.875734 2 C py
103 -12.204051 4 C py 264 8.798573 11 H s
Vector 89 Occ=0.000000D+00 E= 3.808894D-01
MO Center= 1.7D+00, 9.2D-02, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.533093 4 C s 14 -17.733535 1 C s
130 10.948388 5 C s 72 10.802056 3 C s
43 -10.621048 2 C s 159 -10.453824 6 C s
73 -8.850256 3 C px 131 -7.985611 5 C px
102 7.746508 4 C px 160 -7.036171 6 C px
Vector 90 Occ=0.000000D+00 E= 3.981314D-01
MO Center= 8.5D-02, -1.6D-02, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.395786 6 C s 43 15.166553 2 C s
45 -13.041297 2 C py 161 -13.009847 6 C py
16 -8.746501 1 C py 284 -5.287094 13 H s
254 5.157087 10 H s 132 4.240513 5 C py
74 4.210396 3 C py 73 -3.546670 3 C px
Vector 91 Occ=0.000000D+00 E= 4.046126D-01
MO Center= 8.8D-01, 7.0D-02, 3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.036047 4 C s 14 36.257739 1 C s
43 -25.840731 2 C s 159 -25.716664 6 C s
72 -16.898507 3 C s 130 -15.784982 5 C s
15 10.433062 1 C px 188 -10.280436 7 O s
161 -8.201386 6 C py 45 8.100694 2 C py
Vector 92 Occ=0.000000D+00 E= 4.134500D-01
MO Center= 5.7D-01, -8.7D-03, -5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.630320 4 C s 159 -16.454670 6 C s
43 -13.948553 2 C s 74 5.966523 3 C py
160 -5.284966 6 C px 72 -4.921436 3 C s
15 4.849396 1 C px 73 -4.779452 3 C px
132 -4.720687 5 C py 131 -4.387457 5 C px
Vector 93 Occ=0.000000D+00 E= 4.188027D-01
MO Center= 1.2D+00, 8.6D-02, -5.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -52.261645 5 C s 72 51.578341 3 C s
43 -20.009078 2 C s 103 -19.943600 4 C py
159 17.147192 6 C s 132 -12.696285 5 C py
74 -11.968499 3 C py 44 -6.450889 2 C px
160 5.165251 6 C px 274 -4.912460 12 H s
Vector 94 Occ=0.000000D+00 E= 4.343213D-01
MO Center= 3.7D-01, 2.1D-02, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.739599 1 C s 101 12.161538 4 C s
72 -10.021887 3 C s 130 -9.397046 5 C s
102 -8.898040 4 C px 45 7.721278 2 C py
161 -7.756065 6 C py 73 7.005383 3 C px
131 7.026973 5 C px 10 5.705504 1 C s
Vector 95 Occ=0.000000D+00 E= 4.487152D-01
MO Center= -3.0D-01, -1.1D-02, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.383929 4 C s 14 26.910865 1 C s
43 -12.038480 2 C s 159 -11.975945 6 C s
102 -11.304334 4 C px 72 -10.771300 3 C s
130 -10.804302 5 C s 15 8.748707 1 C px
161 -7.504243 6 C py 45 6.986251 2 C py
Vector 96 Occ=0.000000D+00 E= 4.677284D-01
MO Center= -5.7D-01, -2.7D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -5.170738 4 C py 39 5.100833 2 C s
155 -5.114165 6 C s 68 4.932003 3 C s
126 -4.883930 5 C s 159 4.658453 6 C s
43 -4.558549 2 C s 35 -2.041781 2 C s
151 2.046134 6 C s 16 1.987247 1 C py
Vector 97 Occ=0.000000D+00 E= 4.915340D-01
MO Center= -5.5D-01, -3.4D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.353275 1 C s 101 -5.738397 4 C s
188 5.242154 7 O s 97 -4.800048 4 C s
15 3.728175 1 C px 244 3.239315 9 H s
102 -2.983852 4 C px 104 2.946960 4 C pz
155 2.817023 6 C s 39 2.801674 2 C s
Vector 98 Occ=0.000000D+00 E= 4.987243D-01
MO Center= -1.2D+00, -3.3D-02, 5.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 19.727898 4 C py 72 -12.555686 3 C s
130 12.518766 5 C s 131 11.970541 5 C px
73 -11.814255 3 C px 132 10.205418 5 C py
159 9.609355 6 C s 74 8.755161 3 C py
16 -6.687262 1 C py 43 -6.616907 2 C s
Vector 99 Occ=0.000000D+00 E= 4.994394D-01
MO Center= -2.6D-01, -4.5D-02, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.758510 4 C s 43 -15.185999 2 C s
159 -13.331817 6 C s 97 -8.287250 4 C s
73 -7.028125 3 C px 15 5.190200 1 C px
44 -5.075532 2 C px 131 -4.483428 5 C px
155 -4.481595 6 C s 39 -3.943372 2 C s
Vector 100 Occ=0.000000D+00 E= 5.139065D-01
MO Center= -5.4D-01, -2.8D-02, 3.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.370267 1 C s 72 -8.846029 3 C s
130 -8.606199 5 C s 101 4.503709 4 C s
10 -4.472828 1 C s 159 -4.002499 6 C s
43 -3.732108 2 C s 68 2.784916 3 C s
126 2.743570 5 C s 263 2.534505 11 H s
center of mass
--------------
x = 0.16637238 y = 0.00794136 z = -0.07865356
moments of inertia (a.u.)
------------------
713.457361000479 -26.873720598305 379.990504032353
-26.873720598305 1258.833577192570 18.916797505982
379.990504032353 18.916797505982 1177.679781846037
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.246679 -1.191331 -1.191331 2.629341
1 0 1 0 -0.020980 -0.067530 -0.067530 0.114079
1 0 0 1 -3.067900 -1.556873 -1.556873 0.045846
2 2 0 0 -38.075372 -249.290663 -249.290663 460.505954
2 1 1 0 -0.361687 -6.809433 -6.809433 13.257180
2 1 0 1 -9.606704 92.236281 92.236281 -194.079267
2 0 2 0 -33.720210 -112.111930 -112.111930 190.503649
2 0 1 1 -0.414583 4.764285 4.764285 -9.943153
2 0 0 2 -23.873961 -109.682211 -109.682211 195.490462
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.965062 -0.210745 1.322471 0.004292 0.000251 0.001272
2 C -2.775649 2.129854 1.114100 -0.001895 0.002517 -0.000441
3 C -0.178580 2.285159 0.762393 -0.002611 -0.002080 -0.002501
4 C 1.374515 0.084893 0.625354 0.003753 0.000219 0.003795
5 C 0.077469 -2.273581 0.791163 -0.002824 0.001748 -0.002526
6 C -2.521114 -2.405737 1.143373 -0.001591 -0.002717 -0.000394
7 O 3.788593 0.217125 0.122197 -0.000149 -0.000033 -0.001203
8 Na 2.869389 0.118176 -3.731936 -0.001005 -0.000016 0.001289
9 H -5.987613 -0.322422 1.601106 -0.000534 -0.000026 0.000028
10 H -3.887651 3.841868 1.238045 -0.000178 -0.000761 -0.000233
11 H 0.771820 4.102160 0.691413 0.001475 0.000508 0.000565
12 H 1.225447 -3.973658 0.744797 0.001520 -0.000341 0.000578
13 H -3.434164 -4.229864 1.291085 -0.000253 0.000729 -0.000230
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 177.00 |
----------------------------------------
| WALL | 0.15 | 177.46 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -469.29944145 -2.7D-04 0.00122 0.00044 0.04688 0.23534 6502.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39371 -0.00015
2 Stretch 1 6 1.39356 -0.00014
3 Stretch 1 9 1.08201 0.00053
4 Stretch 2 3 1.38929 0.00008
5 Stretch 2 10 1.08228 -0.00055
6 Stretch 3 4 1.42702 0.00017
7 Stretch 3 11 1.08575 0.00111
8 Stretch 4 5 1.42704 0.00017
9 Stretch 4 7 1.30680 -0.00015
10 Stretch 4 8 2.43776 -0.00095
11 Stretch 5 6 1.38945 0.00007
12 Stretch 5 12 1.08582 0.00112
13 Stretch 6 13 1.08228 -0.00055
14 Stretch 7 8 2.09738 -0.00053
15 Bend 1 2 3 120.65783 -0.00080
16 Bend 1 2 10 119.57609 0.00011
17 Bend 1 6 5 120.65215 -0.00080
18 Bend 1 6 13 119.58449 0.00011
19 Bend 2 1 6 119.19181 0.00122
20 Bend 2 1 9 120.40007 -0.00061
21 Bend 2 3 4 121.88810 0.00030
22 Bend 2 3 11 121.01320 0.00039
23 Bend 3 2 10 119.76526 0.00069
24 Bend 3 4 5 115.68677 -0.00025
25 Bend 3 4 7 121.98311 0.00009
26 Bend 3 4 8 103.24176 -0.00032
27 Bend 4 3 11 117.00207 -0.00070
28 Bend 4 5 6 121.88925 0.00030
29 Bend 4 5 12 117.00966 -0.00070
30 Bend 4 7 8 88.28527 -0.00038
31 Bend 4 8 7 32.39996 0.00017
32 Bend 5 4 7 121.97423 0.00009
33 Bend 5 4 8 102.74143 -0.00030
34 Bend 5 6 13 119.76245 0.00068
35 Bend 6 1 9 120.40529 -0.00061
36 Bend 6 5 12 120.99944 0.00039
37 Bend 7 4 8 59.31477 0.00021
38 Torsion 1 2 3 4 -0.63232 -0.00009
39 Torsion 1 2 3 11 -176.95043 0.00015
40 Torsion 1 6 5 4 0.66409 0.00010
41 Torsion 1 6 5 12 176.88809 -0.00015
42 Torsion 2 1 6 5 0.75222 0.00035
43 Torsion 2 1 6 13 -179.59699 0.00031
44 Torsion 2 3 4 5 1.93297 0.00049
45 Torsion 2 3 4 7 175.20818 -0.00013
46 Torsion 2 3 4 8 113.31628 -0.00018
47 Torsion 3 2 1 6 -0.76791 -0.00035
48 Torsion 3 2 1 9 179.84147 -0.00002
49 Torsion 3 4 5 6 -1.94877 -0.00049
50 Torsion 3 4 5 12 -178.31604 -0.00029
51 Torsion 3 4 7 8 -86.75890 0.00035
52 Torsion 3 4 8 7 119.54387 0.00027
53 Torsion 4 3 2 10 179.03459 -0.00014
54 Torsion 4 5 6 13 -178.98608 0.00014
55 Torsion 5 4 3 11 178.39152 0.00029
56 Torsion 5 4 7 8 86.09490 -0.00032
57 Torsion 5 4 8 7 -119.80948 -0.00026
58 Torsion 5 6 1 9 -179.85720 0.00001
59 Torsion 6 1 2 10 179.56455 -0.00031
60 Torsion 6 5 4 7 -175.22463 0.00012
61 Torsion 6 5 4 8 -113.62467 0.00019
62 Torsion 7 4 3 11 -8.33327 -0.00032
63 Torsion 7 4 5 12 8.40810 0.00032
64 Torsion 8 4 3 11 -70.22518 -0.00038
65 Torsion 8 4 5 12 70.00806 0.00039
66 Torsion 9 1 2 10 0.17394 0.00003
67 Torsion 9 1 6 13 -0.20640 -0.00003
68 Torsion 10 2 3 11 2.71648 0.00011
69 Torsion 12 5 6 13 -2.76208 -0.00010
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.78930E-07
Largest S eigenvalue : 8.78930E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.79D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 6478.5
Time prior to 1st pass: 6478.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2995350255 -8.20D+02 3.11D-04 3.34D-04 6546.9
d= 0,ls=0.0,diis 2 -469.2995794483 -4.44D-05 3.07D-05 8.95D-06 6615.3
d= 0,ls=0.0,diis 3 -469.2995795682 -1.20D-07 1.47D-05 1.05D-05 6683.8
d= 0,ls=0.0,diis 4 -469.2995807577 -1.19D-06 4.90D-06 4.21D-07 6752.3
d= 0,ls=0.0,diis 5 -469.2995807938 -3.61D-08 2.39D-06 1.62D-07 6820.7
Total DFT energy = -469.299580793822
One electron energy = -1341.039806289705
Coulomb energy = 578.756778862520
Exchange-Corr. energy = -57.618842840475
Nuclear repulsion energy = 350.602289473838
Numeric. integr. density = 60.000029903915
Total iterative time = 342.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247917D+00
MO Center= 1.5D+00, 6.3D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658686 8 Na s 207 0.455152 8 Na s
205 -0.276366 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185103D+00
MO Center= 1.5D+00, 6.3D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.499100 8 Na px 215 -0.388694 8 Na pz
210 0.372667 8 Na px 212 -0.290906 8 Na pz
101 0.212786 4 C s
Vector 11 Occ=2.000000D+00 E=-1.184702D+00
MO Center= 1.5D+00, 6.3D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633834 8 Na py 211 0.473112 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182821D+00
MO Center= 1.5D+00, 6.4D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.495581 8 Na pz 213 0.390208 8 Na px
212 0.371265 8 Na pz 210 0.291664 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.487120D-01
MO Center= 1.6D+00, 9.0D-02, 1.1D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.458521 7 O s 184 0.367912 7 O s
93 0.210092 4 C s 176 -0.159524 7 O s
Vector 14 Occ=2.000000D+00 E=-8.167233D-01
MO Center= -9.2D-01, -4.7D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237932 2 C s 151 0.238056 6 C s
6 0.234865 1 C s 64 0.174724 3 C s
122 0.174776 5 C s
Vector 15 Occ=2.000000D+00 E=-7.215624D-01
MO Center= -7.3D-01, -3.6D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.257568 2 C s 151 -0.257410 6 C s
64 0.241017 3 C s 122 -0.240950 5 C s
Vector 16 Occ=2.000000D+00 E=-6.933136D-01
MO Center= -6.8D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292487 1 C s 93 -0.223897 4 C s
64 -0.186231 3 C s 122 -0.186153 5 C s
180 0.164716 7 O s 184 0.164843 7 O s
Vector 17 Occ=2.000000D+00 E=-5.818212D-01
MO Center= -6.1D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.233162 3 C s 130 -0.233047 5 C s
35 0.202433 2 C s 151 -0.202502 6 C s
64 -0.197589 3 C s 122 0.197413 5 C s
103 -0.157423 4 C py
Vector 18 Occ=2.000000D+00 E=-5.588035D-01
MO Center= -7.2D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.244556 4 C s 6 0.210642 1 C s
Vector 19 Occ=2.000000D+00 E=-4.838813D-01
MO Center= -1.1D+00, -5.5D-02, 5.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.169828 1 C px 242 -0.151582 9 H s
Vector 20 Occ=2.000000D+00 E=-4.344628D-01
MO Center= -5.7D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.199829 3 C s 130 -0.199673 5 C s
95 -0.182965 4 C py 103 -0.175706 4 C py
8 -0.169005 1 C py 152 -0.169618 6 C px
36 0.161968 2 C px 65 -0.159287 3 C px
123 0.150830 5 C px
Vector 21 Occ=2.000000D+00 E=-4.295274D-01
MO Center= -5.5D-01, -2.6D-02, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.196598 4 C s
Vector 22 Occ=2.000000D+00 E=-3.964905D-01
MO Center= -7.9D-01, -3.9D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.158548 6 C py
Vector 23 Occ=2.000000D+00 E=-3.821661D-01
MO Center= 3.4D-01, 2.2D-02, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.222207 7 O px 94 -0.201809 4 C px
184 0.190109 7 O s 14 -0.187263 1 C s
7 -0.168858 1 C px 185 0.168627 7 O px
177 0.156969 7 O px
Vector 24 Occ=2.000000D+00 E=-3.700447D-01
MO Center= 3.1D-01, 2.1D-02, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.214489 4 C pz 101 0.208294 4 C s
183 0.160047 7 O pz 14 -0.150348 1 C s
Vector 25 Occ=2.000000D+00 E=-3.339940D-01
MO Center= -5.5D-01, -2.6D-02, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.176513 7 O px 7 0.157849 1 C px
152 -0.153635 6 C px 36 -0.151942 2 C px
Vector 26 Occ=2.000000D+00 E=-3.262920D-01
MO Center= -5.4D-01, -2.3D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.223112 3 C s 130 -0.222908 5 C s
8 0.177155 1 C py 103 -0.167918 4 C py
37 -0.152376 2 C py 95 -0.151787 4 C py
Vector 27 Occ=2.000000D+00 E=-2.977203D-01
MO Center= -2.8D-01, -1.1D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220592 7 O pz 187 0.207768 7 O pz
9 -0.191365 1 C pz 38 -0.152339 2 C pz
154 -0.152459 6 C pz 179 0.152640 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.356531D-01
MO Center= -6.9D-01, -3.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196785 2 C pz 154 -0.196594 6 C pz
67 0.195056 3 C pz 125 -0.194940 5 C pz
71 0.174732 3 C pz 129 -0.175226 5 C pz
42 0.160424 2 C pz 158 -0.160078 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.135766D-01
MO Center= 1.6D+00, 9.2D-02, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.496041 3 C s 130 -0.495767 5 C s
186 -0.387912 7 O py 182 -0.384487 7 O py
103 -0.348023 4 C py 178 -0.269527 7 O py
99 0.178325 4 C py 73 0.176563 3 C px
131 -0.165270 5 C px
Vector 30 Occ=2.000000D+00 E=-1.778622D-01
MO Center= 1.2D-01, 1.1D-02, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.462427 4 C s 187 0.254467 7 O pz
183 0.246655 7 O pz 9 0.197381 1 C pz
13 0.193202 1 C pz 179 0.171334 7 O pz
43 -0.163923 2 C s 159 -0.163467 6 C s
67 -0.157841 3 C pz 71 -0.158274 3 C pz
Vector 31 Occ=0.000000D+00 E=-6.959178D-02
MO Center= 1.5D+00, 5.2D-02, -2.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.186071 4 C s 208 -1.056636 8 Na s
43 -0.547562 2 C s 159 -0.543483 6 C s
209 -0.397007 8 Na s 73 -0.215741 3 C px
104 -0.208134 4 C pz 207 0.199057 8 Na s
131 -0.197085 5 C px 14 0.170829 1 C s
Vector 32 Occ=0.000000D+00 E=-9.923532D-03
MO Center= 1.1D+00, 3.9D-02, -1.8D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.537380 3 C s 130 -1.528694 5 C s
103 -1.039314 4 C py 264 -0.514121 11 H s
274 0.515839 12 H s 131 -0.452700 5 C px
73 0.435565 3 C px 223 0.420387 8 Na py
43 0.339381 2 C s 220 0.337707 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.279973D-03
MO Center= -4.3D-01, -4.8D-02, -2.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.465934 4 C s 14 0.855935 1 C s
43 -0.727333 2 C s 159 -0.718997 6 C s
226 -0.588492 8 Na px 225 0.559844 8 Na s
274 -0.440544 12 H s 264 -0.436849 11 H s
15 0.430700 1 C px 102 -0.413029 4 C px
Vector 34 Occ=0.000000D+00 E= 2.134474D-03
MO Center= 2.4D+00, 6.1D-03, -4.9D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.323796 8 Na s 209 1.227493 8 Na s
101 -0.752693 4 C s 228 0.613351 8 Na pz
208 0.599837 8 Na s 43 0.424803 2 C s
221 0.339072 8 Na pz 159 0.333779 6 C s
219 -0.282182 8 Na px 244 -0.272313 9 H s
Vector 35 Occ=0.000000D+00 E= 4.538031D-03
MO Center= -1.6D-02, 6.0D-02, -4.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.848238 2 C s 159 -1.842120 6 C s
130 1.457630 5 C s 72 -1.435324 3 C s
227 0.725541 8 Na py 131 -0.611209 5 C px
74 0.596142 3 C py 73 0.554039 3 C px
161 -0.550290 6 C py 45 -0.531521 2 C py
Vector 36 Occ=0.000000D+00 E= 6.634356D-03
MO Center= 9.6D-01, 6.1D-02, -1.9D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.999226 1 C s 228 0.907694 8 Na pz
72 -0.886525 3 C s 102 -0.860496 4 C px
130 -0.848434 5 C s 159 -0.781028 6 C s
244 0.751611 9 H s 15 0.737368 1 C px
43 -0.739617 2 C s 101 0.578352 4 C s
Vector 37 Occ=0.000000D+00 E= 1.884246D-02
MO Center= 2.0D+00, 8.9D-02, -1.3D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.962537 4 C s 222 -1.631271 8 Na px
226 1.466077 8 Na px 244 -1.166712 9 H s
14 1.103522 1 C s 15 -0.756483 1 C px
159 -0.735325 6 C s 43 -0.716004 2 C s
104 -0.676181 4 C pz 225 0.505377 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.182768D-02
MO Center= 8.8D-01, 2.0D-02, -1.4D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.357706 3 C s 130 -3.353201 5 C s
103 -1.944563 4 C py 223 1.671374 8 Na py
227 -1.476810 8 Na py 161 0.915248 6 C py
45 0.896702 2 C py 132 -0.847267 5 C py
73 0.812588 3 C px 131 -0.745035 5 C px
Vector 39 Occ=0.000000D+00 E= 2.585585D-02
MO Center= -1.2D-01, -6.7D-03, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.917098 1 C s 101 -1.598786 4 C s
102 -1.581789 4 C px 224 1.277271 8 Na pz
244 -1.069589 9 H s 209 1.043388 8 Na s
104 1.015335 4 C pz 130 -0.999087 5 C s
72 -0.969915 3 C s 73 0.801057 3 C px
Vector 40 Occ=0.000000D+00 E= 3.021001D-02
MO Center= -8.3D-01, -4.9D-02, -4.1D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.959902 3 C s 130 -4.956660 5 C s
254 -4.478664 10 H s 284 4.474761 13 H s
161 3.056888 6 C py 45 2.787395 2 C py
44 -2.631066 2 C px 160 2.309488 6 C px
16 -1.649872 1 C py 274 1.402723 12 H s
Vector 41 Occ=0.000000D+00 E= 3.084174D-02
MO Center= -1.1D+00, -8.1D-02, -8.0D-01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.125765 9 H s 14 -3.371311 1 C s
15 2.852222 1 C px 43 -2.113260 2 C s
159 -2.107202 6 C s 101 1.878963 4 C s
284 1.670640 13 H s 254 1.609317 10 H s
132 -1.589765 5 C py 74 1.540279 3 C py
Vector 42 Occ=0.000000D+00 E= 3.469490D-02
MO Center= 9.9D-01, 3.6D-02, -1.7D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.988193 4 C s 14 4.281664 1 C s
43 -3.938283 2 C s 159 -3.934843 6 C s
15 3.278887 1 C px 244 2.922266 9 H s
224 2.748948 8 Na pz 102 -2.652823 4 C px
72 -2.463913 3 C s 130 -2.414012 5 C s
Vector 43 Occ=0.000000D+00 E= 4.087822D-02
MO Center= -2.5D-01, -4.8D-03, 4.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.406877 4 C s 14 7.184753 1 C s
15 5.130773 1 C px 264 -3.951591 11 H s
274 -3.970815 12 H s 244 3.645379 9 H s
254 -3.126443 10 H s 284 -3.121716 13 H s
43 -2.854325 2 C s 159 -2.836022 6 C s
Vector 44 Occ=0.000000D+00 E= 5.164806D-02
MO Center= 2.1D-01, 1.4D-02, 2.2D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.999133 2 C s 159 -12.967610 6 C s
72 -9.345558 3 C s 130 9.325440 5 C s
264 -8.041015 11 H s 274 8.075268 12 H s
74 7.431260 3 C py 132 6.946626 5 C py
161 -5.876740 6 C py 45 -5.587251 2 C py
Vector 45 Occ=0.000000D+00 E= 6.327902D-02
MO Center= 1.1D-01, 5.0D-04, -1.5D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.558912 9 H s 254 -4.140119 10 H s
284 -4.120298 13 H s 130 -4.099214 5 C s
72 -4.028954 3 C s 14 3.937754 1 C s
15 3.722699 1 C px 209 2.941308 8 Na s
161 -2.900696 6 C py 45 2.821943 2 C py
Vector 46 Occ=0.000000D+00 E= 6.839055D-02
MO Center= 9.6D-02, -4.8D-03, -1.1D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.389091 4 C s 209 -3.822845 8 Na s
264 3.835058 11 H s 274 3.839058 12 H s
254 -3.538823 10 H s 284 -3.520497 13 H s
244 3.480185 9 H s 161 -2.221948 6 C py
221 -2.210229 8 Na pz 43 -2.098240 2 C s
Vector 47 Occ=0.000000D+00 E= 7.527069D-02
MO Center= 9.7D-01, 4.2D-02, -8.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.257349 4 C s 14 8.305227 1 C s
43 -5.774430 2 C s 159 -5.795112 6 C s
72 -4.065535 3 C s 102 -4.053608 4 C px
130 -3.961006 5 C s 161 -2.460698 6 C py
45 2.370098 2 C py 222 -2.313428 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.344319D-02
MO Center= 1.6D+00, 6.0D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.444980 3 C s 130 4.419094 5 C s
43 4.084833 2 C s 159 -4.024272 6 C s
223 -2.666822 8 Na py 161 -1.679756 6 C py
220 1.676379 8 Na py 45 -1.644195 2 C py
103 1.561213 4 C py 227 1.241351 8 Na py
Vector 49 Occ=0.000000D+00 E= 9.191319D-02
MO Center= 4.8D-01, 1.8D-02, -2.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.312381 1 C s 102 -4.141395 4 C px
72 -3.494154 3 C s 130 -3.396864 5 C s
15 2.703491 1 C px 131 2.327329 5 C px
73 2.182462 3 C px 104 1.957208 4 C pz
244 1.963718 9 H s 222 1.749084 8 Na px
Vector 50 Occ=0.000000D+00 E= 9.921573D-02
MO Center= -6.7D-01, -2.9D-02, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 6.998218 4 C py 72 -6.039249 3 C s
130 6.021163 5 C s 43 -5.068194 2 C s
159 4.792481 6 C s 73 -3.646299 3 C px
131 3.381401 5 C px 44 -1.880897 2 C px
160 1.834849 6 C px 132 1.257839 5 C py
Vector 51 Occ=0.000000D+00 E= 1.007564D-01
MO Center= 1.2D+00, 5.7D-02, -7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.400477 4 C s 159 -5.140537 6 C s
43 -4.958937 2 C s 131 -2.585915 5 C px
73 -2.516543 3 C px 221 -2.190783 8 Na pz
104 -2.172341 4 C pz 208 -2.111937 8 Na s
133 2.020023 5 C pz 75 1.972631 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.081337D-01
MO Center= -4.7D-01, -4.0D-02, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.542275 4 C s 159 -4.538158 6 C s
43 -4.396352 2 C s 209 4.120008 8 Na s
14 2.575548 1 C s 264 -2.320646 11 H s
274 -2.320080 12 H s 102 -2.201930 4 C px
224 1.774251 8 Na pz 208 -1.616420 8 Na s
Vector 53 Occ=0.000000D+00 E= 1.147964D-01
MO Center= 2.5D-01, 9.0D-03, 2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.151188 1 C s 101 30.195250 4 C s
72 -14.398690 3 C s 130 -14.300718 5 C s
159 -13.340582 6 C s 43 -13.265645 2 C s
15 10.194099 1 C px 102 -10.197229 4 C px
161 -6.580532 6 C py 45 6.460636 2 C py
Vector 54 Occ=0.000000D+00 E= 1.214599D-01
MO Center= -1.3D+00, -6.5D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.169353 6 C s 43 12.081125 2 C s
72 -9.758138 3 C s 130 9.638492 5 C s
44 6.040541 2 C px 160 -5.751216 6 C px
131 -4.547014 5 C px 73 4.284642 3 C px
103 -3.876590 4 C py 284 -3.656846 13 H s
Vector 55 Occ=0.000000D+00 E= 1.338029D-01
MO Center= -2.4D+00, -1.3D-01, 6.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.310478 4 C s 43 -16.403700 2 C s
159 -16.350129 6 C s 15 12.786614 1 C px
244 10.723481 9 H s 14 9.004888 1 C s
132 -8.126463 5 C py 74 7.689467 3 C py
130 -5.430315 5 C s 72 -5.267586 3 C s
Vector 56 Occ=0.000000D+00 E= 1.359830D-01
MO Center= -1.4D+00, -7.6D-02, 6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.584431 3 C s 130 -40.640214 5 C s
43 -18.926062 2 C s 159 18.836768 6 C s
103 -13.485734 4 C py 161 11.796079 6 C py
45 11.076572 2 C py 132 -9.540142 5 C py
74 -9.481566 3 C py 254 -9.191974 10 H s
Vector 57 Occ=0.000000D+00 E= 1.424055D-01
MO Center= -3.8D-01, -5.3D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.069472 6 C s 43 10.738255 2 C s
72 -8.342434 3 C s 130 8.288629 5 C s
74 6.488107 3 C py 132 6.130469 5 C py
274 5.944350 12 H s 264 -5.752976 11 H s
16 -5.417677 1 C py 131 -4.106073 5 C px
Vector 58 Occ=0.000000D+00 E= 1.440508D-01
MO Center= 8.7D-01, 9.3D-02, 8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.557585 4 C s 43 -9.449929 2 C s
159 -8.539922 6 C s 104 -7.624926 4 C pz
131 -5.947201 5 C px 73 -5.856239 3 C px
264 4.863272 11 H s 274 4.573836 12 H s
75 4.343650 3 C pz 133 4.321188 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.472074D-01
MO Center= -1.4D+00, -7.7D-02, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.139798 1 C s 101 7.686766 4 C s
254 -4.345650 10 H s 284 -4.303727 13 H s
45 4.137452 2 C py 161 -3.971092 6 C py
17 2.819556 1 C pz 130 -2.381983 5 C s
188 -2.306383 7 O s 46 -2.221492 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.501865D-01
MO Center= -1.2D+00, -7.6D-02, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.868652 4 C s 14 19.561026 1 C s
43 -8.766057 2 C s 159 -8.300736 6 C s
130 -7.784826 5 C s 72 -7.189488 3 C s
15 5.176480 1 C px 45 4.819317 2 C py
161 -4.705291 6 C py 17 -4.064749 1 C pz
Vector 61 Occ=0.000000D+00 E= 1.519573D-01
MO Center= -2.9D-01, -3.3D-03, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.641218 3 C s 130 -29.597252 5 C s
159 25.820929 6 C s 43 -25.569346 2 C s
103 -15.763914 4 C py 16 10.666594 1 C py
132 -7.856809 5 C py 74 -7.594791 3 C py
45 5.375763 2 C py 161 5.122260 6 C py
Vector 62 Occ=0.000000D+00 E= 1.565369D-01
MO Center= -5.7D-01, -9.3D-02, 6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.810528 1 C px 14 7.551490 1 C s
101 7.003461 4 C s 131 5.869041 5 C px
244 5.585450 9 H s 274 -4.886359 12 H s
73 4.786736 3 C px 102 -4.669129 4 C px
264 -4.232567 11 H s 44 -4.075642 2 C px
Vector 63 Occ=0.000000D+00 E= 1.573853D-01
MO Center= 2.5D-01, 8.5D-02, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -33.973885 6 C s 43 33.741318 2 C s
72 -17.391315 3 C s 130 17.140448 5 C s
74 13.680934 3 C py 161 -12.960777 6 C py
132 12.533350 5 C py 45 -12.470570 2 C py
264 -10.961164 11 H s 274 10.723476 12 H s
Vector 64 Occ=0.000000D+00 E= 1.690467D-01
MO Center= 3.0D-01, 2.5D-02, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.688815 4 C s 102 5.816609 4 C px
209 -4.120109 8 Na s 221 -3.741459 8 Na pz
14 3.570506 1 C s 208 -2.946348 8 Na s
43 -2.905779 2 C s 159 -2.771229 6 C s
73 -2.663851 3 C px 161 2.438305 6 C py
Vector 65 Occ=0.000000D+00 E= 1.732537D-01
MO Center= -1.8D-01, 2.3D-03, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 19.264208 4 C py 131 12.099150 5 C px
73 -11.868623 3 C px 72 -7.663362 3 C s
130 7.413879 5 C s 16 -7.329463 1 C py
44 -5.969097 2 C px 160 5.745127 6 C px
264 5.154972 11 H s 43 -5.045590 2 C s
Vector 66 Occ=0.000000D+00 E= 1.799088D-01
MO Center= -1.4D+00, -8.0D-02, 6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.105047 1 C px 244 8.942808 9 H s
254 -8.587266 10 H s 284 -8.596117 13 H s
161 -8.501506 6 C py 14 8.268911 1 C s
45 8.093774 2 C py 130 -7.362561 5 C s
72 -7.201329 3 C s 274 6.946446 12 H s
Vector 67 Occ=0.000000D+00 E= 1.961431D-01
MO Center= -5.7D-01, -4.2D-02, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.876098 1 C s 72 -31.449076 3 C s
130 -30.712346 5 C s 101 -26.312509 4 C s
160 17.389335 6 C px 44 16.088505 2 C px
73 15.017344 3 C px 131 14.694162 5 C px
159 13.442196 6 C s 43 12.919928 2 C s
Vector 68 Occ=0.000000D+00 E= 1.997407D-01
MO Center= -5.9D-01, -2.9D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -56.636929 5 C s 72 56.079811 3 C s
103 -34.235185 4 C py 43 18.998966 2 C s
159 -18.810990 6 C s 132 -16.973576 5 C py
73 16.251049 3 C px 74 -15.404859 3 C py
16 -14.970189 1 C py 131 -14.166960 5 C px
Vector 69 Occ=0.000000D+00 E= 2.062972D-01
MO Center= 8.9D-01, 3.2D-02, -1.3D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.812292 1 C s 72 -11.659274 3 C s
130 -11.466123 5 C s 73 10.498650 3 C px
131 10.377104 5 C px 160 10.273733 6 C px
44 9.147126 2 C px 159 8.581236 6 C s
45 8.512491 2 C py 101 -7.786050 4 C s
Vector 70 Occ=0.000000D+00 E= 2.131003D-01
MO Center= -6.8D-01, -3.2D-02, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.920546 1 C s 101 -24.030750 4 C s
72 -14.065304 3 C s 130 -13.912335 5 C s
43 12.128253 2 C s 73 11.388859 3 C px
131 10.355556 5 C px 159 10.224207 6 C s
160 9.568106 6 C px 44 9.130742 2 C px
Vector 71 Occ=0.000000D+00 E= 2.151950D-01
MO Center= 1.8D-01, 1.6D-02, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 65.046168 2 C s 159 -64.711637 6 C s
103 -37.760180 4 C py 73 28.145609 3 C px
131 -27.165041 5 C px 44 10.595417 2 C px
160 -10.154978 6 C px 132 -8.974240 5 C py
16 -6.014020 1 C py 74 -6.014768 3 C py
Vector 72 Occ=0.000000D+00 E= 2.279528D-01
MO Center= -1.8D-01, -5.3D-03, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.276100 1 C s 101 54.312388 4 C s
72 -32.663305 3 C s 130 -31.288600 5 C s
159 -28.710606 6 C s 43 -27.801009 2 C s
15 15.150596 1 C px 102 -13.911595 4 C px
45 8.895021 2 C py 161 -8.796430 6 C py
Vector 73 Occ=0.000000D+00 E= 2.371881D-01
MO Center= -1.1D-01, -2.1D-03, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 98.981570 4 C s 43 -45.766977 2 C s
159 -45.437686 6 C s 14 32.933401 1 C s
132 -16.070793 5 C py 102 -14.946054 4 C px
74 14.506807 3 C py 44 -12.935137 2 C px
73 -12.859530 3 C px 160 -12.627437 6 C px
Vector 74 Occ=0.000000D+00 E= 2.546520D-01
MO Center= 8.2D-01, 4.0D-02, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -53.960239 5 C s 72 53.566699 3 C s
159 39.934530 6 C s 43 -39.448344 2 C s
103 -31.480457 4 C py 16 22.384819 1 C py
132 -21.349783 5 C py 74 -20.019899 3 C py
45 19.567736 2 C py 161 18.277079 6 C py
Vector 75 Occ=0.000000D+00 E= 2.590897D-01
MO Center= 1.2D+00, 5.2D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.803131 4 C s 43 -10.004742 2 C s
159 -9.701924 6 C s 73 -7.263016 3 C px
131 -7.206954 5 C px 102 5.936785 4 C px
132 -4.754616 5 C py 161 4.565755 6 C py
45 -4.488389 2 C py 188 3.863403 7 O s
Vector 76 Occ=0.000000D+00 E= 2.652008D-01
MO Center= -1.3D+00, -6.3D-02, 4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 94.543589 1 C py 160 -87.063907 6 C px
44 82.028074 2 C px 73 80.455590 3 C px
103 -75.798110 4 C py 131 -75.989978 5 C px
45 50.003421 2 C py 72 -45.205972 3 C s
130 45.235750 5 C s 132 -43.275024 5 C py
Vector 77 Occ=0.000000D+00 E= 2.765362D-01
MO Center= 1.9D-01, 1.0D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.144949 1 C s 101 -27.075440 4 C s
43 17.139619 2 C s 159 17.152114 6 C s
131 13.394012 5 C px 73 12.937432 3 C px
72 -12.502077 3 C s 130 -12.263405 5 C s
160 9.441005 6 C px 45 8.354132 2 C py
Vector 78 Occ=0.000000D+00 E= 2.854358D-01
MO Center= 1.3D+00, 6.6D-02, -1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.531808 4 C s 159 -11.506230 6 C s
43 -11.114419 2 C s 73 -7.554313 3 C px
131 -6.864401 5 C px 97 -5.476813 4 C s
221 4.145524 8 Na pz 209 4.082363 8 Na s
75 3.721370 3 C pz 104 -3.732277 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.926810D-01
MO Center= 2.6D-02, 6.2D-02, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -24.056433 4 C py 72 22.254410 3 C s
131 -22.292782 5 C px 159 -21.669167 6 C s
73 21.155112 3 C px 130 -21.239598 5 C s
43 14.973211 2 C s 132 -11.123322 5 C py
161 10.732819 6 C py 45 9.841116 2 C py
Vector 80 Occ=0.000000D+00 E= 2.931462D-01
MO Center= -4.8D-01, -1.1D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.424766 4 C s 43 -18.137351 2 C s
15 13.059960 1 C px 74 12.063781 3 C py
132 -9.772498 5 C py 44 -9.491325 2 C px
159 -9.448661 6 C s 73 -9.105410 3 C px
160 -8.821217 6 C px 130 7.553723 5 C s
Vector 81 Occ=0.000000D+00 E= 3.030348D-01
MO Center= -6.0D-01, -4.6D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.359164 1 C s 101 23.221013 4 C s
130 -15.600379 5 C s 43 -13.963491 2 C s
45 10.080755 2 C py 15 7.175954 1 C px
72 -6.288934 3 C s 161 -5.439120 6 C py
97 -5.030139 4 C s 254 -4.829620 10 H s
Vector 82 Occ=0.000000D+00 E= 3.043662D-01
MO Center= 9.6D-02, 1.8D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -45.556912 6 C s 43 43.569634 2 C s
72 -39.925957 3 C s 130 37.483957 5 C s
16 -27.887182 1 C py 132 24.696451 5 C py
74 24.443473 3 C py 103 19.829777 4 C py
161 -18.522514 6 C py 45 -18.329531 2 C py
Vector 83 Occ=0.000000D+00 E= 3.188864D-01
MO Center= -2.3D-01, -1.4D-03, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.007612 1 C s 130 -10.662236 5 C s
161 -10.299200 6 C py 72 -10.234494 3 C s
45 9.992409 2 C py 101 9.508475 4 C s
15 8.725809 1 C px 254 -7.396601 10 H s
284 -7.384344 13 H s 264 6.702698 11 H s
Vector 84 Occ=0.000000D+00 E= 3.214753D-01
MO Center= -1.3D+00, -7.2D-02, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.440645 2 C s 159 -31.323880 6 C s
44 26.032934 2 C px 160 -25.206194 6 C px
72 -24.634796 3 C s 130 24.584732 5 C s
73 23.921123 3 C px 131 -23.939099 5 C px
103 -19.238963 4 C py 16 17.460992 1 C py
Vector 85 Occ=0.000000D+00 E= 3.410966D-01
MO Center= 7.4D-01, 3.6D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.221150 4 C s 15 10.500761 1 C px
159 -9.535475 6 C s 43 -9.223933 2 C s
160 -8.065478 6 C px 14 -7.510252 1 C s
44 -7.539959 2 C px 244 6.814957 9 H s
131 -5.065238 5 C px 73 -4.914988 3 C px
Vector 86 Occ=0.000000D+00 E= 3.558304D-01
MO Center= -3.9D-01, -1.5D-02, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.139915 1 C s 72 -29.237798 3 C s
130 -28.973529 5 C s 15 21.403543 1 C px
101 19.291497 4 C s 131 14.654005 5 C px
73 14.077201 3 C px 102 -12.297527 4 C px
45 11.537984 2 C py 161 -10.989327 6 C py
Vector 87 Occ=0.000000D+00 E= 3.597890D-01
MO Center= 1.3D+00, 7.8D-02, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -25.084143 4 C py 130 -24.581479 5 C s
72 23.968682 3 C s 73 12.769446 3 C px
131 -12.619451 5 C px 159 -12.657904 6 C s
43 12.276449 2 C s 68 5.765247 3 C s
126 -5.734313 5 C s 264 -4.747074 11 H s
Vector 88 Occ=0.000000D+00 E= 3.751630D-01
MO Center= -5.0D-01, -2.9D-02, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.250998 3 C s 130 -42.335813 5 C s
43 -25.139975 2 C s 159 25.011149 6 C s
74 -21.712873 3 C py 132 -21.685023 5 C py
161 14.530553 6 C py 45 14.447921 2 C py
103 -14.274110 4 C py 264 8.781159 11 H s
Vector 89 Occ=0.000000D+00 E= 3.812375D-01
MO Center= 1.7D+00, 9.2D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.083876 4 C s 14 -17.339116 1 C s
43 -10.926875 2 C s 130 10.815848 5 C s
159 -10.764602 6 C s 72 10.655169 3 C s
73 -8.872227 3 C px 131 -7.986525 5 C px
102 7.709278 4 C px 160 -7.090993 6 C px
Vector 90 Occ=0.000000D+00 E= 3.986430D-01
MO Center= 9.8D-02, -1.5D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.679029 6 C s 43 15.542040 2 C s
45 -13.141322 2 C py 161 -13.090443 6 C py
16 -8.737455 1 C py 284 -5.290818 13 H s
254 5.173127 10 H s 132 4.419476 5 C py
74 4.382410 3 C py 73 -3.372705 3 C px
Vector 91 Occ=0.000000D+00 E= 4.052390D-01
MO Center= 9.6D-01, 7.4D-02, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 54.527118 4 C s 14 35.970214 1 C s
43 -24.311833 2 C s 159 -24.160012 6 C s
72 -16.619811 3 C s 130 -15.737959 5 C s
188 -10.318704 7 O s 15 9.888398 1 C px
161 -8.216946 6 C py 45 8.162701 2 C py
Vector 92 Occ=0.000000D+00 E= 4.139396D-01
MO Center= 5.2D-01, -1.1D-02, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.533337 4 C s 159 -18.335951 6 C s
43 -15.692048 2 C s 74 6.366760 3 C py
72 -6.290052 3 C s 15 5.591869 1 C px
160 -5.591045 6 C px 14 5.295294 1 C s
73 -5.079469 3 C px 132 -5.056073 5 C py
Vector 93 Occ=0.000000D+00 E= 4.191863D-01
MO Center= 1.2D+00, 8.4D-02, -5.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.403807 5 C s 72 50.606113 3 C s
43 -19.614828 2 C s 103 -19.539189 4 C py
159 16.407847 6 C s 132 -12.380184 5 C py
74 -11.580091 3 C py 44 -6.559260 2 C px
160 5.233170 6 C px 274 -4.856465 12 H s
Vector 94 Occ=0.000000D+00 E= 4.341999D-01
MO Center= 3.8D-01, 2.2D-02, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.321060 1 C s 101 11.458016 4 C s
72 -9.894773 3 C s 130 -9.201781 5 C s
102 -8.573520 4 C px 45 7.589347 2 C py
161 -7.600793 6 C py 73 6.971950 3 C px
131 6.967813 5 C px 10 5.775167 1 C s
Vector 95 Occ=0.000000D+00 E= 4.487675D-01
MO Center= -2.9D-01, -1.0D-02, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.473273 4 C s 14 27.950832 1 C s
43 -12.576701 2 C s 159 -12.509805 6 C s
102 -11.740494 4 C px 72 -11.099832 3 C s
130 -11.134565 5 C s 15 8.982684 1 C px
161 -7.774064 6 C py 45 7.254450 2 C py
Vector 96 Occ=0.000000D+00 E= 4.679265D-01
MO Center= -5.7D-01, -2.8D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.059504 2 C s 155 -5.071659 6 C s
68 4.985671 3 C s 126 -4.934972 5 C s
103 -4.668235 4 C py 159 4.439541 6 C s
43 -4.333990 2 C s 35 -2.033217 2 C s
151 2.037406 6 C s 64 -1.952897 3 C s
Vector 97 Occ=0.000000D+00 E= 4.900248D-01
MO Center= -5.1D-01, -3.2D-02, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.268591 4 C s 10 -6.168375 1 C s
188 -5.142359 7 O s 97 3.930519 4 C s
15 -3.440322 1 C px 39 -3.175104 2 C s
155 -3.185791 6 C s 104 -3.099183 4 C pz
244 -3.062395 9 H s 221 -2.897293 8 Na pz
Vector 98 Occ=0.000000D+00 E= 4.983224D-01
MO Center= -3.1D-01, 4.0D-03, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.935305 4 C s 159 -14.488311 6 C s
43 -12.674481 2 C s 97 -8.677528 4 C s
131 -6.573913 5 C px 15 5.267964 1 C px
160 -5.190418 6 C px 39 -4.324404 2 C s
44 -3.880895 2 C px 155 -3.825089 6 C s
Vector 99 Occ=0.000000D+00 E= 4.990381D-01
MO Center= -1.2D+00, -8.4D-02, 5.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 19.793561 4 C py 73 -13.000199 3 C px
72 -12.925773 3 C s 130 12.809351 5 C s
131 10.694758 5 C px 132 9.940894 5 C py
43 -9.812566 2 C s 74 8.801333 3 C py
159 6.531383 6 C s 45 -6.479553 2 C py
Vector 100 Occ=0.000000D+00 E= 5.136360D-01
MO Center= -5.3D-01, -2.7D-02, 3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.968843 1 C s 72 -8.722153 3 C s
130 -8.497776 5 C s 101 4.712237 4 C s
10 -4.431875 1 C s 159 -4.102050 6 C s
43 -3.836339 2 C s 68 2.915281 3 C s
126 2.875902 5 C s 263 2.698143 11 H s
center of mass
--------------
x = 0.17297834 y = 0.00817631 z = -0.08076918
moments of inertia (a.u.)
------------------
714.354880355450 -27.116344178582 385.203953188725
-27.116344178582 1266.005710353614 19.086276972252
385.203953188725 19.086276972252 1183.348593015938
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.281839 -1.347978 -1.347978 2.977796
1 0 1 0 -0.019876 -0.073192 -0.073192 0.126507
1 0 0 1 -3.074958 -1.504318 -1.504318 -0.066322
2 2 0 0 -37.892944 -250.677857 -250.677857 463.462770
2 1 1 0 -0.357065 -6.865625 -6.865625 13.374185
2 1 0 1 -9.771102 93.471352 93.471352 -196.713807
2 0 2 0 -33.707383 -112.052502 -112.052502 190.397621
2 0 1 1 -0.419806 4.804684 4.804684 -10.029174
2 0 0 2 -23.835527 -109.973918 -109.973918 196.112308
Line search:
step= 1.00 grad=-1.7D-04 hess= 3.2D-05 energy= -469.299581 mode=downhill
new step= 2.65 predicted energy= -469.299669
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.10892828 -0.11205283 0.70664162
2 C 6.0000 -1.46920063 1.12159362 0.59518411
3 C 6.0000 -0.09646788 1.20951187 0.39761800
4 C 6.0000 0.72104153 0.04468343 0.31740791
5 C 6.0000 0.03912735 -1.20335303 0.41254122
6 C 6.0000 -1.33509646 -1.26746394 0.61019277
7 O 8.0000 2.00312873 0.11509580 0.06060453
8 Na 11.0000 1.57957981 0.06444818 -1.98365699
9 H 1.0000 -3.17692125 -0.17106659 0.86215390
10 H 1.0000 -2.04959257 2.03331016 0.66399060
11 H 1.0000 0.38578982 2.17770842 0.36047099
12 H 1.0000 0.62698075 -2.11183028 0.38839964
13 H 1.0000 -1.80961657 -2.23754999 0.69135053
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 350.1912320295
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.5524990118 0.1469883443 -0.2485201498
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.64864E-07
Largest S eigenvalue : 8.64864E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.65D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 6824.6
Time prior to 1st pass: 6824.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2995428001 -8.19D+02 5.08D-04 9.06D-04 6893.2
d= 0,ls=0.0,diis 2 -469.2996642699 -1.21D-04 6.39D-05 2.70D-05 6961.9
d= 0,ls=0.0,diis 3 -469.2996639580 3.12D-07 2.11D-05 3.52D-05 7030.5
d= 0,ls=0.0,diis 4 -469.2996681019 -4.14D-06 8.29D-06 1.99D-06 7099.1
d= 0,ls=0.0,diis 5 -469.2996683326 -2.31D-07 3.68D-06 2.93D-07 7167.7
Total DFT energy = -469.299668332594
One electron energy = -1340.240258670661
Coulomb energy = 578.369273712702
Exchange-Corr. energy = -57.619915404144
Nuclear repulsion energy = 350.191232029508
Numeric. integr. density = 60.000032212856
Total iterative time = 343.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247731D+00
MO Center= 1.6D+00, 6.4D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658677 8 Na s 207 0.455143 8 Na s
205 -0.276363 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184911D+00
MO Center= 1.6D+00, 6.4D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.512261 8 Na px 210 0.382488 8 Na px
215 -0.371322 8 Na pz 212 -0.277906 8 Na pz
101 0.212193 4 C s
Vector 11 Occ=2.000000D+00 E=-1.184518D+00
MO Center= 1.6D+00, 6.4D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633841 8 Na py 211 0.473110 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182623D+00
MO Center= 1.6D+00, 6.5D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.508678 8 Na pz 212 0.381079 8 Na pz
213 0.372818 8 Na px 210 0.278648 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.477581D-01
MO Center= 1.6D+00, 9.0D-02, 1.1D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.458646 7 O s 184 0.368516 7 O s
93 0.209387 4 C s 176 -0.159567 7 O s
Vector 14 Occ=2.000000D+00 E=-8.162128D-01
MO Center= -9.1D-01, -4.6D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238495 2 C s 151 0.238634 6 C s
6 0.233394 1 C s 64 0.174566 3 C s
122 0.174623 5 C s
Vector 15 Occ=2.000000D+00 E=-7.210291D-01
MO Center= -7.2D-01, -3.5D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256448 2 C s 151 -0.256281 6 C s
64 0.241904 3 C s 122 -0.241819 5 C s
Vector 16 Occ=2.000000D+00 E=-6.931784D-01
MO Center= -6.9D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294388 1 C s 93 -0.223974 4 C s
64 -0.185638 3 C s 122 -0.185570 5 C s
180 0.164422 7 O s 184 0.164692 7 O s
Vector 17 Occ=2.000000D+00 E=-5.808713D-01
MO Center= -6.2D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.232209 3 C s 130 -0.232110 5 C s
35 0.203407 2 C s 151 -0.203474 6 C s
64 -0.197120 3 C s 122 0.196923 5 C s
103 -0.159847 4 C py
Vector 18 Occ=2.000000D+00 E=-5.589681D-01
MO Center= -7.0D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246186 4 C s 6 0.208584 1 C s
Vector 19 Occ=2.000000D+00 E=-4.836588D-01
MO Center= -1.1D+00, -5.5D-02, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.170545 1 C px 242 -0.152579 9 H s
Vector 20 Occ=2.000000D+00 E=-4.338819D-01
MO Center= -5.6D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.202119 3 C s 130 -0.201965 5 C s
95 -0.185399 4 C py 103 -0.175062 4 C py
8 -0.170034 1 C py 152 -0.167527 6 C px
36 0.159632 2 C px 65 -0.157617 3 C px
Vector 21 Occ=2.000000D+00 E=-4.290379D-01
MO Center= -5.5D-01, -2.7D-02, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.196413 4 C s
Vector 22 Occ=2.000000D+00 E=-3.956425D-01
MO Center= -7.6D-01, -3.7D-02, 5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154246 6 C py
Vector 23 Occ=2.000000D+00 E=-3.825004D-01
MO Center= 3.0D-01, 2.0D-02, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.221763 7 O px 94 -0.199866 4 C px
14 -0.189578 1 C s 184 0.189131 7 O s
7 -0.171238 1 C px 185 0.169045 7 O px
177 0.156618 7 O px
Vector 24 Occ=2.000000D+00 E=-3.694676D-01
MO Center= 3.1D-01, 2.1D-02, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.216991 4 C s 96 0.214688 4 C pz
183 0.162840 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.335513D-01
MO Center= -5.2D-01, -2.4D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.179981 7 O px 7 0.154476 1 C px
152 -0.153389 6 C px 36 -0.151969 2 C px
Vector 26 Occ=2.000000D+00 E=-3.261335D-01
MO Center= -5.8D-01, -2.6D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.219726 3 C s 130 -0.219498 5 C s
8 0.179655 1 C py 103 -0.170082 4 C py
37 -0.155793 2 C py 153 -0.151677 6 C py
Vector 27 Occ=2.000000D+00 E=-2.971111D-01
MO Center= -2.8D-01, -1.1D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.221220 7 O pz 187 0.208581 7 O pz
9 -0.191386 1 C pz 179 0.153079 7 O pz
38 -0.152125 2 C pz 154 -0.152254 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.348125D-01
MO Center= -6.9D-01, -3.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196657 2 C pz 154 -0.196438 6 C pz
67 0.195268 3 C pz 125 -0.195162 5 C pz
71 0.174734 3 C pz 129 -0.175241 5 C pz
42 0.160363 2 C pz 158 -0.159991 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.134350D-01
MO Center= 1.6D+00, 9.2D-02, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.505598 3 C s 130 -0.505362 5 C s
186 -0.388662 7 O py 182 -0.384857 7 O py
103 -0.351570 4 C py 178 -0.269806 7 O py
99 0.181360 4 C py 73 0.175472 3 C px
131 -0.163925 5 C px
Vector 30 Occ=2.000000D+00 E=-1.777013D-01
MO Center= 1.2D-01, 1.1D-02, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.482638 4 C s 187 0.254982 7 O pz
183 0.247138 7 O pz 9 0.197334 1 C pz
13 0.192792 1 C pz 43 -0.175003 2 C s
159 -0.174151 6 C s 179 0.171667 7 O pz
67 -0.157626 3 C pz 71 -0.157024 3 C pz
Vector 31 Occ=0.000000D+00 E=-6.981762D-02
MO Center= 1.6D+00, 5.3D-02, -3.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.160053 4 C s 208 -1.055097 8 Na s
43 -0.542138 2 C s 159 -0.537197 6 C s
209 -0.392811 8 Na s 73 -0.212103 3 C px
104 -0.202086 4 C pz 207 0.199164 8 Na s
131 -0.193249 5 C px 14 0.167341 1 C s
Vector 32 Occ=0.000000D+00 E=-9.814398D-03
MO Center= 1.1D+00, 4.1D-02, -1.9D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.588229 3 C s 130 -1.577668 5 C s
103 -1.043697 4 C py 264 -0.516435 11 H s
274 0.518504 12 H s 131 -0.429115 5 C px
223 0.422022 8 Na py 73 0.409894 3 C px
220 0.342218 8 Na py 43 0.329358 2 C s
Vector 33 Occ=0.000000D+00 E=-5.274211D-03
MO Center= -2.9D-01, -4.1D-02, -2.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.383751 4 C s 14 0.837910 1 C s
43 -0.698325 2 C s 159 -0.691224 6 C s
226 -0.587564 8 Na px 225 0.536042 8 Na s
274 -0.434346 12 H s 264 -0.430934 11 H s
15 0.406119 1 C px 102 -0.402363 4 C px
Vector 34 Occ=0.000000D+00 E= 2.056952D-03
MO Center= 2.3D+00, 1.6D-02, -4.9D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.327234 8 Na s 209 1.223996 8 Na s
101 -0.734197 4 C s 228 0.615931 8 Na pz
208 0.597243 8 Na s 43 0.418782 2 C s
159 0.339992 6 C s 221 0.330876 8 Na pz
219 -0.276368 8 Na px 244 -0.272969 9 H s
Vector 35 Occ=0.000000D+00 E= 5.061837D-03
MO Center= -1.0D-02, 4.0D-02, -4.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.816760 2 C s 159 -1.801471 6 C s
130 1.477225 5 C s 72 -1.446964 3 C s
227 0.741046 8 Na py 131 -0.595888 5 C px
74 0.591289 3 C py 161 -0.540348 6 C py
73 0.534790 3 C px 45 -0.522683 2 C py
Vector 36 Occ=0.000000D+00 E= 6.626986D-03
MO Center= 9.8D-01, 7.0D-02, -1.5D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.042281 1 C s 72 -0.911830 3 C s
228 0.902910 8 Na pz 102 -0.882728 4 C px
130 -0.861034 5 C s 159 -0.798835 6 C s
244 0.753446 9 H s 15 0.745280 1 C px
43 -0.742998 2 C s 101 0.591839 4 C s
Vector 37 Occ=0.000000D+00 E= 1.873771D-02
MO Center= 2.0D+00, 9.1D-02, -1.3D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.986425 4 C s 222 -1.621824 8 Na px
226 1.467045 8 Na px 14 1.184658 1 C s
244 -1.134700 9 H s 159 -0.756412 6 C s
43 -0.733108 2 C s 15 -0.713405 1 C px
104 -0.665908 4 C pz 225 0.500379 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.188620D-02
MO Center= 8.9D-01, 1.8D-02, -1.4D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.314964 3 C s 130 -3.307931 5 C s
103 -1.922719 4 C py 223 1.660609 8 Na py
227 -1.467305 8 Na py 161 0.895143 6 C py
45 0.874459 2 C py 132 -0.817404 5 C py
73 0.788912 3 C px 131 -0.726751 5 C px
Vector 39 Occ=0.000000D+00 E= 2.616154D-02
MO Center= -1.0D-01, -6.2D-03, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.102486 1 C s 101 -1.694055 4 C s
102 -1.644744 4 C px 224 1.303693 8 Na pz
244 -1.161223 9 H s 130 -1.089721 5 C s
72 -1.060836 3 C s 209 1.064036 8 Na s
104 1.042219 4 C pz 73 0.846406 3 C px
Vector 40 Occ=0.000000D+00 E= 3.026819D-02
MO Center= -8.1D-01, -4.8D-02, -4.0D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.893664 3 C s 130 -4.891024 5 C s
254 -4.440046 10 H s 284 4.437336 13 H s
161 3.053472 6 C py 45 2.788556 2 C py
44 -2.583556 2 C px 160 2.261513 6 C px
16 -1.608353 1 C py 274 1.452175 12 H s
Vector 41 Occ=0.000000D+00 E= 3.083877D-02
MO Center= -1.0D+00, -8.0D-02, -8.2D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 3.972085 9 H s 14 -3.526639 1 C s
15 2.696997 1 C px 43 -2.062917 2 C s
159 -2.057471 6 C s 101 1.760353 4 C s
284 1.683648 13 H s 254 1.618201 10 H s
132 -1.539938 5 C py 74 1.481666 3 C py
Vector 42 Occ=0.000000D+00 E= 3.459212D-02
MO Center= 9.6D-01, 3.4D-02, -1.7D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.199265 4 C s 14 4.222563 1 C s
43 -4.112005 2 C s 159 -4.102941 6 C s
15 3.447560 1 C px 244 3.133255 9 H s
224 2.700392 8 Na pz 102 -2.662149 4 C px
72 -2.412894 3 C s 130 -2.360731 5 C s
Vector 43 Occ=0.000000D+00 E= 4.089689D-02
MO Center= -2.3D-01, -2.6D-03, 4.3D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.420350 4 C s 14 7.142868 1 C s
15 5.078352 1 C px 274 -3.977078 12 H s
264 -3.955827 11 H s 244 3.606587 9 H s
254 -3.055191 10 H s 284 -3.048320 13 H s
43 -2.949149 2 C s 159 -2.931158 6 C s
Vector 44 Occ=0.000000D+00 E= 5.191108D-02
MO Center= 1.7D-01, 1.1D-02, 2.2D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.623130 2 C s 159 -12.594085 6 C s
72 -9.077391 3 C s 130 9.053221 5 C s
264 -8.048848 11 H s 274 8.086700 12 H s
74 7.506329 3 C py 132 7.050124 5 C py
161 -5.970384 6 C py 45 -5.692035 2 C py
Vector 45 Occ=0.000000D+00 E= 6.329723D-02
MO Center= 2.2D-01, 5.9D-03, -1.6D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.469905 9 H s 130 -4.032870 5 C s
254 -4.034672 10 H s 284 -4.012813 13 H s
72 -3.962396 3 C s 14 3.829018 1 C s
15 3.648799 1 C px 209 2.995331 8 Na s
161 -2.824785 6 C py 45 2.759459 2 C py
Vector 46 Occ=0.000000D+00 E= 6.835360D-02
MO Center= 1.7D-02, -8.0D-03, -9.7D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.237567 4 C s 264 3.888771 11 H s
274 3.889754 12 H s 209 -3.690962 8 Na s
254 -3.706221 10 H s 284 -3.684409 13 H s
244 3.625111 9 H s 161 -2.394985 6 C py
45 2.264736 2 C py 15 2.162047 1 C px
Vector 47 Occ=0.000000D+00 E= 7.576256D-02
MO Center= 9.8D-01, 4.2D-02, -8.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.978838 4 C s 14 8.738471 1 C s
159 -5.740042 6 C s 43 -5.706506 2 C s
72 -4.270970 3 C s 130 -4.144983 5 C s
102 -4.097953 4 C px 161 -2.548036 6 C py
45 2.462674 2 C py 222 -2.343281 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.334178D-02
MO Center= 1.6D+00, 6.0D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.199717 3 C s 130 4.158384 5 C s
43 3.982200 2 C s 159 -3.927818 6 C s
223 -2.663303 8 Na py 220 1.665241 8 Na py
161 -1.597660 6 C py 45 -1.544760 2 C py
103 1.359096 4 C py 227 1.241468 8 Na py
Vector 49 Occ=0.000000D+00 E= 9.186362D-02
MO Center= 4.8D-01, 1.8D-02, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.986893 1 C s 102 -4.095629 4 C px
72 -3.376933 3 C s 130 -3.252955 5 C s
15 2.485665 1 C px 131 2.396862 5 C px
73 2.263879 3 C px 104 2.048207 4 C pz
244 1.829204 9 H s 75 -1.751663 3 C pz
Vector 50 Occ=0.000000D+00 E= 9.916190D-02
MO Center= -6.5D-01, -2.6D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.720828 4 C py 72 6.454977 3 C s
130 -6.436967 5 C s 43 4.918087 2 C s
159 -4.633048 6 C s 73 3.267240 3 C px
131 -3.019945 5 C px 44 1.448271 2 C px
160 -1.378951 6 C px 132 -1.063313 5 C py
Vector 51 Occ=0.000000D+00 E= 1.008036D-01
MO Center= 1.3D+00, 6.0D-02, -8.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.410945 4 C s 159 -5.188918 6 C s
43 -5.009797 2 C s 131 -2.518842 5 C px
73 -2.465318 3 C px 221 -2.172902 8 Na pz
208 -2.130779 8 Na s 104 -2.081337 4 C pz
14 2.021887 1 C s 133 1.997821 5 C pz
Vector 52 Occ=0.000000D+00 E= 1.080730D-01
MO Center= -5.0D-01, -4.2D-02, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.043801 4 C s 159 -4.397876 6 C s
43 -4.246578 2 C s 209 4.036659 8 Na s
264 -2.293075 11 H s 274 -2.292443 12 H s
14 2.147700 1 C s 102 -2.093835 4 C px
224 1.702637 8 Na pz 132 -1.529185 5 C py
Vector 53 Occ=0.000000D+00 E= 1.147801D-01
MO Center= 2.6D-01, 9.5D-03, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.372531 1 C s 101 30.125168 4 C s
72 -14.352117 3 C s 130 -14.237861 5 C s
159 -13.464250 6 C s 43 -13.386032 2 C s
102 -10.333351 4 C px 15 10.249677 1 C px
161 -6.629716 6 C py 45 6.518007 2 C py
Vector 54 Occ=0.000000D+00 E= 1.219124D-01
MO Center= -1.3D+00, -6.5D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.899097 6 C s 43 11.790915 2 C s
72 -8.838795 3 C s 130 8.703723 5 C s
44 5.493504 2 C px 160 -5.185695 6 C px
131 -4.071538 5 C px 73 3.799885 3 C px
103 -3.702274 4 C py 284 -3.640483 13 H s
Vector 55 Occ=0.000000D+00 E= 1.338914D-01
MO Center= -2.4D+00, -1.3D-01, 6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.172347 4 C s 43 -17.015139 2 C s
159 -16.907365 6 C s 15 12.838844 1 C px
244 10.735712 9 H s 14 9.001520 1 C s
132 -8.215534 5 C py 74 7.714663 3 C py
130 -5.346534 5 C s 72 -5.068123 3 C s
Vector 56 Occ=0.000000D+00 E= 1.361193D-01
MO Center= -1.3D+00, -7.4D-02, 6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.245706 3 C s 130 -41.307368 5 C s
43 -19.176666 2 C s 159 19.101626 6 C s
103 -14.089378 4 C py 161 11.959848 6 C py
45 11.266399 2 C py 132 -9.736310 5 C py
74 -9.662485 3 C py 254 -9.192194 10 H s
Vector 57 Occ=0.000000D+00 E= 1.425625D-01
MO Center= -3.6D-01, -5.4D-02, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.770012 6 C s 43 11.475806 2 C s
72 -10.164275 3 C s 130 10.135790 5 C s
74 7.096387 3 C py 132 6.797287 5 C py
274 6.122402 12 H s 264 -5.926977 11 H s
16 -5.819601 1 C py 131 -3.692616 5 C px
Vector 58 Occ=0.000000D+00 E= 1.440731D-01
MO Center= 8.3D-01, 9.1D-02, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.680694 4 C s 43 -8.484358 2 C s
159 -7.575947 6 C s 104 -7.525255 4 C pz
131 -5.835828 5 C px 73 -5.647863 3 C px
264 5.057741 11 H s 274 4.772723 12 H s
75 4.406002 3 C pz 133 4.389699 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.472066D-01
MO Center= -1.4D+00, -7.4D-02, 2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.276713 1 C s 101 6.742171 4 C s
254 -4.387937 10 H s 284 -4.341505 13 H s
45 4.200922 2 C py 161 -4.022659 6 C py
17 2.607888 1 C pz 130 -2.197954 5 C s
188 -2.101408 7 O s 46 -2.017994 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.504932D-01
MO Center= -1.2D+00, -7.7D-02, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.858016 4 C s 14 19.101037 1 C s
43 -9.094249 2 C s 159 -8.525557 6 C s
130 -7.671274 5 C s 72 -6.953709 3 C s
15 5.161432 1 C px 45 4.659934 2 C py
161 -4.518216 6 C py 17 -4.063365 1 C pz
Vector 61 Occ=0.000000D+00 E= 1.521740D-01
MO Center= -2.9D-01, -2.3D-03, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.390929 3 C s 130 -28.324574 5 C s
159 24.346626 6 C s 43 -24.044340 2 C s
103 -15.829726 4 C py 16 10.317346 1 C py
132 -7.469542 5 C py 74 -7.163646 3 C py
45 5.267047 2 C py 161 5.010334 6 C py
Vector 62 Occ=0.000000D+00 E= 1.568656D-01
MO Center= -5.6D-01, -1.4D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.671258 1 C px 14 7.738835 1 C s
101 6.998794 4 C s 131 6.011166 5 C px
244 5.514723 9 H s 274 -4.974419 12 H s
102 -4.781963 4 C px 73 4.577695 3 C px
44 -4.100135 2 C px 132 -3.954211 5 C py
Vector 63 Occ=0.000000D+00 E= 1.574117D-01
MO Center= 2.3D-01, 1.3D-01, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -33.461656 6 C s 43 33.131189 2 C s
72 -17.595174 3 C s 130 17.223686 5 C s
74 13.864340 3 C py 161 -13.049732 6 C py
132 12.598482 5 C py 45 -12.461158 2 C py
264 -11.051243 11 H s 274 10.617377 12 H s
Vector 64 Occ=0.000000D+00 E= 1.692066D-01
MO Center= 3.3D-01, 2.7D-02, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.273273 4 C s 102 5.975959 4 C px
209 -4.053176 8 Na s 221 -3.637736 8 Na pz
14 3.263734 1 C s 43 -3.270903 2 C s
159 -3.161149 6 C s 208 -2.968972 8 Na s
73 -2.899776 3 C px 131 -2.560460 5 C px
Vector 65 Occ=0.000000D+00 E= 1.734442D-01
MO Center= -2.0D-01, 2.9D-03, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 19.588669 4 C py 131 12.335690 5 C px
73 -12.100358 3 C px 72 -7.670017 3 C s
16 -7.388452 1 C py 130 7.401177 5 C s
44 -6.242018 2 C px 160 5.999749 6 C px
43 -5.683634 2 C s 159 5.404456 6 C s
Vector 66 Occ=0.000000D+00 E= 1.803166D-01
MO Center= -1.4D+00, -8.0D-02, 6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.108762 1 C px 14 9.180649 1 C s
244 8.916779 9 H s 161 -8.715897 6 C py
254 -8.639893 10 H s 284 -8.649451 13 H s
45 8.346934 2 C py 130 -7.834514 5 C s
72 -7.665905 3 C s 274 6.991257 12 H s
Vector 67 Occ=0.000000D+00 E= 1.953631D-01
MO Center= -5.4D-01, -4.0D-02, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.119423 1 C s 72 -31.198242 3 C s
130 -30.373978 5 C s 101 -24.854508 4 C s
160 17.008879 6 C px 44 15.756716 2 C px
73 14.382681 3 C px 131 14.111682 5 C px
159 12.698768 6 C s 43 12.194677 2 C s
Vector 68 Occ=0.000000D+00 E= 1.995003D-01
MO Center= -6.0D-01, -2.9D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -56.182580 5 C s 72 55.541050 3 C s
103 -34.148005 4 C py 43 18.274847 2 C s
159 -18.063111 6 C s 132 -16.975734 5 C py
73 16.356088 3 C px 74 -15.412421 3 C py
16 -14.398692 1 C py 131 -14.230652 5 C px
Vector 69 Occ=0.000000D+00 E= 2.055615D-01
MO Center= 8.4D-01, 2.9D-02, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.771889 1 C s 72 -13.816975 3 C s
130 -13.490937 5 C s 160 10.967347 6 C px
73 10.894133 3 C px 131 10.874824 5 C px
44 9.760421 2 C px 45 9.159632 2 C py
159 8.126688 6 C s 161 -8.005457 6 C py
Vector 70 Occ=0.000000D+00 E= 2.134688D-01
MO Center= -6.8D-01, -3.1D-02, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.419333 4 C s 14 -22.742033 1 C s
43 -13.679880 2 C s 72 13.102209 3 C s
130 13.024936 5 C s 73 -11.587054 3 C px
159 -11.155130 6 C s 131 -10.260221 5 C px
160 -9.598884 6 C px 44 -9.280335 2 C px
Vector 71 Occ=0.000000D+00 E= 2.153253D-01
MO Center= 1.9D-01, 1.6D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 65.178719 2 C s 159 -64.954308 6 C s
103 -39.037560 4 C py 73 28.754679 3 C px
131 -27.781412 5 C px 44 10.761330 2 C px
160 -10.410181 6 C px 132 -9.507031 5 C py
74 -6.443554 3 C py 16 -5.804050 1 C py
Vector 72 Occ=0.000000D+00 E= 2.285691D-01
MO Center= -1.9D-01, -5.9D-03, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 63.444775 1 C s 101 55.755255 4 C s
72 -33.495487 3 C s 130 -32.012993 5 C s
159 -29.727723 6 C s 43 -28.775193 2 C s
15 15.659457 1 C px 102 -14.370319 4 C px
45 9.203404 2 C py 161 -9.120560 6 C py
Vector 73 Occ=0.000000D+00 E= 2.374556D-01
MO Center= -1.5D-01, -4.5D-03, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 96.834070 4 C s 43 -45.202447 2 C s
159 -44.940092 6 C s 14 31.130833 1 C s
132 -15.961507 5 C py 74 14.371727 3 C py
102 -14.379460 4 C px 44 -12.958322 2 C px
73 -12.938882 3 C px 160 -12.708643 6 C px
Vector 74 Occ=0.000000D+00 E= 2.553709D-01
MO Center= 7.9D-01, 4.0D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.413931 5 C s 72 49.942735 3 C s
159 38.807629 6 C s 43 -38.307106 2 C s
103 -36.019497 4 C py 16 27.870165 1 C py
132 -23.732284 5 C py 45 22.519157 2 C py
74 -21.894151 3 C py 161 20.605120 6 C py
Vector 75 Occ=0.000000D+00 E= 2.595335D-01
MO Center= 1.2D+00, 5.2D-02, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.988776 4 C s 43 -8.921658 2 C s
159 -8.559467 6 C s 131 -7.685157 5 C px
73 -7.453404 3 C px 14 -7.237261 1 C s
102 6.854781 4 C px 161 5.245039 6 C py
45 -5.028655 2 C py 132 -4.245110 5 C py
Vector 76 Occ=0.000000D+00 E= 2.649317D-01
MO Center= -1.2D+00, -6.1D-02, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 91.454991 1 C py 160 -86.072613 6 C px
44 81.225498 2 C px 73 78.606954 3 C px
131 -74.408211 5 C px 103 -72.614710 4 C py
72 -50.623585 3 C s 130 50.693210 5 C s
45 48.141551 2 C py 132 -40.950006 5 C py
Vector 77 Occ=0.000000D+00 E= 2.780515D-01
MO Center= 1.6D-01, 7.8D-03, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -31.209116 4 C s 14 29.981741 1 C s
43 19.228907 2 C s 159 19.306154 6 C s
131 13.899553 5 C px 73 13.519001 3 C px
72 -12.708801 3 C s 130 -12.531044 5 C s
160 10.534979 6 C px 44 8.815007 2 C px
Vector 78 Occ=0.000000D+00 E= 2.850611D-01
MO Center= 1.4D+00, 6.7D-02, -1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.389590 4 C s 159 -10.464334 6 C s
43 -9.900140 2 C s 73 -6.916972 3 C px
131 -6.157848 5 C px 97 -5.385912 4 C s
221 4.201138 8 Na pz 209 4.095012 8 Na s
75 3.611683 3 C pz 104 -3.519458 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.924332D-01
MO Center= -3.6D-01, 9.2D-03, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.794201 4 C s 159 -15.108511 6 C s
15 13.130235 1 C px 43 -12.847208 2 C s
132 -12.868857 5 C py 74 10.212961 3 C py
160 -9.959032 6 C px 44 -8.152750 2 C px
244 7.404955 9 H s 264 -5.424390 11 H s
Vector 80 Occ=0.000000D+00 E= 2.936984D-01
MO Center= 9.2D-02, -4.9D-02, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 26.045939 4 C py 73 -23.961934 3 C px
130 23.824472 5 C s 72 -22.923437 3 C s
131 22.617574 5 C px 43 -17.386748 2 C s
159 15.455899 6 C s 45 -12.603950 2 C py
161 -11.187445 6 C py 132 8.818388 5 C py
Vector 81 Occ=0.000000D+00 E= 3.035589D-01
MO Center= -4.8D-01, -6.2D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.775939 1 C s 43 -22.991932 2 C s
130 -22.510131 5 C s 101 21.573807 4 C s
45 14.152453 2 C py 16 11.378291 1 C py
132 -10.280427 5 C py 103 -7.883082 4 C py
159 7.907871 6 C s 74 -7.724452 3 C py
Vector 82 Occ=0.000000D+00 E= 3.040894D-01
MO Center= -3.1D-02, 3.6D-02, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.690681 6 C s 43 -38.133099 2 C s
72 38.089876 3 C s 130 -31.022990 5 C s
16 29.052996 1 C py 74 -24.321406 3 C py
132 -24.304678 5 C py 103 -21.313801 4 C py
161 20.062559 6 C py 160 -17.690339 6 C px
Vector 83 Occ=0.000000D+00 E= 3.191562D-01
MO Center= -3.3D-01, -4.0D-03, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.418064 1 C s 130 -11.346651 5 C s
72 -10.810471 3 C s 161 -10.661665 6 C py
45 10.398275 2 C py 101 10.371061 4 C s
15 9.608510 1 C px 254 -7.621639 10 H s
284 -7.588647 13 H s 264 6.556761 11 H s
Vector 84 Occ=0.000000D+00 E= 3.219983D-01
MO Center= -1.3D+00, -8.0D-02, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.875862 2 C s 159 -31.755016 6 C s
44 26.226526 2 C px 72 -25.705365 3 C s
130 25.616352 5 C s 160 -25.380149 6 C px
73 23.751924 3 C px 131 -23.807530 5 C px
103 -19.033041 4 C py 16 17.451578 1 C py
Vector 85 Occ=0.000000D+00 E= 3.409625D-01
MO Center= 6.7D-01, 3.4D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.063536 4 C s 15 10.888852 1 C px
159 -9.530213 6 C s 43 -9.165285 2 C s
160 -7.930569 6 C px 44 -7.332187 2 C px
244 6.948300 9 H s 14 -6.285167 1 C s
131 -4.469682 5 C px 73 -4.270113 3 C px
Vector 86 Occ=0.000000D+00 E= 3.564152D-01
MO Center= -3.0D-01, -1.1D-02, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.285065 1 C s 72 -29.664748 3 C s
130 -29.275259 5 C s 15 21.150716 1 C px
101 19.615484 4 C s 131 14.872542 5 C px
73 14.148336 3 C px 102 -12.793297 4 C px
45 11.728908 2 C py 161 -11.124943 6 C py
Vector 87 Occ=0.000000D+00 E= 3.597710D-01
MO Center= 1.3D+00, 7.9D-02, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 25.419736 4 C py 130 22.141285 5 C s
72 -21.230749 3 C s 159 13.811776 6 C s
73 -13.577925 3 C px 43 -13.332970 2 C s
131 13.370049 5 C px 68 -5.775910 3 C s
126 5.710638 5 C s 264 5.246425 11 H s
Vector 88 Occ=0.000000D+00 E= 3.751470D-01
MO Center= -4.3D-01, -2.6D-02, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.300106 3 C s 130 -44.394369 5 C s
43 -24.371586 2 C s 159 24.235085 6 C s
132 -22.983021 5 C py 74 -22.756191 3 C py
103 -17.788484 4 C py 45 15.433705 2 C py
161 15.354016 6 C py 264 8.730365 11 H s
Vector 89 Occ=0.000000D+00 E= 3.817038D-01
MO Center= 1.7D+00, 9.3D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.885642 4 C s 14 -16.667320 1 C s
43 -11.391587 2 C s 159 -11.248658 6 C s
130 10.608084 5 C s 72 10.412283 3 C s
73 -8.881360 3 C px 131 -7.964378 5 C px
102 7.638859 4 C px 160 -7.159816 6 C px
Vector 90 Occ=0.000000D+00 E= 3.995014D-01
MO Center= 1.2D-01, -1.2D-02, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.072071 6 C s 43 16.080710 2 C s
45 -13.253984 2 C py 161 -13.175043 6 C py
16 -8.674860 1 C py 284 -5.289546 13 H s
254 5.191059 10 H s 132 4.660631 5 C py
74 4.616211 3 C py 155 3.124135 6 C s
Vector 91 Occ=0.000000D+00 E= 4.060204D-01
MO Center= 1.1D+00, 7.7D-02, 2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.066532 4 C s 14 34.936562 1 C s
43 -21.464621 2 C s 159 -21.247818 6 C s
72 -15.901147 3 C s 130 -15.480444 5 C s
188 -10.254879 7 O s 15 8.859173 1 C px
45 8.167443 2 C py 161 -8.144791 6 C py
Vector 92 Occ=0.000000D+00 E= 4.149692D-01
MO Center= 4.4D-01, -1.3D-02, -6.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.368583 4 C s 159 -21.204154 6 C s
43 -18.301855 2 C s 14 9.722970 1 C s
72 -8.596128 3 C s 74 6.887063 3 C py
15 6.732890 1 C px 160 -5.997674 6 C px
73 -5.465422 3 C px 132 -5.451822 5 C py
Vector 93 Occ=0.000000D+00 E= 4.198841D-01
MO Center= 1.2D+00, 8.0D-02, -5.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -49.995000 5 C s 72 48.958039 3 C s
43 -19.003134 2 C s 103 -18.777981 4 C py
159 15.126644 6 C s 132 -11.815587 5 C py
74 -10.888207 3 C py 44 -6.807789 2 C px
160 5.406413 6 C px 274 -4.758468 12 H s
Vector 94 Occ=0.000000D+00 E= 4.339645D-01
MO Center= 4.1D-01, 2.6D-02, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.618364 1 C s 101 10.109386 4 C s
72 -9.698071 3 C s 130 -8.858013 5 C s
102 -8.028426 4 C px 45 7.377343 2 C py
161 -7.349665 6 C py 73 6.956797 3 C px
131 6.903538 5 C px 10 5.881142 1 C s
Vector 95 Occ=0.000000D+00 E= 4.488715D-01
MO Center= -2.8D-01, -9.3D-03, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.191324 4 C s 14 29.578611 1 C s
43 -13.463301 2 C s 159 -13.391312 6 C s
102 -12.398153 4 C px 72 -11.590674 3 C s
130 -11.626892 5 C s 15 9.327810 1 C px
161 -8.186595 6 C py 45 7.666929 2 C py
Vector 96 Occ=0.000000D+00 E= 4.682738D-01
MO Center= -5.8D-01, -2.8D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.067017 3 C s 39 4.992894 2 C s
126 -5.012412 5 C s 155 -5.001116 6 C s
159 4.110942 6 C s 43 -3.995621 2 C s
103 -3.818037 4 C py 35 -2.019171 2 C s
151 2.022765 6 C s 64 -1.980806 3 C s
Vector 97 Occ=0.000000D+00 E= 4.873273D-01
MO Center= -4.4D-01, -2.8D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.013859 4 C s 10 -5.758894 1 C s
188 -4.924094 7 O s 39 -3.712137 2 C s
155 -3.720673 6 C s 104 -3.253945 4 C pz
221 -3.056871 8 Na pz 15 -3.037624 1 C px
244 -2.781075 9 H s 97 2.572139 4 C s
Vector 98 Occ=0.000000D+00 E= 4.965971D-01
MO Center= -4.0D-01, -2.1D-02, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.155597 4 C s 159 -12.789425 6 C s
43 -12.359622 2 C s 97 -9.143333 4 C s
15 5.541349 1 C px 131 -4.903492 5 C px
160 -4.622870 6 C px 44 -4.253679 2 C px
102 -4.179896 4 C px 73 -4.119224 3 C px
Vector 99 Occ=0.000000D+00 E= 4.994623D-01
MO Center= -1.2D+00, -6.3D-02, 5.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 20.201838 4 C py 72 -13.622516 3 C s
130 13.532313 5 C s 73 -12.556389 3 C px
131 11.177665 5 C px 132 10.045784 5 C py
43 -8.740356 2 C s 74 8.777527 3 C py
159 7.820429 6 C s 45 -6.428300 2 C py
Vector 100 Occ=0.000000D+00 E= 5.133160D-01
MO Center= -5.1D-01, -2.6D-02, 4.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.276527 1 C s 72 -8.502760 3 C s
130 -8.305005 5 C s 101 4.442587 4 C s
10 -4.283380 1 C s 159 -3.970803 6 C s
43 -3.716510 2 C s 68 3.178132 3 C s
126 3.142349 5 C s 263 2.924067 11 H s
center of mass
--------------
x = 0.18387333 y = 0.00856355 z = -0.08420434
moments of inertia (a.u.)
------------------
715.674682264712 -27.521786840353 393.781506285559
-27.521786840353 1277.853370815568 19.365205275527
393.781506285559 19.365205275527 1192.834688502849
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.336977 -1.607761 -1.607761 3.552499
1 0 1 0 -0.018288 -0.082638 -0.082638 0.146988
1 0 0 1 -3.086023 -1.418751 -1.418751 -0.248520
2 2 0 0 -37.579458 -253.002266 -253.002266 468.425075
2 1 1 0 -0.348893 -6.959551 -6.959551 13.570210
2 1 0 1 -10.041997 95.505022 95.505022 -201.052042
2 0 2 0 -33.685710 -111.947355 -111.947355 190.209000
2 0 1 1 -0.428461 4.871184 4.871184 -10.170830
2 0 0 2 -23.777587 -110.425063 -110.425063 197.072540
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.985297 -0.211749 1.335359 -0.001178 -0.000055 0.001132
2 C -2.776387 2.119505 1.124735 0.000365 -0.000368 0.000195
3 C -0.182298 2.285646 0.751389 0.001734 0.001237 -0.002778
4 C 1.362571 0.084439 0.599814 -0.001179 -0.000080 0.002614
5 C 0.073940 -2.274007 0.779590 0.001850 -0.001063 -0.002745
6 C -2.522966 -2.395160 1.153097 0.000329 0.000399 0.000195
7 O 3.785364 0.217500 0.114526 0.000888 0.000031 -0.000990
8 Na 2.984973 0.121789 -3.748568 -0.000864 0.000001 0.001612
9 H -6.003511 -0.323269 1.629235 -0.000138 -0.000009 -0.000003
10 H -3.873168 3.842399 1.254760 0.000275 -0.000344 -0.000370
11 H 0.729037 4.115272 0.681191 -0.001145 -0.000326 0.000749
12 H 1.184822 -3.990781 0.733969 -0.001172 0.000208 0.000751
13 H -3.419679 -4.228356 1.306463 0.000235 0.000367 -0.000362
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 178.63 |
----------------------------------------
| WALL | 0.15 | 178.89 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -469.29966833 -2.3D-04 0.00097 0.00033 0.02374 0.11566 7402.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39412 0.00005
2 Stretch 1 6 1.39395 0.00006
3 Stretch 1 9 1.08087 0.00014
4 Stretch 2 3 1.38966 0.00011
5 Stretch 2 10 1.08297 -0.00046
6 Stretch 3 4 1.42534 0.00003
7 Stretch 3 11 1.08229 -0.00083
8 Stretch 4 5 1.42536 0.00004
9 Stretch 4 7 1.30945 0.00053
10 Stretch 4 8 2.45609 -0.00097
11 Stretch 5 6 1.38984 0.00011
12 Stretch 5 12 1.08235 -0.00083
13 Stretch 6 13 1.08297 -0.00046
14 Stretch 7 8 2.08829 -0.00066
15 Bend 1 2 3 121.37501 0.00037
16 Bend 1 2 10 119.60133 -0.00014
17 Bend 1 6 5 121.36597 0.00037
18 Bend 1 6 13 119.60722 -0.00014
19 Bend 2 1 6 118.24207 -0.00042
20 Bend 2 1 9 120.87907 0.00021
21 Bend 2 3 4 121.52474 -0.00028
22 Bend 2 3 11 120.10837 -0.00038
23 Bend 3 2 10 119.02365 -0.00024
24 Bend 3 4 5 115.93865 0.00024
25 Bend 3 4 7 121.91518 -0.00014
26 Bend 3 4 8 104.27850 -0.00029
27 Bend 4 3 11 118.26671 0.00065
28 Bend 4 5 6 121.52829 -0.00028
29 Bend 4 5 12 118.26858 0.00065
30 Bend 4 7 8 89.54700 -0.00062
31 Bend 4 8 7 32.21695 0.00050
32 Bend 5 4 7 121.91032 -0.00013
33 Bend 5 4 8 103.69829 -0.00027
34 Bend 5 6 13 119.02678 -0.00023
35 Bend 6 1 9 120.87878 0.00021
36 Bend 6 5 12 120.09769 -0.00038
37 Bend 7 4 8 58.23605 0.00012
38 Torsion 1 2 3 4 -0.82445 -0.00010
39 Torsion 1 2 3 11 -177.12181 0.00010
40 Torsion 1 6 5 4 0.84504 0.00011
41 Torsion 1 6 5 12 177.04660 -0.00010
42 Torsion 2 1 6 5 0.20522 0.00019
43 Torsion 2 1 6 13 -179.86070 0.00022
44 Torsion 2 3 4 5 1.77246 0.00039
45 Torsion 2 3 4 7 176.29168 -0.00002
46 Torsion 2 3 4 8 115.07091 -0.00000
47 Torsion 3 2 1 6 -0.21541 -0.00019
48 Torsion 3 2 1 9 179.88033 0.00002
49 Torsion 3 4 5 6 -1.78262 -0.00039
50 Torsion 3 4 5 12 -178.05141 -0.00015
51 Torsion 3 4 7 8 -87.48537 0.00022
52 Torsion 3 4 8 7 118.94960 -0.00001
53 Torsion 4 3 2 10 179.13365 -0.00007
54 Torsion 4 5 6 13 -179.08942 0.00007
55 Torsion 5 4 3 11 178.13580 0.00015
56 Torsion 5 4 7 8 86.70744 -0.00019
57 Torsion 5 4 8 7 -119.27457 0.00001
58 Torsion 5 6 1 9 -179.89053 -0.00002
59 Torsion 6 1 2 10 179.82672 -0.00023
60 Torsion 6 5 4 7 -176.30213 0.00002
61 Torsion 6 5 4 8 -115.41404 0.00002
62 Torsion 7 4 3 11 -7.34498 -0.00026
63 Torsion 7 4 5 12 7.42908 0.00026
64 Torsion 8 4 3 11 -68.56576 -0.00024
65 Torsion 8 4 5 12 68.31717 0.00026
66 Torsion 9 1 2 10 -0.07754 -0.00001
67 Torsion 9 1 6 13 0.04356 0.00001
68 Torsion 10 2 3 11 2.83630 0.00014
69 Torsion 12 5 6 13 -2.88785 -0.00013
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.61492E-07
Largest S eigenvalue : 8.61492E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.61D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 7376.0
Time prior to 1st pass: 7376.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2996984164 -8.19D+02 3.54D-04 2.80D-04 7444.3
d= 0,ls=0.0,diis 2 -469.2997419538 -4.35D-05 6.90D-05 2.21D-05 7512.6
d= 0,ls=0.0,diis 3 -469.2997382128 3.74D-06 3.76D-05 6.94D-05 7580.9
d= 0,ls=0.0,diis 4 -469.2997446753 -6.46D-06 6.42D-06 1.28D-06 7649.1
d= 0,ls=0.0,diis 5 -469.2997448130 -1.38D-07 3.07D-06 9.74D-08 7717.4
Total DFT energy = -469.299744812976
One electron energy = -1339.609396109430
Coulomb energy = 578.063681267171
Exchange-Corr. energy = -57.619782556336
Nuclear repulsion energy = 349.865752585620
Numeric. integr. density = 60.000035108751
Total iterative time = 341.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247696D+00
MO Center= 1.6D+00, 6.5D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658669 8 Na s 207 0.455137 8 Na s
205 -0.276361 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184869D+00
MO Center= 1.6D+00, 6.5D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.522738 8 Na px 210 0.390305 8 Na px
215 -0.356543 8 Na pz 212 -0.266850 8 Na pz
101 0.213072 4 C s
Vector 11 Occ=2.000000D+00 E=-1.184484D+00
MO Center= 1.6D+00, 6.5D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633850 8 Na py 211 0.473111 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182585D+00
MO Center= 1.6D+00, 6.6D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.519089 8 Na pz 212 0.388881 8 Na pz
213 0.358037 8 Na px 210 0.267584 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.476597D-01
MO Center= 1.6D+00, 9.0D-02, 1.1D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.458884 7 O s 184 0.369139 7 O s
93 0.208453 4 C s 176 -0.159664 7 O s
Vector 14 Occ=2.000000D+00 E=-8.157989D-01
MO Center= -9.2D-01, -4.7D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238278 2 C s 151 0.238424 6 C s
6 0.233445 1 C s 64 0.174863 3 C s
122 0.174918 5 C s
Vector 15 Occ=2.000000D+00 E=-7.205156D-01
MO Center= -7.3D-01, -3.5D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256531 2 C s 151 -0.256355 6 C s
64 0.242052 3 C s 122 -0.241967 5 C s
Vector 16 Occ=2.000000D+00 E=-6.927629D-01
MO Center= -6.9D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294390 1 C s 93 -0.224486 4 C s
64 -0.185603 3 C s 122 -0.185525 5 C s
180 0.164312 7 O s 184 0.164506 7 O s
Vector 17 Occ=2.000000D+00 E=-5.803630D-01
MO Center= -6.2D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.231897 3 C s 130 -0.231814 5 C s
35 0.203446 2 C s 151 -0.203501 6 C s
64 -0.197199 3 C s 122 0.196988 5 C s
103 -0.160959 4 C py
Vector 18 Occ=2.000000D+00 E=-5.585231D-01
MO Center= -7.1D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246187 4 C s 6 0.208814 1 C s
Vector 19 Occ=2.000000D+00 E=-4.832324D-01
MO Center= -1.1D+00, -5.5D-02, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.170319 1 C px 242 -0.152294 9 H s
Vector 20 Occ=2.000000D+00 E=-4.334769D-01
MO Center= -5.6D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.201080 3 C s 130 -0.200943 5 C s
95 -0.185073 4 C py 103 -0.176225 4 C py
8 -0.170167 1 C py 152 -0.167584 6 C px
36 0.159715 2 C px 65 -0.157518 3 C px
Vector 21 Occ=2.000000D+00 E=-4.285129D-01
MO Center= -5.5D-01, -2.6D-02, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.196415 4 C s
Vector 22 Occ=2.000000D+00 E=-3.951276D-01
MO Center= -7.7D-01, -3.7D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154702 6 C py
Vector 23 Occ=2.000000D+00 E=-3.823772D-01
MO Center= 3.0D-01, 2.1D-02, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.222882 7 O px 94 -0.200657 4 C px
14 -0.189636 1 C s 184 0.188664 7 O s
7 -0.170363 1 C px 185 0.170391 7 O px
177 0.157390 7 O px
Vector 24 Occ=2.000000D+00 E=-3.690573D-01
MO Center= 3.1D-01, 2.1D-02, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.223552 4 C s 96 0.214763 4 C pz
183 0.164247 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.332366D-01
MO Center= -5.4D-01, -2.5D-02, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.178738 7 O px 7 0.155571 1 C px
152 -0.153509 6 C px 36 -0.152048 2 C px
Vector 26 Occ=2.000000D+00 E=-3.256216D-01
MO Center= -5.8D-01, -2.5D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.219680 3 C s 130 -0.219412 5 C s
8 0.179264 1 C py 103 -0.173352 4 C py
37 -0.155263 2 C py 153 -0.151099 6 C py
Vector 27 Occ=2.000000D+00 E=-2.968258D-01
MO Center= -2.8D-01, -1.2D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.221658 7 O pz 187 0.209150 7 O pz
9 -0.191269 1 C pz 179 0.153378 7 O pz
38 -0.152096 2 C pz 154 -0.152226 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.342340D-01
MO Center= -7.0D-01, -3.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196765 2 C pz 154 -0.196531 6 C pz
67 0.195215 3 C pz 125 -0.195116 5 C pz
71 0.174423 3 C pz 129 -0.174942 5 C pz
42 0.160554 2 C pz 158 -0.160167 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.135727D-01
MO Center= 1.6D+00, 9.2D-02, 1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.508797 3 C s 130 -0.508631 5 C s
186 -0.388700 7 O py 182 -0.384606 7 O py
103 -0.355476 4 C py 178 -0.269640 7 O py
99 0.183115 4 C py 73 0.178514 3 C px
131 -0.166495 5 C px
Vector 30 Occ=2.000000D+00 E=-1.773610D-01
MO Center= 1.1D-01, 1.0D-02, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.494367 4 C s 187 0.254944 7 O pz
183 0.247010 7 O pz 9 0.197368 1 C pz
13 0.192618 1 C pz 43 -0.181109 2 C s
159 -0.179930 6 C s 179 0.171565 7 O pz
67 -0.157627 3 C pz 125 -0.157444 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.005788D-02
MO Center= 1.6D+00, 5.4D-02, -3.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.142151 4 C s 208 -1.054218 8 Na s
43 -0.536376 2 C s 159 -0.530947 6 C s
209 -0.389455 8 Na s 73 -0.209508 3 C px
207 0.199349 8 Na s 104 -0.197037 4 C pz
131 -0.190549 5 C px 14 0.163659 1 C s
Vector 32 Occ=0.000000D+00 E=-9.752916D-03
MO Center= 1.2D+00, 4.3D-02, -1.9D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.589944 3 C s 130 -1.577910 5 C s
103 -1.081623 4 C py 264 -0.523273 11 H s
274 0.525723 12 H s 131 -0.458635 5 C px
73 0.439272 3 C px 223 0.424634 8 Na py
43 0.373961 2 C s 159 -0.360411 6 C s
Vector 33 Occ=0.000000D+00 E=-5.277759D-03
MO Center= -1.6D-01, -3.5D-02, -2.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.301613 4 C s 14 0.816155 1 C s
43 -0.659378 2 C s 159 -0.654520 6 C s
226 -0.586158 8 Na px 225 0.514314 8 Na s
274 -0.429576 12 H s 264 -0.426690 11 H s
102 -0.389750 4 C px 15 0.384624 1 C px
Vector 34 Occ=0.000000D+00 E= 1.994030D-03
MO Center= 2.3D+00, 1.7D-02, -4.9D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -1.331209 8 Na s 209 1.218463 8 Na s
101 -0.698486 4 C s 228 0.616696 8 Na pz
208 0.593848 8 Na s 43 0.406073 2 C s
159 0.329609 6 C s 221 0.322557 8 Na pz
244 -0.274481 9 H s 219 -0.270385 8 Na px
Vector 35 Occ=0.000000D+00 E= 5.463585D-03
MO Center= -1.3D-03, 2.7D-02, -4.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.802055 2 C s 159 -1.776437 6 C s
130 1.498760 5 C s 72 -1.457881 3 C s
227 0.752586 8 Na py 131 -0.586508 5 C px
74 0.582153 3 C py 161 -0.529639 6 C py
73 0.521593 3 C px 132 0.517131 5 C py
Vector 36 Occ=0.000000D+00 E= 6.607888D-03
MO Center= 9.9D-01, 8.1D-02, -1.2D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.077271 1 C s 72 -0.936239 3 C s
102 -0.898337 4 C px 228 0.898213 8 Na pz
130 -0.866371 5 C s 159 -0.795898 6 C s
15 0.748217 1 C px 244 0.751614 9 H s
43 -0.719322 2 C s 101 0.564868 4 C s
Vector 37 Occ=0.000000D+00 E= 1.866005D-02
MO Center= 2.0D+00, 9.1D-02, -1.3D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.037492 4 C s 222 -1.613677 8 Na px
226 1.466712 8 Na px 14 1.270438 1 C s
244 -1.106130 9 H s 159 -0.783018 6 C s
43 -0.758568 2 C s 15 -0.672709 1 C px
104 -0.651871 4 C pz 225 0.498071 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.191604D-02
MO Center= 9.1D-01, 1.8D-02, -1.4D+00, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.239897 3 C s 130 -3.231428 5 C s
103 -1.920900 4 C py 223 1.651501 8 Na py
227 -1.459982 8 Na py 161 0.884954 6 C py
45 0.865133 2 C py 73 0.804996 3 C px
132 -0.800074 5 C py 131 -0.745997 5 C px
Vector 39 Occ=0.000000D+00 E= 2.652593D-02
MO Center= -6.2D-02, -4.8D-03, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.384956 1 C s 102 -1.739391 4 C px
101 -1.718771 4 C s 224 1.368650 8 Na pz
244 -1.267447 9 H s 130 -1.209784 5 C s
72 -1.182471 3 C s 209 1.097543 8 Na s
104 1.055199 4 C pz 73 0.897750 3 C px
Vector 40 Occ=0.000000D+00 E= 3.035571D-02
MO Center= -8.0D-01, -4.7D-02, -3.9D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.892339 3 C s 130 -4.888160 5 C s
254 -4.420904 10 H s 284 4.416867 13 H s
161 3.043429 6 C py 45 2.780626 2 C py
44 -2.565554 2 C px 160 2.244294 6 C px
16 -1.599606 1 C py 274 1.470837 12 H s
Vector 41 Occ=0.000000D+00 E= 3.086240D-02
MO Center= -9.7D-01, -8.0D-02, -7.9D-01, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -3.808854 9 H s 14 3.581883 1 C s
15 -2.550105 1 C px 43 1.952244 2 C s
159 1.947755 6 C s 284 -1.705526 13 H s
254 -1.630243 10 H s 101 -1.508591 4 C s
132 1.476386 5 C py 74 -1.415219 3 C py
Vector 42 Occ=0.000000D+00 E= 3.455870D-02
MO Center= 9.1D-01, 3.1D-02, -1.6D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.231402 4 C s 43 -4.162163 2 C s
159 -4.149099 6 C s 14 4.109068 1 C s
15 3.538505 1 C px 244 3.267920 9 H s
224 2.649004 8 Na pz 102 -2.619346 4 C px
72 -2.353557 3 C s 130 -2.302839 5 C s
Vector 43 Occ=0.000000D+00 E= 4.102430D-02
MO Center= -2.1D-01, -1.3D-03, 4.4D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.346867 4 C s 14 7.107993 1 C s
15 5.080846 1 C px 274 -4.003548 12 H s
264 -3.980520 11 H s 244 3.622710 9 H s
254 -3.013385 10 H s 284 -3.005311 13 H s
43 -2.947789 2 C s 159 -2.930804 6 C s
Vector 44 Occ=0.000000D+00 E= 5.211998D-02
MO Center= 1.6D-01, 1.1D-02, 2.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.597420 2 C s 159 -12.569102 6 C s
72 -9.039224 3 C s 130 9.011240 5 C s
274 8.088596 12 H s 264 -8.047225 11 H s
74 7.505105 3 C py 132 7.050854 5 C py
161 -5.997572 6 C py 45 -5.717616 2 C py
Vector 45 Occ=0.000000D+00 E= 6.325503D-02
MO Center= 2.8D-01, 9.2D-03, -1.6D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.439041 9 H s 254 -3.969094 10 H s
130 -3.942994 5 C s 284 -3.945494 13 H s
72 -3.868421 3 C s 14 3.685108 1 C s
15 3.618656 1 C px 209 3.001948 8 Na s
161 -2.761398 6 C py 45 2.699446 2 C py
Vector 46 Occ=0.000000D+00 E= 6.832621D-02
MO Center= -2.1D-02, -9.3D-03, -9.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.161995 4 C s 264 3.885674 11 H s
274 3.884858 12 H s 254 -3.774521 10 H s
284 -3.749877 13 H s 244 3.691838 9 H s
209 -3.621775 8 Na s 161 -2.472404 6 C py
45 2.348568 2 C py 15 2.248448 1 C px
Vector 47 Occ=0.000000D+00 E= 7.614448D-02
MO Center= 1.0D+00, 4.2D-02, -9.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.948555 4 C s 14 9.119216 1 C s
159 -5.754843 6 C s 43 -5.712747 2 C s
72 -4.463188 3 C s 130 -4.321779 5 C s
102 -4.147025 4 C px 161 -2.624450 6 C py
45 2.539190 2 C py 222 -2.371711 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.322591D-02
MO Center= 1.7D+00, 6.1D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.971993 3 C s 130 3.917322 5 C s
43 3.832854 2 C s 159 -3.784056 6 C s
223 -2.660911 8 Na py 220 1.656871 8 Na py
161 -1.552338 6 C py 45 -1.492341 2 C py
103 1.280202 4 C py 227 1.242489 8 Na py
Vector 49 Occ=0.000000D+00 E= 9.184376D-02
MO Center= 4.9D-01, 1.8D-02, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.939898 1 C s 102 -4.124302 4 C px
72 -3.393123 3 C s 130 -3.246114 5 C s
131 2.477297 5 C px 15 2.380467 1 C px
73 2.346337 3 C px 104 2.092253 4 C pz
75 -1.771791 3 C pz 133 -1.770491 5 C pz
Vector 50 Occ=0.000000D+00 E= 9.910097D-02
MO Center= -6.3D-01, -2.4D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -6.872084 4 C py 72 6.558289 3 C s
130 -6.542273 5 C s 43 4.992174 2 C s
159 -4.694413 6 C s 73 3.372387 3 C px
131 -3.116023 5 C px 44 1.477476 2 C px
160 -1.404993 6 C px 132 -1.089127 5 C py
Vector 51 Occ=0.000000D+00 E= 1.007834D-01
MO Center= 1.3D+00, 6.1D-02, -8.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.361733 4 C s 159 -5.181039 6 C s
43 -4.992177 2 C s 131 -2.498995 5 C px
73 -2.436293 3 C px 221 -2.170210 8 Na pz
208 -2.137443 8 Na s 14 2.106348 1 C s
104 -2.017207 4 C pz 133 1.984493 5 C pz
Vector 52 Occ=0.000000D+00 E= 1.079955D-01
MO Center= -5.0D-01, -4.4D-02, -6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.399347 4 C s 159 -4.138101 6 C s
43 -3.973699 2 C s 209 3.972619 8 Na s
264 -2.258989 11 H s 274 -2.257865 12 H s
102 -1.899818 4 C px 224 1.651817 8 Na pz
14 1.559368 1 C s 208 -1.483981 8 Na s
Vector 53 Occ=0.000000D+00 E= 1.147714D-01
MO Center= 2.9D-01, 1.0D-02, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.250109 1 C s 101 29.761983 4 C s
72 -14.235657 3 C s 130 -14.106211 5 C s
159 -13.347653 6 C s 43 -13.263753 2 C s
102 -10.371522 4 C px 15 10.167743 1 C px
161 -6.617197 6 C py 45 6.507395 2 C py
Vector 54 Occ=0.000000D+00 E= 1.221247D-01
MO Center= -1.3D+00, -6.4D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.746046 6 C s 43 11.617910 2 C s
72 -8.435706 3 C s 130 8.281583 5 C s
44 5.542447 2 C px 160 -5.248309 6 C px
131 -4.162026 5 C px 103 -3.985781 4 C py
73 3.909237 3 C px 284 -3.615255 13 H s
Vector 55 Occ=0.000000D+00 E= 1.339536D-01
MO Center= -2.4D+00, -1.3D-01, 6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.545834 4 C s 43 -17.294574 2 C s
159 -17.161327 6 C s 15 12.825564 1 C px
244 10.721697 9 H s 14 9.059402 1 C s
132 -8.229614 5 C py 74 7.693270 3 C py
130 -5.385791 5 C s 72 -5.048150 3 C s
Vector 56 Occ=0.000000D+00 E= 1.362629D-01
MO Center= -1.3D+00, -7.3D-02, 6.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.843738 3 C s 130 -41.914711 5 C s
43 -19.340441 2 C s 159 19.264248 6 C s
103 -14.535858 4 C py 161 12.032272 6 C py
45 11.357364 2 C py 132 -9.901782 5 C py
74 -9.811167 3 C py 254 -9.163503 10 H s
Vector 57 Occ=0.000000D+00 E= 1.427080D-01
MO Center= -3.7D-01, -5.5D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.354051 6 C s 43 12.084828 2 C s
72 -11.008179 3 C s 130 11.001863 5 C s
74 7.233273 3 C py 132 6.944659 5 C py
274 6.164221 12 H s 16 -5.971799 1 C py
264 -5.963274 11 H s 103 3.873958 4 C py
Vector 58 Occ=0.000000D+00 E= 1.442884D-01
MO Center= 8.0D-01, 9.0D-02, 3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.725648 4 C s 43 -8.004881 2 C s
104 -7.428920 4 C pz 159 -7.076838 6 C s
131 -5.926147 5 C px 73 -5.683364 3 C px
264 5.212993 11 H s 274 4.931173 12 H s
75 4.423757 3 C pz 133 4.410062 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.473087D-01
MO Center= -1.4D+00, -7.2D-02, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.860239 1 C s 101 7.165361 4 C s
254 -4.486685 10 H s 284 -4.438225 13 H s
45 4.346873 2 C py 161 -4.162999 6 C py
17 2.422926 1 C pz 130 -2.346337 5 C s
188 -2.074180 7 O s 72 -1.951656 3 C s
Vector 60 Occ=0.000000D+00 E= 1.507893D-01
MO Center= -1.2D+00, -7.8D-02, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.656508 4 C s 14 18.737007 1 C s
43 -9.193231 2 C s 159 -8.590122 6 C s
130 -7.605018 5 C s 72 -6.852014 3 C s
15 5.220540 1 C px 45 4.534478 2 C py
161 -4.384969 6 C py 17 -4.121391 1 C pz
Vector 61 Occ=0.000000D+00 E= 1.524249D-01
MO Center= -3.1D-01, -3.0D-03, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.099885 3 C s 130 -27.026770 5 C s
159 22.606724 6 C s 43 -22.274028 2 C s
103 -16.000600 4 C py 16 10.125021 1 C py
132 -6.950112 5 C py 74 -6.577259 3 C py
45 4.967385 2 C py 161 4.685782 6 C py
Vector 62 Occ=0.000000D+00 E= 1.571088D-01
MO Center= -5.4D-01, -3.3D-01, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.587406 1 C px 14 8.111210 1 C s
101 7.196974 4 C s 131 6.658563 5 C px
43 -6.354224 2 C s 274 -5.759263 12 H s
244 5.480778 9 H s 132 -4.952196 5 C py
102 -4.772650 4 C px 130 -4.570054 5 C s
Vector 63 Occ=0.000000D+00 E= 1.573597D-01
MO Center= 2.3D-01, 3.2D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.071131 6 C s 43 33.423800 2 C s
72 -18.648301 3 C s 130 17.857271 5 C s
74 14.247783 3 C py 161 -13.257633 6 C py
132 12.406194 5 C py 45 -12.335387 2 C py
264 -11.365441 11 H s 274 10.224880 12 H s
Vector 64 Occ=0.000000D+00 E= 1.694242D-01
MO Center= 3.4D-01, 2.8D-02, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.450560 4 C s 102 6.086344 4 C px
209 -3.980170 8 Na s 221 -3.562597 8 Na pz
43 -3.412405 2 C s 159 -3.316040 6 C s
14 3.000832 1 C s 73 -3.015335 3 C px
208 -2.977485 8 Na s 131 -2.684141 5 C px
Vector 65 Occ=0.000000D+00 E= 1.736319D-01
MO Center= -2.0D-01, 4.5D-03, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 19.952079 4 C py 131 12.652250 5 C px
73 -12.431042 3 C px 72 -7.824805 3 C s
130 7.533481 5 C s 16 -7.364127 1 C py
43 -6.360799 2 C s 44 -6.386596 2 C px
160 6.128455 6 C px 159 6.054766 6 C s
Vector 66 Occ=0.000000D+00 E= 1.805899D-01
MO Center= -1.4D+00, -8.1D-02, 6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.110090 1 C px 14 9.427854 1 C s
244 8.902641 9 H s 161 -8.733090 6 C py
254 -8.612842 10 H s 284 -8.624635 13 H s
45 8.375013 2 C py 130 -7.958247 5 C s
72 -7.772683 3 C s 274 6.980133 12 H s
Vector 67 Occ=0.000000D+00 E= 1.946151D-01
MO Center= -4.8D-01, -3.8D-02, -6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.466086 1 C s 72 -30.416653 3 C s
130 -29.527210 5 C s 101 -23.984495 4 C s
160 16.443675 6 C px 44 15.250431 2 C px
73 13.724923 3 C px 131 13.490515 5 C px
159 12.185351 6 C s 43 11.694466 2 C s
Vector 68 Occ=0.000000D+00 E= 1.991833D-01
MO Center= -6.1D-01, -3.0D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -55.341848 5 C s 72 54.622497 3 C s
103 -33.783856 4 C py 43 17.892203 2 C s
159 -17.658959 6 C s 132 -16.957034 5 C py
73 16.337165 3 C px 74 -15.411967 3 C py
131 -14.175867 5 C px 16 -13.969828 1 C py
Vector 69 Occ=0.000000D+00 E= 2.051143D-01
MO Center= 7.8D-01, 2.5D-02, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.653734 1 C s 72 -15.444541 3 C s
130 -14.984827 5 C s 160 11.618389 6 C px
131 11.440599 5 C px 73 11.366937 3 C px
44 10.338074 2 C px 45 9.670984 2 C py
161 -8.459607 6 C py 159 8.291165 6 C s
Vector 70 Occ=0.000000D+00 E= 2.138446D-01
MO Center= -6.8D-01, -3.0D-02, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.987688 4 C s 14 -21.109258 1 C s
43 -15.040136 2 C s 72 12.307219 3 C s
130 12.347742 5 C s 73 -11.834902 3 C px
159 -11.401042 6 C s 131 -9.997056 5 C px
160 -9.504856 6 C px 44 -9.375014 2 C px
Vector 71 Occ=0.000000D+00 E= 2.152934D-01
MO Center= 1.9D-01, 1.6D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 65.430622 2 C s 159 -65.394056 6 C s
103 -40.043325 4 C py 73 29.318201 3 C px
131 -28.418797 5 C px 44 10.898179 2 C px
160 -10.689184 6 C px 132 -10.052263 5 C py
74 -6.857855 3 C py 16 -5.674650 1 C py
Vector 72 Occ=0.000000D+00 E= 2.289029D-01
MO Center= -2.1D-01, -6.7D-03, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 64.746964 1 C s 101 56.917404 4 C s
72 -34.060916 3 C s 130 -32.479969 5 C s
159 -30.456659 6 C s 43 -29.458720 2 C s
15 15.974978 1 C px 102 -14.646369 4 C px
45 9.341965 2 C py 161 -9.285942 6 C py
Vector 73 Occ=0.000000D+00 E= 2.375132D-01
MO Center= -1.7D-01, -6.0D-03, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 95.334675 4 C s 43 -44.599091 2 C s
159 -44.385825 6 C s 14 29.657919 1 C s
132 -15.877327 5 C py 74 14.256190 3 C py
102 -13.976287 4 C px 44 -13.012767 2 C px
73 -12.946191 3 C px 160 -12.824423 6 C px
Vector 74 Occ=0.000000D+00 E= 2.559034D-01
MO Center= 7.7D-01, 3.9D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -47.735869 5 C s 72 47.210065 3 C s
103 -39.032071 4 C py 159 37.817193 6 C s
43 -37.289760 2 C s 16 31.725815 1 C py
132 -25.279940 5 C py 45 24.427804 2 C py
73 23.502963 3 C px 74 -23.091742 3 C py
Vector 75 Occ=0.000000D+00 E= 2.598828D-01
MO Center= 1.2D+00, 5.1D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -10.116270 4 C s 14 9.883329 1 C s
43 8.667481 2 C s 131 8.325068 5 C px
159 8.290453 6 C s 73 7.828060 3 C px
102 -7.409745 4 C px 161 -5.810513 6 C py
45 5.476146 2 C py 132 4.128459 5 C py
Vector 76 Occ=0.000000D+00 E= 2.646500D-01
MO Center= -1.2D+00, -6.0D-02, 3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 89.511435 1 C py 160 -84.601636 6 C px
44 79.913363 2 C px 73 76.772718 3 C px
131 -72.761108 5 C px 103 -69.671890 4 C py
72 -53.734845 3 C s 130 53.845341 5 C s
45 46.544932 2 C py 132 -39.199011 5 C py
Vector 77 Occ=0.000000D+00 E= 2.789874D-01
MO Center= 1.7D-01, 8.9D-03, 7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.699378 4 C s 14 -29.287889 1 C s
159 -21.102438 6 C s 43 -20.939438 2 C s
131 -14.430628 5 C px 73 -14.123745 3 C px
72 12.440188 3 C s 130 12.392532 5 C s
160 -11.182050 6 C px 44 -9.477529 2 C px
Vector 78 Occ=0.000000D+00 E= 2.847506D-01
MO Center= 1.4D+00, 6.6D-02, -1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.216330 4 C s 159 -8.652846 6 C s
43 -7.989131 2 C s 73 -5.894326 3 C px
97 -5.293538 4 C s 131 -5.033670 5 C px
221 4.188459 8 Na pz 209 4.089491 8 Na s
72 -3.917787 3 C s 75 3.386694 3 C pz
Vector 79 Occ=0.000000D+00 E= 2.930475D-01
MO Center= -2.7D-01, 4.6D-02, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.272834 4 C s 159 -15.827405 6 C s
132 -13.714356 5 C py 15 12.721491 1 C px
43 -10.737793 2 C s 160 -10.346848 6 C px
74 9.011713 3 C py 131 -7.586153 5 C px
72 7.299968 3 C s 244 7.166827 9 H s
Vector 80 Occ=0.000000D+00 E= 2.937675D-01
MO Center= 1.0D-01, -8.3D-02, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -27.032279 4 C py 73 25.207010 3 C px
130 -23.944179 5 C s 131 -23.192270 5 C px
72 22.604896 3 C s 43 17.969483 2 C s
45 13.639738 2 C py 159 -13.613595 6 C s
161 11.480673 6 C py 74 -10.028085 3 C py
Vector 81 Occ=0.000000D+00 E= 3.036433D-01
MO Center= -2.2D-01, -7.1D-02, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.076935 2 C s 130 34.449161 5 C s
159 -28.149327 6 C s 16 -26.295545 1 C py
132 22.084333 5 C py 45 -21.533059 2 C py
72 -20.495702 3 C s 74 19.389915 3 C py
103 19.281800 4 C py 14 -16.357470 1 C s
Vector 82 Occ=0.000000D+00 E= 3.040231D-01
MO Center= -3.1D-01, 4.5D-02, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.088680 6 C s 72 31.393742 3 C s
16 21.016660 1 C py 43 -20.885104 2 C s
14 -19.018765 1 C s 101 -18.385135 4 C s
161 18.174255 6 C py 74 -17.978832 3 C py
132 -16.403831 5 C py 103 -16.023638 4 C py
Vector 83 Occ=0.000000D+00 E= 3.191292D-01
MO Center= -3.3D-01, 3.3D-04, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.813392 1 C s 130 -11.118989 5 C s
161 -10.523677 6 C py 72 -10.424920 3 C s
45 10.307884 2 C py 101 10.147351 4 C s
15 9.457512 1 C px 254 -7.586023 10 H s
284 -7.528032 13 H s 264 6.583211 11 H s
Vector 84 Occ=0.000000D+00 E= 3.219776D-01
MO Center= -1.3D+00, -8.5D-02, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.935444 2 C s 159 -32.804633 6 C s
72 -26.963142 3 C s 130 26.851810 5 C s
44 26.199914 2 C px 160 -25.324093 6 C px
73 23.842584 3 C px 131 -23.959254 5 C px
103 -18.830253 4 C py 16 17.198897 1 C py
Vector 85 Occ=0.000000D+00 E= 3.408582D-01
MO Center= 6.2D-01, 3.1D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.108070 4 C s 15 11.097043 1 C px
159 -9.579398 6 C s 43 -9.176223 2 C s
160 -7.932286 6 C px 44 -7.276583 2 C px
244 7.019710 9 H s 14 -5.792075 1 C s
131 -4.296956 5 C px 132 -4.067991 5 C py
Vector 86 Occ=0.000000D+00 E= 3.566329D-01
MO Center= -2.7D-01, -8.8D-03, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.741451 1 C s 72 -29.899812 3 C s
130 -29.474361 5 C s 15 21.065933 1 C px
101 19.209806 4 C s 131 15.033967 5 C px
73 14.309571 3 C px 102 -12.960395 4 C px
45 11.890300 2 C py 161 -11.265749 6 C py
Vector 87 Occ=0.000000D+00 E= 3.599570D-01
MO Center= 1.3D+00, 7.9D-02, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 25.788667 4 C py 130 22.421140 5 C s
72 -21.435110 3 C s 73 -13.799689 3 C px
159 13.798338 6 C s 131 13.535965 5 C px
43 -13.295627 2 C s 68 -5.737304 3 C s
126 5.665704 5 C s 264 5.221446 11 H s
Vector 88 Occ=0.000000D+00 E= 3.756602D-01
MO Center= -4.6D-01, -2.7D-02, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.836821 3 C s 130 -44.941058 5 C s
43 -24.638870 2 C s 159 24.515767 6 C s
132 -23.259917 5 C py 74 -23.004937 3 C py
103 -18.329208 4 C py 45 15.792016 2 C py
161 15.684909 6 C py 264 8.738882 11 H s
Vector 89 Occ=0.000000D+00 E= 3.817092D-01
MO Center= 1.7D+00, 9.4D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.764668 4 C s 14 -15.504934 1 C s
43 -11.819466 2 C s 159 -11.676853 6 C s
130 10.084439 5 C s 72 9.854317 3 C s
73 -8.815664 3 C px 131 -7.872809 5 C px
102 7.469386 4 C px 160 -7.117224 6 C px
Vector 90 Occ=0.000000D+00 E= 3.997064D-01
MO Center= 1.6D-01, -8.9D-03, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.542480 6 C s 43 15.744894 2 C s
45 -12.795901 2 C py 161 -12.707476 6 C py
16 -8.256887 1 C py 284 -5.195473 13 H s
254 5.124175 10 H s 132 4.030996 5 C py
74 3.992332 3 C py 155 3.144421 6 C s
Vector 91 Occ=0.000000D+00 E= 4.066638D-01
MO Center= 1.1D+00, 7.6D-02, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.677136 4 C s 14 33.610917 1 C s
43 -18.942967 2 C s 159 -18.718066 6 C s
72 -15.150315 3 C s 130 -15.152308 5 C s
188 -10.051310 7 O s 45 8.014582 2 C py
161 -7.989859 6 C py 15 7.931938 1 C px
Vector 92 Occ=0.000000D+00 E= 4.161246D-01
MO Center= 3.9D-01, -1.2D-02, -6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.603263 4 C s 159 -23.290958 6 C s
43 -19.937753 2 C s 14 13.962238 1 C s
72 -11.155812 3 C s 15 7.587634 1 C px
74 7.196284 3 C py 160 -6.135811 6 C px
102 -5.802571 4 C px 73 -5.535045 3 C px
Vector 93 Occ=0.000000D+00 E= 4.205071D-01
MO Center= 1.2D+00, 7.3D-02, -6.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -49.330765 5 C s 72 47.891583 3 C s
43 -18.827588 2 C s 103 -18.443911 4 C py
159 14.134033 6 C s 132 -11.517262 5 C py
74 -10.415175 3 C py 44 -6.931171 2 C px
160 5.407146 6 C px 101 4.762211 4 C s
Vector 94 Occ=0.000000D+00 E= 4.335920D-01
MO Center= 4.3D-01, 3.0D-02, -5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.476732 1 C s 72 -9.742461 3 C s
101 8.982614 4 C s 130 -8.664294 5 C s
102 -7.825453 4 C px 45 7.356641 2 C py
161 -7.317537 6 C py 73 7.141525 3 C px
131 7.047215 5 C px 10 5.870287 1 C s
Vector 95 Occ=0.000000D+00 E= 4.491115D-01
MO Center= -2.5D-01, -7.6D-03, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.939213 4 C s 14 30.226061 1 C s
43 -13.906759 2 C s 159 -13.828703 6 C s
102 -12.670348 4 C px 72 -11.855715 3 C s
130 -11.908698 5 C s 15 9.596127 1 C px
161 -8.350294 6 C py 45 7.821538 2 C py
Vector 96 Occ=0.000000D+00 E= 4.684157D-01
MO Center= -5.9D-01, -2.8D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.122047 3 C s 126 -5.063553 5 C s
39 4.968904 2 C s 155 -4.972944 6 C s
159 3.959524 6 C s 43 -3.827026 2 C s
103 -3.384791 4 C py 35 -2.007900 2 C s
151 2.010664 6 C s 64 -1.998035 3 C s
Vector 97 Occ=0.000000D+00 E= 4.846934D-01
MO Center= -4.0D-01, -2.6D-02, 7.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.436680 4 C s 10 -5.268052 1 C s
188 -4.767433 7 O s 39 -4.072110 2 C s
155 -4.084720 6 C s 104 -3.268805 4 C pz
221 -3.087928 8 Na pz 15 -2.670602 1 C px
244 -2.554384 9 H s 43 -2.511321 2 C s
Vector 98 Occ=0.000000D+00 E= 4.961152D-01
MO Center= -4.3D-01, -2.6D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.910800 4 C s 159 -12.288609 6 C s
43 -11.980286 2 C s 97 -9.178978 4 C s
15 5.518198 1 C px 160 -4.539746 6 C px
131 -4.449390 5 C px 102 -4.414146 4 C px
44 -4.231787 2 C px 243 3.974609 9 H s
Vector 99 Occ=0.000000D+00 E= 5.001006D-01
MO Center= -1.2D+00, -6.0D-02, 5.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 20.126027 4 C py 72 -13.523292 3 C s
130 13.447280 5 C s 73 -12.447813 3 C px
131 11.149266 5 C px 132 10.020901 5 C py
74 8.761408 3 C py 43 -8.699611 2 C s
159 7.966522 6 C s 45 -6.393486 2 C py
center of mass
--------------
x = 0.19090729 y = 0.00875108 z = -0.08643968
moments of inertia (a.u.)
------------------
717.001264949985 -27.790735320162 400.791520771053
-27.790735320162 1287.174584850485 19.569559887133
400.791520771053 19.569559887133 1200.782738322239
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.389677 -1.766525 -1.766525 3.922727
1 0 1 0 -0.016770 -0.086824 -0.086824 0.156878
1 0 0 1 -3.095758 -1.364316 -1.364316 -0.367125
2 2 0 0 -37.275594 -254.848299 -254.848299 472.421005
2 1 1 0 -0.338605 -7.021478 -7.021478 13.704351
2 1 0 1 -10.265173 97.162801 97.162801 -204.590774
2 0 2 0 -33.700381 -111.952441 -111.952441 190.204500
2 0 1 1 -0.434655 4.919651 4.919651 -10.273957
2 0 0 2 -23.739308 -110.758841 -110.758841 197.778375
Line search:
step= 1.00 grad=-8.7D-05 hess= 1.0D-05 energy= -469.299745 mode=restrict
new step= 4.00 predicted energy= -469.299852
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.11655669 -0.11231738 0.72093305
2 C 6.0000 -1.48014892 1.12234620 0.60569523
3 C 6.0000 -0.11124056 1.20684872 0.38696257
4 C 6.0000 0.70560449 0.04419114 0.29359833
5 C 6.0000 0.02439699 -1.20167029 0.40106309
6 C 6.0000 -1.34571373 -1.26888798 0.61974601
7 O 8.0000 1.99109439 0.11496370 0.05254587
8 Na 11.0000 1.70321649 0.06782521 -1.99594842
9 H 1.0000 -3.18031478 -0.17116877 0.89414869
10 H 1.0000 -2.05853891 2.03788043 0.68326506
11 H 1.0000 0.37712726 2.17451977 0.34253322
12 H 1.0000 0.61850054 -2.10890070 0.36935534
13 H 1.0000 -1.81760225 -2.24259521 0.70900078
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 348.9261544749
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.0292371991 0.1862983661 -0.6968796013
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.59597E-07
Largest S eigenvalue : 8.59597E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.60D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 7721.3
Time prior to 1st pass: 7721.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2994372933 -8.18D+02 1.04D-03 2.50D-03 7789.8
d= 0,ls=0.0,diis 2 -469.2998326269 -3.95D-04 2.15D-04 1.97D-04 7858.2
d= 0,ls=0.0,diis 3 -469.2997988378 3.38D-05 1.15D-04 6.25D-04 7926.6
d= 0,ls=0.0,diis 4 -469.2998570868 -5.82D-05 1.94D-05 1.10D-05 7995.0
d= 0,ls=0.0,diis 5 -469.2998582708 -1.18D-06 9.53D-06 8.99D-07 8063.4
d= 0,ls=0.0,diis 6 -469.2998583541 -8.34D-08 3.27D-06 3.75D-07 8131.9
Total DFT energy = -469.299858354134
One electron energy = -1337.789465887486
Coulomb energy = 577.182865249189
Exchange-Corr. energy = -57.619412190768
Nuclear repulsion energy = 348.926154474930
Numeric. integr. density = 60.000031424817
Total iterative time = 410.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247486D+00
MO Center= 1.7D+00, 6.8D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658643 8 Na s 207 0.455122 8 Na s
205 -0.276354 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184645D+00
MO Center= 1.7D+00, 6.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.550496 8 Na px 210 0.411014 8 Na px
215 -0.312317 8 Na pz 212 -0.233773 8 Na pz
101 0.212723 4 C s
Vector 11 Occ=2.000000D+00 E=-1.184273D+00
MO Center= 1.7D+00, 6.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633862 8 Na py 211 0.473105 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182374D+00
MO Center= 1.7D+00, 6.8D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.546672 8 Na pz 212 0.409549 8 Na pz
213 0.313833 8 Na px 210 0.234491 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.473248D-01
MO Center= 1.5D+00, 9.0D-02, 9.6D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.459676 7 O s 184 0.371067 7 O s
93 0.205647 4 C s 176 -0.159973 7 O s
Vector 14 Occ=2.000000D+00 E=-8.146421D-01
MO Center= -9.2D-01, -4.7D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237637 2 C s 151 0.237813 6 C s
6 0.233745 1 C s 64 0.175647 3 C s
122 0.175709 5 C s
Vector 15 Occ=2.000000D+00 E=-7.190176D-01
MO Center= -7.4D-01, -3.6D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256846 2 C s 151 -0.256638 6 C s
64 0.242411 3 C s 122 -0.242319 5 C s
Vector 16 Occ=2.000000D+00 E=-6.915950D-01
MO Center= -7.0D-01, -3.5D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294273 1 C s 93 -0.226072 4 C s
64 -0.185558 3 C s 122 -0.185462 5 C s
180 0.164009 7 O s 184 0.163915 7 O s
Vector 17 Occ=2.000000D+00 E=-5.788721D-01
MO Center= -6.3D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.230098 3 C s 130 -0.230095 5 C s
35 0.203489 2 C s 151 -0.203507 6 C s
64 -0.197561 3 C s 122 0.197319 5 C s
103 -0.163890 4 C py
Vector 18 Occ=2.000000D+00 E=-5.572524D-01
MO Center= -7.2D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246231 4 C s 6 0.209549 1 C s
Vector 19 Occ=2.000000D+00 E=-4.820192D-01
MO Center= -1.1D+00, -5.6D-02, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.169666 1 C px 242 -0.151449 9 H s
Vector 20 Occ=2.000000D+00 E=-4.323021D-01
MO Center= -5.8D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.197529 3 C s 130 -0.197509 5 C s
95 -0.184084 4 C py 103 -0.179652 4 C py
8 -0.170592 1 C py 152 -0.167745 6 C px
36 0.159937 2 C px 65 -0.157244 3 C px
Vector 21 Occ=2.000000D+00 E=-4.269954D-01
MO Center= -5.4D-01, -2.6D-02, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.196212 4 C s
Vector 22 Occ=2.000000D+00 E=-3.936092D-01
MO Center= -7.9D-01, -3.8D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156169 6 C py
Vector 23 Occ=2.000000D+00 E=-3.820875D-01
MO Center= 3.3D-01, 2.2D-02, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.225966 7 O px 94 -0.202870 4 C px
14 -0.190385 1 C s 184 0.186868 7 O s
185 0.174306 7 O px 7 -0.167671 1 C px
177 0.159504 7 O px
Vector 24 Occ=2.000000D+00 E=-3.678395D-01
MO Center= 3.1D-01, 2.1D-02, 3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.240950 4 C s 96 0.214846 4 C pz
183 0.168271 7 O pz 187 0.150881 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.323210D-01
MO Center= -6.1D-01, -2.8D-02, 4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.174969 7 O px 7 0.158771 1 C px
152 -0.153764 6 C px 36 -0.152187 2 C px
Vector 26 Occ=2.000000D+00 E=-3.241058D-01
MO Center= -5.6D-01, -2.4D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.219732 3 C s 130 -0.219379 5 C s
103 -0.183458 4 C py 8 0.177954 1 C py
37 -0.153537 2 C py 95 -0.150221 4 C py
Vector 27 Occ=2.000000D+00 E=-2.960419D-01
MO Center= -2.9D-01, -1.2D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223045 7 O pz 187 0.210821 7 O pz
9 -0.190873 1 C pz 179 0.154321 7 O pz
38 -0.151916 2 C pz 154 -0.152056 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.325598D-01
MO Center= -7.1D-01, -3.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197067 2 C pz 154 -0.196785 6 C pz
67 0.195037 3 C pz 125 -0.194962 5 C pz
71 0.173517 3 C pz 129 -0.174068 5 C pz
42 0.161128 2 C pz 158 -0.160701 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.140522D-01
MO Center= 1.6D+00, 9.2D-02, 9.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.518820 3 C s 130 -0.519040 5 C s
186 -0.388739 7 O py 182 -0.383850 7 O py
103 -0.368973 4 C py 178 -0.269138 7 O py
73 0.189300 3 C px 99 0.188008 4 C py
131 -0.175715 5 C px
Vector 30 Occ=2.000000D+00 E=-1.763988D-01
MO Center= 9.6D-02, 9.5D-03, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.523968 4 C s 187 0.254680 7 O pz
183 0.246568 7 O pz 9 0.197426 1 C pz
43 -0.197197 2 C s 159 -0.195084 6 C s
13 0.192067 1 C pz 179 0.171222 7 O pz
67 -0.157620 3 C pz 125 -0.157407 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.074107D-02
MO Center= 1.8D+00, 5.7D-02, -3.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.078844 4 C s 208 -1.049405 8 Na s
43 -0.514622 2 C s 159 -0.507939 6 C s
209 -0.378489 8 Na s 73 -0.199349 3 C px
207 0.199842 8 Na s 104 -0.179516 4 C pz
131 -0.180305 5 C px 14 0.153406 1 C s
Vector 32 Occ=0.000000D+00 E=-9.595755D-03
MO Center= 1.3D+00, 4.6D-02, -2.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.597207 3 C s 130 -1.581503 5 C s
103 -1.196379 4 C py 131 -0.547834 5 C px
274 0.546371 12 H s 264 -0.543295 11 H s
73 0.528078 3 C px 43 0.502848 2 C s
159 -0.488179 6 C s 223 0.431716 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.325973D-03
MO Center= 2.0D-01, -1.7D-02, -2.3D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.066247 4 C s 14 0.741066 1 C s
226 -0.582885 8 Na px 43 -0.546571 2 C s
159 -0.546645 6 C s 225 0.452895 8 Na s
264 -0.411469 11 H s 274 -0.413301 12 H s
102 -0.350464 4 C px 222 -0.348560 8 Na px
Vector 34 Occ=0.000000D+00 E= 1.742290D-03
MO Center= 2.3D+00, 1.6D-02, -5.0D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.332685 8 Na s 209 -1.201478 8 Na s
228 -0.634546 8 Na pz 208 -0.586927 8 Na s
101 0.560966 4 C s 43 -0.349134 2 C s
221 -0.301729 8 Na pz 284 0.277463 13 H s
159 -0.269703 6 C s 254 0.270088 10 H s
Vector 35 Occ=0.000000D+00 E= 6.520417D-03
MO Center= 1.0D+00, -2.6D-01, 1.4D-02, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.187566 5 C s 14 1.176526 1 C s
43 -0.996104 2 C s 102 -0.937044 4 C px
228 0.864162 8 Na pz 15 0.750022 1 C px
244 0.739697 9 H s 72 -0.692319 3 C s
131 0.587741 5 C px 101 0.485312 4 C s
Vector 36 Occ=0.000000D+00 E= 6.657536D-03
MO Center= 4.5D-02, 3.6D-01, -4.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.826215 6 C s 72 1.667218 3 C s
43 -1.582652 2 C s 130 -1.352061 5 C s
227 -0.781620 8 Na py 74 -0.613210 3 C py
73 -0.565505 3 C px 161 0.512604 6 C py
162 -0.485343 6 C pz 46 0.471686 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.840422D-02
MO Center= 2.1D+00, 9.4D-02, -1.3D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.144797 4 C s 222 -1.593295 8 Na px
14 1.472055 1 C s 226 1.469147 8 Na px
244 -1.018894 9 H s 159 -0.853400 6 C s
43 -0.819259 2 C s 104 -0.605389 4 C pz
15 -0.559061 1 C px 225 0.485348 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.201026D-02
MO Center= 9.3D-01, 1.5D-02, -1.3D+00, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.016417 3 C s 130 -2.997697 5 C s
103 -1.904506 4 C py 223 1.623592 8 Na py
227 -1.435618 8 Na py 161 0.850766 6 C py
73 0.844187 3 C px 45 0.829533 2 C py
131 -0.798565 5 C px 132 -0.741785 5 C py
Vector 39 Occ=0.000000D+00 E= 2.742158D-02
MO Center= 8.7D-02, 1.2D-03, -9.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.383501 1 C s 102 -2.050960 4 C px
101 -1.764640 4 C s 244 -1.652468 9 H s
130 -1.613440 5 C s 224 1.600381 8 Na pz
72 -1.574124 3 C s 209 1.182982 8 Na s
73 1.071444 3 C px 104 1.063554 4 C pz
Vector 40 Occ=0.000000D+00 E= 3.061431D-02
MO Center= -7.8D-01, -5.1D-02, -3.6D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.893770 3 C s 130 -4.872343 5 C s
254 -4.354731 10 H s 284 4.365861 13 H s
161 3.023824 6 C py 45 2.751457 2 C py
44 -2.512492 2 C px 160 2.183892 6 C px
16 -1.569384 1 C py 264 -1.514564 11 H s
Vector 41 Occ=0.000000D+00 E= 3.097047D-02
MO Center= -8.7D-01, -7.2D-02, -6.1D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.476203 1 C s 244 -3.246047 9 H s
15 -2.094517 1 C px 284 -1.703800 13 H s
254 -1.638715 10 H s 43 1.609904 2 C s
159 1.605038 6 C s 45 1.300584 2 C py
161 -1.293790 6 C py 132 1.264559 5 C py
Vector 42 Occ=0.000000D+00 E= 3.449823D-02
MO Center= 7.5D-01, 2.3D-02, -1.4D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.217527 4 C s 43 -4.261665 2 C s
159 -4.235774 6 C s 15 3.736146 1 C px
14 3.683074 1 C s 244 3.605384 9 H s
224 2.485423 8 Na pz 102 -2.455110 4 C px
72 -2.147267 3 C s 130 -2.097322 5 C s
Vector 43 Occ=0.000000D+00 E= 4.140475D-02
MO Center= -1.7D-01, 1.6D-03, 4.6D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.179222 4 C s 14 7.046355 1 C s
15 5.104061 1 C px 274 -4.087055 12 H s
264 -4.056325 11 H s 244 3.680942 9 H s
43 -2.967091 2 C s 159 -2.950469 6 C s
254 -2.894265 10 H s 284 -2.881747 13 H s
Vector 44 Occ=0.000000D+00 E= 5.272573D-02
MO Center= 1.4D-01, 8.5D-03, 2.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.522176 2 C s 159 -12.501246 6 C s
72 -8.937169 3 C s 130 8.893608 5 C s
274 8.093806 12 H s 264 -8.043104 11 H s
74 7.502626 3 C py 132 7.052650 5 C py
161 -6.077020 6 C py 45 -5.789027 2 C py
Vector 45 Occ=0.000000D+00 E= 6.313418D-02
MO Center= 4.4D-01, 1.8D-02, -1.7D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.373871 9 H s 254 -3.809101 10 H s
284 -3.779478 13 H s 130 -3.678824 5 C s
72 -3.593697 3 C s 15 3.541685 1 C px
14 3.257099 1 C s 209 2.994262 8 Na s
161 -2.598133 6 C py 264 2.569742 11 H s
Vector 46 Occ=0.000000D+00 E= 6.831435D-02
MO Center= -1.2D-01, -1.3D-02, -7.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.816732 4 C s 254 -3.928376 10 H s
284 -3.895813 13 H s 244 3.845976 9 H s
264 3.853912 11 H s 274 3.847627 12 H s
209 -3.456025 8 Na s 161 -2.660248 6 C py
45 2.556266 2 C py 15 2.463680 1 C px
Vector 47 Occ=0.000000D+00 E= 7.724210D-02
MO Center= 1.1D+00, 4.4D-02, -1.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.808199 4 C s 14 10.059765 1 C s
159 -5.755503 6 C s 43 -5.694309 2 C s
72 -4.938019 3 C s 130 -4.754802 5 C s
102 -4.213269 4 C px 161 -2.811478 6 C py
45 2.724744 2 C py 222 -2.461258 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.285600D-02
MO Center= 1.8D+00, 6.1D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.410111 2 C s 159 -3.390156 6 C s
72 -3.319153 3 C s 130 3.206475 5 C s
223 -2.654827 8 Na py 220 1.635817 8 Na py
161 -1.407691 6 C py 45 -1.314154 2 C py
227 1.245719 8 Na py 103 1.011099 4 C py
Vector 49 Occ=0.000000D+00 E= 9.178883D-02
MO Center= 5.0D-01, 1.8D-02, 4.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.995416 1 C s 102 -4.251969 4 C px
72 -3.547144 3 C s 130 -3.328626 5 C s
131 2.708153 5 C px 73 2.576726 3 C px
104 2.197525 4 C pz 15 2.129599 1 C px
75 -1.808937 3 C pz 133 -1.812609 5 C pz
Vector 50 Occ=0.000000D+00 E= 9.896027D-02
MO Center= -5.9D-01, -1.8D-02, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -7.356340 4 C py 72 6.881550 3 C s
130 -6.875521 5 C s 43 5.222365 2 C s
159 -4.890623 6 C s 73 3.711830 3 C px
131 -3.427567 5 C px 44 1.581619 2 C px
160 -1.500651 6 C px 132 -1.179660 5 C py
Vector 51 Occ=0.000000D+00 E= 1.007014D-01
MO Center= 1.4D+00, 6.4D-02, -8.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.210783 4 C s 159 -5.138856 6 C s
43 -4.919911 2 C s 131 -2.455971 5 C px
73 -2.361074 3 C px 14 2.307947 1 C s
208 -2.170482 8 Na s 221 -2.172073 8 Na pz
133 1.950617 5 C pz 75 1.893403 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.076987D-01
MO Center= -4.9D-01, -4.7D-02, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.894759 4 C s 209 3.816780 8 Na s
159 -3.546767 6 C s 43 -3.337012 2 C s
264 -2.179770 11 H s 274 -2.176059 12 H s
224 1.523659 8 Na pz 102 -1.434755 4 C px
208 -1.343454 8 Na s 132 -1.220256 5 C py
Vector 53 Occ=0.000000D+00 E= 1.147232D-01
MO Center= 3.5D-01, 1.1D-02, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.905134 1 C s 101 28.589199 4 C s
72 -13.935910 3 C s 130 -13.747700 5 C s
159 -12.934845 6 C s 43 -12.828329 2 C s
102 -10.483630 4 C px 15 9.912759 1 C px
161 -6.585824 6 C py 45 6.481103 2 C py
Vector 54 Occ=0.000000D+00 E= 1.227273D-01
MO Center= -1.3D+00, -6.1D-02, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.311426 6 C s 43 11.122176 2 C s
72 -7.220433 3 C s 130 7.007869 5 C s
44 5.711682 2 C px 160 -5.460559 6 C px
103 -4.887744 4 C py 131 -4.472072 5 C px
73 4.278476 3 C px 284 -3.532594 13 H s
Vector 55 Occ=0.000000D+00 E= 1.340977D-01
MO Center= -2.4D+00, -1.4D-01, 6.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.516063 4 C s 43 -18.057941 2 C s
159 -17.848866 6 C s 15 12.717355 1 C px
244 10.646337 9 H s 14 9.086191 1 C s
132 -8.248972 5 C py 74 7.601487 3 C py
130 -5.453218 5 C s 72 -4.915540 3 C s
Vector 56 Occ=0.000000D+00 E= 1.366408D-01
MO Center= -1.3D+00, -6.9D-02, 6.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.433594 3 C s 130 -43.528399 5 C s
43 -19.626652 2 C s 159 19.562203 6 C s
103 -15.908350 4 C py 161 12.224889 6 C py
45 11.613083 2 C py 132 -10.382560 5 C py
74 -10.236952 3 C py 254 -9.056826 10 H s
Vector 57 Occ=0.000000D+00 E= 1.430865D-01
MO Center= -4.2D-01, -6.1D-02, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.606461 6 C s 43 13.422021 2 C s
130 13.057962 5 C s 72 -12.990290 3 C s
74 7.499112 3 C py 132 7.249142 5 C py
16 -6.384778 1 C py 274 6.195340 12 H s
264 -5.988087 11 H s 103 4.873298 4 C py
Vector 58 Occ=0.000000D+00 E= 1.448401D-01
MO Center= 6.5D-01, 8.0D-02, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.390352 4 C s 104 -7.071539 4 C pz
43 -6.645121 2 C s 131 -6.162160 5 C px
73 -5.743162 3 C px 159 -5.758509 6 C s
264 5.548021 11 H s 274 5.299422 12 H s
75 4.417423 3 C pz 133 4.414502 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.475801D-01
MO Center= -1.3D+00, -6.0D-02, 3.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.608501 1 C s 101 8.336195 4 C s
45 4.730657 2 C py 254 -4.718765 10 H s
284 -4.654205 13 H s 161 -4.531476 6 C py
130 -2.769447 5 C s 72 -2.472610 3 C s
188 -2.001024 7 O s 17 1.823900 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.516170D-01
MO Center= -1.2D+00, -8.0D-02, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.921168 4 C s 14 17.762745 1 C s
43 -9.357032 2 C s 159 -8.665447 6 C s
130 -7.428776 5 C s 72 -6.606943 3 C s
15 5.383696 1 C px 17 -4.246539 1 C pz
45 4.224504 2 C py 161 -4.049586 6 C py
Vector 61 Occ=0.000000D+00 E= 1.531880D-01
MO Center= -3.7D-01, -4.1D-03, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.829502 3 C s 130 -22.740241 5 C s
159 16.900080 6 C s 43 -16.490133 2 C s
103 -16.347726 4 C py 16 9.398310 1 C py
73 6.245263 3 C px 131 -5.462972 5 C px
132 -5.264484 5 C py 74 -4.688520 3 C py
Vector 62 Occ=0.000000D+00 E= 1.572138D-01
MO Center= 3.3D-01, -1.5D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.025275 2 C s 159 -36.008522 6 C s
130 21.436549 5 C s 72 -21.214554 3 C s
74 13.995410 3 C py 132 13.686541 5 C py
45 -13.169204 2 C py 161 -13.231840 6 C py
274 11.295837 12 H s 264 -10.631024 11 H s
Vector 63 Occ=0.000000D+00 E= 1.578710D-01
MO Center= -5.7D-01, 1.4D-01, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.855985 1 C px 14 9.464054 1 C s
101 7.995137 4 C s 244 5.569570 9 H s
73 5.353976 3 C px 102 -4.987995 4 C px
72 -4.829480 3 C s 74 4.802131 3 C py
131 4.802363 5 C px 264 -4.796652 11 H s
Vector 64 Occ=0.000000D+00 E= 1.701372D-01
MO Center= 3.8D-01, 2.9D-02, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.991268 4 C s 102 6.410143 4 C px
43 -3.805409 2 C s 159 -3.813666 6 C s
209 -3.766073 8 Na s 73 -3.357092 3 C px
221 -3.342726 8 Na pz 131 -3.088736 5 C px
208 -3.009342 8 Na s 161 2.839406 6 C py
Vector 65 Occ=0.000000D+00 E= 1.742149D-01
MO Center= -2.0D-01, 9.8D-03, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.000276 4 C py 131 13.561913 5 C px
73 -13.393436 3 C px 43 -8.273644 2 C s
72 -8.297485 3 C s 130 7.940099 5 C s
159 7.880114 6 C s 16 -7.308298 1 C py
44 -6.802308 2 C px 160 6.506573 6 C px
Vector 66 Occ=0.000000D+00 E= 1.813989D-01
MO Center= -1.3D+00, -8.1D-02, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.214662 1 C s 15 10.096026 1 C px
244 8.846426 9 H s 161 -8.783036 6 C py
254 -8.527509 10 H s 284 -8.545893 13 H s
45 8.460812 2 C py 130 -8.362796 5 C s
72 -8.128393 3 C s 274 6.961746 12 H s
Vector 67 Occ=0.000000D+00 E= 1.922460D-01
MO Center= -3.4D-01, -3.2D-02, -7.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.269712 1 C s 72 -27.866307 3 C s
130 -26.845007 5 C s 101 -21.455408 4 C s
160 14.769019 6 C px 44 13.758306 2 C px
73 11.796972 3 C px 131 11.637094 5 C px
159 10.711992 6 C s 43 10.297400 2 C s
Vector 68 Occ=0.000000D+00 E= 1.982761D-01
MO Center= -6.2D-01, -3.0D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -52.853133 5 C s 72 51.904029 3 C s
103 -32.796928 4 C py 43 16.996484 2 C s
132 -16.931001 5 C py 159 -16.705126 6 C s
73 16.341081 3 C px 74 -15.431211 3 C py
131 -14.073322 5 C px 16 -12.745428 1 C py
Vector 69 Occ=0.000000D+00 E= 2.038657D-01
MO Center= 6.1D-01, 1.4D-02, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.911211 1 C s 72 -19.641061 3 C s
130 -18.741582 5 C s 160 13.281230 6 C px
131 12.850109 5 C px 73 12.483788 3 C px
44 11.815711 2 C px 45 10.909819 2 C py
161 -9.566350 6 C py 159 8.798643 6 C s
Vector 70 Occ=0.000000D+00 E= 2.149163D-01
MO Center= -6.8D-01, -1.0D-02, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.304877 4 C s 43 -25.629528 2 C s
14 -15.968583 1 C s 73 -15.605644 3 C px
130 10.958012 5 C s 44 -10.730250 2 C px
72 9.036475 3 C s 160 -7.953506 6 C px
103 6.220824 4 C py 74 6.094928 3 C py
Vector 71 Occ=0.000000D+00 E= 2.152779D-01
MO Center= 1.7D-01, -2.7D-03, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -67.645466 6 C s 43 63.870432 2 C s
103 -42.315285 4 C py 131 -30.966169 5 C px
73 29.481197 3 C px 160 -12.423696 6 C px
132 -12.048812 5 C py 44 10.357663 2 C px
72 8.026274 3 C s 74 -7.348920 3 C py
Vector 72 Occ=0.000000D+00 E= 2.298912D-01
MO Center= -2.7D-01, -9.3D-03, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 68.128636 1 C s 101 60.207135 4 C s
72 -35.472410 3 C s 130 -33.625505 5 C s
159 -32.515002 6 C s 43 -31.383491 2 C s
15 16.813775 1 C px 102 -15.401053 4 C px
45 9.665625 2 C py 161 -9.707077 6 C py
Vector 73 Occ=0.000000D+00 E= 2.378899D-01
MO Center= -2.2D-01, -1.0D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 90.345309 4 C s 43 -42.458056 2 C s
159 -42.432707 6 C s 14 24.805559 1 C s
132 -15.551978 5 C py 74 13.842264 3 C py
44 -13.134067 2 C px 160 -13.122274 6 C px
73 -12.941929 3 C px 102 -12.645114 4 C px
Vector 74 Occ=0.000000D+00 E= 2.569971D-01
MO Center= 5.7D-01, 3.2D-02, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -50.056230 4 C py 16 46.926607 1 C py
73 36.439781 3 C px 130 -35.181779 5 C s
72 34.514001 3 C s 160 -34.499710 6 C px
159 32.953530 6 C s 43 -32.368468 2 C s
131 -32.510109 5 C px 44 31.581506 2 C px
Vector 75 Occ=0.000000D+00 E= 2.608351D-01
MO Center= 1.1D+00, 4.7D-02, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.280375 1 C s 131 10.263478 5 C px
102 -8.906586 4 C px 73 8.545198 3 C px
43 7.657315 2 C s 101 -7.556701 4 C s
159 7.527627 6 C s 161 -7.405558 6 C py
45 6.520522 2 C py 72 -5.907046 3 C s
Vector 76 Occ=0.000000D+00 E= 2.639248D-01
MO Center= -9.2D-01, -5.0D-02, 2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 79.908136 1 C py 160 -77.149177 6 C px
44 73.170070 2 C px 73 68.226498 3 C px
131 -64.983632 5 C px 72 -64.338535 3 C s
130 64.566413 5 C s 103 -57.008334 4 C py
45 39.485601 2 C py 132 -31.709584 5 C py
Vector 77 Occ=0.000000D+00 E= 2.803247D-01
MO Center= 5.6D-01, 3.1D-02, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.059519 4 C s 159 -25.465962 6 C s
43 -24.728751 2 C s 14 -23.653364 1 C s
73 -15.675753 3 C px 131 -15.498191 5 C px
160 -11.842950 6 C px 44 -10.595748 2 C px
130 10.305920 5 C s 72 9.513330 3 C s
Vector 78 Occ=0.000000D+00 E= 2.848061D-01
MO Center= 1.1D+00, 4.2D-02, -9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.837047 1 C s 72 -8.431404 3 C s
130 -7.124297 5 C s 161 -5.303237 6 C py
101 -4.876665 4 C s 45 4.501464 2 C py
97 -4.406012 4 C s 160 4.284957 6 C px
43 3.694980 2 C s 132 3.678249 5 C py
Vector 79 Occ=0.000000D+00 E= 2.940708D-01
MO Center= 1.5D-01, 4.8D-02, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 31.085310 4 C py 131 27.607532 5 C px
73 -27.372453 3 C px 72 -23.748574 3 C s
130 23.397274 5 C s 159 17.532835 6 C s
132 14.901710 5 C py 45 -14.678308 2 C py
161 -14.595120 6 C py 43 -12.358397 2 C s
Vector 80 Occ=0.000000D+00 E= 2.950568D-01
MO Center= -1.0D-02, -8.0D-02, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.902972 4 C s 43 -14.626555 2 C s
15 11.796939 1 C px 74 11.410142 3 C py
132 -8.614627 5 C py 44 -8.350933 2 C px
73 -8.328185 3 C px 159 -7.151018 6 C s
244 6.596937 9 H s 160 -6.333873 6 C px
Vector 81 Occ=0.000000D+00 E= 3.030755D-01
MO Center= -4.9D-02, -1.8D-02, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -42.829249 2 C s 16 40.589080 1 C py
159 40.079585 6 C s 130 -35.054775 5 C s
103 -31.826145 4 C py 72 31.509277 3 C s
132 -30.736109 5 C py 74 -28.431415 3 C py
160 -27.448340 6 C px 45 26.121000 2 C py
Vector 82 Occ=0.000000D+00 E= 3.046866D-01
MO Center= -5.8D-01, -5.9D-03, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.034455 4 C s 14 24.361844 1 C s
72 -15.712522 3 C s 159 -15.710507 6 C s
161 -10.418929 6 C py 15 8.780805 1 C px
74 6.496493 3 C py 97 -5.373537 4 C s
16 -5.235956 1 C py 130 -5.022787 5 C s
Vector 83 Occ=0.000000D+00 E= 3.190623D-01
MO Center= -3.3D-01, 8.0D-03, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.028349 1 C s 130 -10.445933 5 C s
45 10.055125 2 C py 161 -10.096221 6 C py
101 9.554329 4 C s 72 -9.307877 3 C s
15 8.965966 1 C px 254 -7.453482 10 H s
284 -7.349219 13 H s 74 -6.736841 3 C py
Vector 84 Occ=0.000000D+00 E= 3.220077D-01
MO Center= -1.4D+00, -9.6D-02, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.105204 2 C s 159 -35.950867 6 C s
72 -30.668621 3 C s 130 30.540002 5 C s
44 25.677892 2 C px 160 -24.685407 6 C px
131 -23.921467 5 C px 73 23.595024 3 C px
103 -17.650236 4 C py 16 15.916682 1 C py
Vector 85 Occ=0.000000D+00 E= 3.405308D-01
MO Center= 4.6D-01, 2.4D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.699858 4 C s 15 11.691731 1 C px
159 -9.452429 6 C s 43 -8.943589 2 C s
160 -7.822325 6 C px 244 7.222488 9 H s
44 -6.992799 2 C px 132 -4.392796 5 C py
14 -4.241043 1 C s 243 4.128633 9 H s
Vector 86 Occ=0.000000D+00 E= 3.572437D-01
MO Center= -1.8D-01, -1.5D-03, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 63.224288 1 C s 72 -30.729394 3 C s
130 -30.147738 5 C s 15 20.769173 1 C px
101 18.051245 4 C s 131 15.532206 5 C px
73 14.796201 3 C px 102 -13.565801 4 C px
45 12.420665 2 C py 161 -11.732177 6 C py
Vector 87 Occ=0.000000D+00 E= 3.604650D-01
MO Center= 1.3D+00, 7.9D-02, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 26.954673 4 C py 130 23.514812 5 C s
72 -22.257115 3 C s 73 -14.470954 3 C px
131 14.002884 5 C px 159 13.649564 6 C s
43 -13.076526 2 C s 68 -5.626939 3 C s
126 5.534690 5 C s 264 5.104782 11 H s
Vector 88 Occ=0.000000D+00 E= 3.770061D-01
MO Center= -5.6D-01, -3.0D-02, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.956553 3 C s 130 -46.081374 5 C s
43 -25.340271 2 C s 159 25.275219 6 C s
132 -23.906176 5 C py 74 -23.597555 3 C py
103 -19.525818 4 C py 45 16.746856 2 C py
161 16.572903 6 C py 264 8.765624 11 H s
Vector 89 Occ=0.000000D+00 E= 3.812984D-01
MO Center= 1.7D+00, 9.5D-02, -9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.290244 4 C s 43 -12.615763 2 C s
159 -12.453354 6 C s 14 -11.987471 1 C s
130 8.450917 5 C s 73 -8.351880 3 C px
72 8.144751 3 C s 131 -7.349457 5 C px
132 -7.096254 5 C py 102 6.959099 4 C px
Vector 90 Occ=0.000000D+00 E= 4.004223D-01
MO Center= 2.6D-01, -5.3D-04, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.887831 6 C s 43 14.505816 2 C s
45 -11.220862 2 C py 161 -11.157019 6 C py
16 -6.841079 1 C py 254 4.867854 10 H s
284 -4.883040 13 H s 103 -3.640917 4 C py
130 -3.601194 5 C s 72 3.397602 3 C s
Vector 91 Occ=0.000000D+00 E= 4.072557D-01
MO Center= 1.3D+00, 7.3D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.649699 4 C s 14 28.215624 1 C s
130 -13.395984 5 C s 43 -12.992115 2 C s
159 -12.723931 6 C s 72 -12.431390 3 C s
188 -9.057480 7 O s 45 7.128266 2 C py
161 -7.092864 6 C py 15 5.588516 1 C px
Vector 92 Occ=0.000000D+00 E= 4.202175D-01
MO Center= 3.7D-01, 2.0D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.568045 4 C s 159 -26.922508 6 C s
14 23.086184 1 C s 43 -20.996677 2 C s
72 -19.024428 3 C s 15 8.853721 1 C px
74 7.757820 3 C py 102 -6.835412 4 C px
160 -6.239669 6 C px 131 -5.033645 5 C px
Vector 93 Occ=0.000000D+00 E= 4.224603D-01
MO Center= 1.3D+00, 2.7D-02, -6.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -47.496443 5 C s 72 43.545355 3 C s
43 -19.314011 2 C s 103 -17.104650 4 C py
132 -10.663780 5 C py 159 9.992126 6 C s
101 9.727241 4 C s 74 -8.626518 3 C py
44 -7.525632 2 C px 160 5.305157 6 C px
Vector 94 Occ=0.000000D+00 E= 4.330859D-01
MO Center= 5.2D-01, 4.8D-02, -6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.346382 1 C s 72 -9.754297 3 C s
73 8.067742 3 C px 131 7.783471 5 C px
130 -7.589925 5 C s 45 7.232855 2 C py
102 -7.224057 4 C px 161 -7.129495 6 C py
10 5.613009 1 C s 208 4.163070 8 Na s
Vector 95 Occ=0.000000D+00 E= 4.498498D-01
MO Center= -2.0D-01, -4.4D-03, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.002457 4 C s 14 31.651396 1 C s
43 -15.171222 2 C s 159 -15.090934 6 C s
102 -13.246071 4 C px 130 -12.532855 5 C s
72 -12.444593 3 C s 15 10.281057 1 C px
161 -8.686777 6 C py 45 8.125344 2 C py
Vector 96 Occ=0.000000D+00 E= 4.688973D-01
MO Center= -6.0D-01, -2.7D-02, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.260512 3 C s 126 -5.186799 5 C s
39 4.926164 2 C s 155 -4.888927 6 C s
159 3.663187 6 C s 43 -3.460471 2 C s
103 -2.149860 4 C py 64 -2.044504 3 C s
122 2.012111 5 C s 35 -1.982506 2 C s
Vector 97 Occ=0.000000D+00 E= 4.763593D-01
MO Center= -3.4D-01, -2.6D-02, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.542226 4 C s 155 -4.621742 6 C s
39 -4.569439 2 C s 188 -4.441709 7 O s
10 -4.192847 1 C s 14 3.397861 1 C s
43 -3.132469 2 C s 159 -3.131737 6 C s
104 -3.046529 4 C pz 221 -2.936518 8 Na pz
Vector 98 Occ=0.000000D+00 E= 4.947284D-01
MO Center= -4.9D-01, -3.3D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.880637 4 C s 159 -11.032506 6 C s
43 -10.886704 2 C s 97 -8.726911 4 C s
15 5.191351 1 C px 102 -4.802616 4 C px
10 4.280458 1 C s 160 -4.227438 6 C px
126 -4.178928 5 C s 68 -4.143485 3 C s
Vector 99 Occ=0.000000D+00 E= 5.019381D-01
MO Center= -1.2D+00, -5.3D-02, 5.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 19.824088 4 C py 72 -13.340206 3 C s
130 13.294195 5 C s 73 -12.102664 3 C px
131 10.913219 5 C px 132 9.932935 5 C py
74 8.708090 3 C py 43 -8.643785 2 C s
159 8.139514 6 C s 45 -6.261020 2 C py
center of mass
--------------
x = 0.21192876 y = 0.00930914 z = -0.09264668
moments of inertia (a.u.)
------------------
720.155400585592 -28.617214891406 421.582514395379
-28.617214891406 1315.140345536603 20.175388092636
421.582514395379 20.175388092636 1225.372962228781
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.547765 -2.240736 -2.240736 5.029237
1 0 1 0 -0.012103 -0.099201 -0.099201 0.186298
1 0 0 1 -3.119812 -1.211466 -1.211466 -0.696880
2 2 0 0 -36.334154 -260.573013 -260.573013 484.811873
2 1 1 0 -0.307022 -7.211893 -7.211893 14.116763
2 1 0 1 -10.918234 102.090979 102.090979 -215.100193
2 0 2 0 -33.743516 -111.956041 -111.956041 190.168565
2 0 1 1 -0.452321 5.063834 5.063834 -10.579989
2 0 0 2 -23.656094 -111.588790 -111.588790 199.521485
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -3.999712 -0.212249 1.362366 -0.000556 -0.000034 -0.000082
2 C -2.797076 2.120927 1.144598 0.000659 -0.001261 0.001206
3 C -0.210214 2.280613 0.731253 -0.000746 -0.001273 -0.002041
4 C 1.333399 0.083509 0.554820 0.000992 0.000046 -0.000199
5 C 0.046104 -2.270828 0.757899 -0.000849 0.001149 -0.002028
6 C -2.543030 -2.397851 1.171150 0.000507 0.001353 0.001182
7 O 3.762623 0.217250 0.099297 0.000065 -0.000057 -0.000863
8 Na 3.218612 0.128171 -3.771796 -0.000536 0.000042 0.002611
9 H -6.009923 -0.323462 1.689696 0.001029 0.000055 -0.000095
10 H -3.890074 3.851036 1.291184 -0.000497 0.001452 -0.000328
11 H 0.712667 4.109247 0.647294 0.000085 0.000740 0.000459
12 H 1.168797 -3.985244 0.697980 0.000173 -0.000715 0.000477
13 H -3.434770 -4.237890 1.339817 -0.000325 -0.001499 -0.000298
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 178.61 |
----------------------------------------
| WALL | 0.15 | 178.85 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -469.29985835 -1.9D-04 0.00147 0.00040 0.04353 0.23431 8367.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39380 -0.00014
2 Stretch 1 6 1.39359 -0.00014
3 Stretch 1 9 1.07937 -0.00103
4 Stretch 2 3 1.38885 -0.00029
5 Stretch 2 10 1.08570 0.00147
6 Stretch 3 4 1.42398 -0.00016
7 Stretch 3 11 1.08483 0.00068
8 Stretch 4 5 1.42400 -0.00018
9 Stretch 4 7 1.30981 -0.00012
10 Stretch 4 8 2.49756 -0.00143
11 Stretch 5 6 1.38908 -0.00028
12 Stretch 5 12 1.08491 0.00068
13 Stretch 6 13 1.08570 0.00146
14 Stretch 7 8 2.06916 -0.00121
15 Bend 1 2 3 121.12862 -0.00006
16 Bend 1 2 10 119.85654 0.00025
17 Bend 1 6 5 121.12131 -0.00005
18 Bend 1 6 13 119.86303 0.00025
19 Bend 2 1 6 118.46361 -0.00001
20 Bend 2 1 9 120.76769 0.00001
21 Bend 2 3 4 121.73879 0.00015
22 Bend 2 3 11 120.29402 -0.00026
23 Bend 3 2 10 119.01440 -0.00020
24 Bend 3 4 5 115.78426 -0.00018
25 Bend 3 4 7 122.06854 0.00009
26 Bend 3 4 8 106.35022 -0.00001
27 Bend 4 3 11 117.86436 0.00009
28 Bend 4 5 6 121.73979 0.00014
29 Bend 4 5 12 117.86893 0.00009
30 Bend 4 7 8 92.54607 -0.00030
31 Bend 4 8 7 31.59539 0.00030
32 Bend 5 4 7 122.04991 0.00008
33 Bend 5 4 8 105.57748 0.00001
34 Bend 5 6 13 119.01534 -0.00020
35 Bend 6 1 9 120.76606 0.00001
36 Bend 6 5 12 120.28249 -0.00025
37 Bend 7 4 8 55.85854 0.00000
38 Torsion 1 2 3 4 -1.09367 -0.00015
39 Torsion 1 2 3 11 -177.32727 0.00009
40 Torsion 1 6 5 4 1.09515 0.00015
41 Torsion 1 6 5 12 177.22159 -0.00009
42 Torsion 2 1 6 5 -0.38563 -0.00001
43 Torsion 2 1 6 13 179.82169 0.00010
44 Torsion 2 3 4 5 1.68798 0.00026
45 Torsion 2 3 4 7 178.16944 0.00017
46 Torsion 2 3 4 8 118.59380 0.00017
47 Torsion 3 2 1 6 0.38494 0.00001
48 Torsion 3 2 1 9 179.79752 0.00004
49 Torsion 3 4 5 6 -1.68872 -0.00026
50 Torsion 3 4 5 12 -177.90499 -0.00002
51 Torsion 3 4 7 8 -88.65424 0.00007
52 Torsion 3 4 8 7 118.00768 0.00012
53 Torsion 4 3 2 10 179.14872 -0.00003
54 Torsion 4 5 6 13 -179.11045 0.00004
55 Torsion 5 4 3 11 178.00951 0.00002
56 Torsion 5 4 7 8 87.60752 -0.00004
57 Torsion 5 4 8 7 -118.46124 -0.00009
58 Torsion 5 6 1 9 -179.79822 -0.00004
59 Torsion 6 1 2 10 -179.85947 -0.00011
60 Torsion 6 5 4 7 -178.17090 -0.00017
61 Torsion 6 5 4 8 -119.02612 -0.00016
62 Torsion 7 4 3 11 -5.50903 -0.00008
63 Torsion 7 4 5 12 5.61283 0.00008
64 Torsion 8 4 3 11 -65.08467 -0.00007
65 Torsion 8 4 5 12 64.75761 0.00008
66 Torsion 9 1 2 10 -0.44689 -0.00008
67 Torsion 9 1 6 13 0.40910 0.00007
68 Torsion 10 2 3 11 2.91512 0.00020
69 Torsion 12 5 6 13 -2.98401 -0.00020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.55262E-07
Largest S eigenvalue : 8.55262E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.55D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 8339.9
Time prior to 1st pass: 8340.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2998561832 -8.18D+02 4.97D-04 4.35D-04 8408.1
d= 0,ls=0.0,diis 2 -469.2999171801 -6.10D-05 5.71D-05 1.70D-05 8476.2
d= 0,ls=0.0,diis 3 -469.2999166918 4.88D-07 2.27D-05 2.93D-05 8544.4
d= 0,ls=0.0,diis 4 -469.2999195784 -2.89D-06 7.25D-06 2.00D-06 8612.6
d= 0,ls=0.0,diis 5 -469.2999197552 -1.77D-07 3.39D-06 1.71D-07 8680.7
Total DFT energy = -469.299919755191
One electron energy = -1337.058265477990
Coulomb energy = 576.827081256325
Exchange-Corr. energy = -57.620153858789
Nuclear repulsion energy = 348.551418325263
Numeric. integr. density = 60.000032226150
Total iterative time = 340.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247670D+00
MO Center= 1.7D+00, 6.8D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658639 8 Na s 207 0.455121 8 Na s
205 -0.276354 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184820D+00
MO Center= 1.7D+00, 6.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.560867 8 Na px 210 0.418753 8 Na px
215 -0.293495 8 Na pz 212 -0.219695 8 Na pz
101 0.205342 4 C s
Vector 11 Occ=2.000000D+00 E=-1.184458D+00
MO Center= 1.7D+00, 6.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633869 8 Na py 211 0.473109 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182536D+00
MO Center= 1.7D+00, 6.8D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.557006 8 Na pz 212 0.417293 8 Na pz
213 0.294969 8 Na px 210 0.220378 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.472686D-01
MO Center= 1.5D+00, 9.0D-02, 9.1D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.459982 7 O s 184 0.371934 7 O s
93 0.204478 4 C s 176 -0.160098 7 O s
Vector 14 Occ=2.000000D+00 E=-8.140154D-01
MO Center= -9.3D-01, -4.7D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237655 2 C s 151 0.237854 6 C s
6 0.233731 1 C s 64 0.175661 3 C s
122 0.175744 5 C s
Vector 15 Occ=2.000000D+00 E=-7.184528D-01
MO Center= -7.4D-01, -3.6D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256866 2 C s 151 -0.256636 6 C s
64 0.242510 3 C s 122 -0.242404 5 C s
Vector 16 Occ=2.000000D+00 E=-6.909882D-01
MO Center= -7.0D-01, -3.5D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294034 1 C s 93 -0.226632 4 C s
64 -0.185588 3 C s 122 -0.185486 5 C s
180 0.163885 7 O s 184 0.163954 7 O s
Vector 17 Occ=2.000000D+00 E=-5.786075D-01
MO Center= -6.3D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.229788 3 C s 130 -0.229823 5 C s
35 0.203384 2 C s 151 -0.203403 6 C s
64 -0.197812 3 C s 122 0.197539 5 C s
103 -0.165151 4 C py
Vector 18 Occ=2.000000D+00 E=-5.565521D-01
MO Center= -7.3D-01, -3.6D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246245 4 C s 6 0.209986 1 C s
Vector 19 Occ=2.000000D+00 E=-4.815336D-01
MO Center= -1.1D+00, -5.5D-02, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.169026 1 C px 242 -0.151327 9 H s
Vector 20 Occ=2.000000D+00 E=-4.317695D-01
MO Center= -5.8D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.197647 3 C s 130 -0.197683 5 C s
95 -0.183365 4 C py 103 -0.181898 4 C py
8 -0.170194 1 C py 152 -0.168311 6 C px
36 0.160564 2 C px 65 -0.157564 3 C px
Vector 21 Occ=2.000000D+00 E=-4.267682D-01
MO Center= -5.3D-01, -2.5D-02, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.196855 4 C s
Vector 22 Occ=2.000000D+00 E=-3.932039D-01
MO Center= -7.9D-01, -3.8D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156599 6 C py
Vector 23 Occ=2.000000D+00 E=-3.818364D-01
MO Center= 3.3D-01, 2.2D-02, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.227142 7 O px 94 -0.203417 4 C px
14 -0.192612 1 C s 184 0.186237 7 O s
185 0.175792 7 O px 7 -0.167470 1 C px
177 0.160330 7 O px
Vector 24 Occ=2.000000D+00 E=-3.673354D-01
MO Center= 3.2D-01, 2.2D-02, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.260003 4 C s 96 0.215101 4 C pz
183 0.170331 7 O pz 187 0.153187 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.320164D-01
MO Center= -6.3D-01, -2.9D-02, 4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.173965 7 O px 7 0.159639 1 C px
152 -0.154005 6 C px 36 -0.152410 2 C px
Vector 26 Occ=2.000000D+00 E=-3.236257D-01
MO Center= -5.6D-01, -2.3D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.221207 3 C s 130 -0.220842 5 C s
103 -0.188335 4 C py 8 0.177953 1 C py
37 -0.153517 2 C py 95 -0.150389 4 C py
Vector 27 Occ=2.000000D+00 E=-2.956929D-01
MO Center= -3.0D-01, -1.2D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223405 7 O pz 187 0.211214 7 O pz
9 -0.190856 1 C pz 179 0.154561 7 O pz
38 -0.152172 2 C pz 154 -0.152331 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.318464D-01
MO Center= -7.2D-01, -3.4D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197213 2 C pz 154 -0.196886 6 C pz
67 0.194935 3 C pz 125 -0.194869 5 C pz
71 0.173170 3 C pz 129 -0.173745 5 C pz
42 0.161309 2 C pz 158 -0.160838 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.140927D-01
MO Center= 1.6D+00, 9.2D-02, 9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.525102 3 C s 130 -0.525543 5 C s
186 -0.388612 7 O py 182 -0.383522 7 O py
103 -0.376342 4 C py 178 -0.268921 7 O py
73 0.194352 3 C px 99 0.189116 4 C py
131 -0.180073 5 C px
Vector 30 Occ=2.000000D+00 E=-1.758821D-01
MO Center= 8.9D-02, 9.3D-03, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.538086 4 C s 187 0.254334 7 O pz
183 0.246130 7 O pz 43 -0.203709 2 C s
159 -0.201318 6 C s 9 0.197598 1 C pz
13 0.192043 1 C pz 179 0.170901 7 O pz
67 -0.157716 3 C pz 125 -0.157478 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.111812D-02
MO Center= 1.8D+00, 5.7D-02, -3.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.046456 4 C s 208 -1.046695 8 Na s
43 -0.499496 2 C s 159 -0.492777 6 C s
209 -0.372842 8 Na s 207 0.200198 8 Na s
73 -0.192734 3 C px 131 -0.174031 5 C px
104 -0.169374 4 C pz
Vector 32 Occ=0.000000D+00 E=-9.572685D-03
MO Center= 1.4D+00, 4.7D-02, -2.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.612833 3 C s 130 -1.594887 5 C s
103 -1.271014 4 C py 131 -0.603264 5 C px
73 0.584878 3 C px 43 0.563453 2 C s
274 0.554725 12 H s 264 -0.551480 11 H s
159 -0.547640 6 C s 223 0.434713 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.382244D-03
MO Center= 3.4D-01, -1.0D-02, -2.4D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.933803 4 C s 14 0.679918 1 C s
226 -0.579732 8 Na px 159 -0.480176 6 C s
43 -0.475935 2 C s 225 0.426483 8 Na s
264 -0.399713 11 H s 274 -0.400749 12 H s
222 -0.354824 8 Na px 102 -0.324844 4 C px
Vector 34 Occ=0.000000D+00 E= 1.646606D-03
MO Center= 2.3D+00, 1.3D-02, -5.1D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.332474 8 Na s 209 -1.192671 8 Na s
228 -0.640980 8 Na pz 208 -0.584881 8 Na s
101 0.498689 4 C s 43 -0.320122 2 C s
221 -0.294503 8 Na pz 284 0.280779 13 H s
254 0.273933 10 H s 244 0.253005 9 H s
Vector 35 Occ=0.000000D+00 E= 6.510268D-03
MO Center= 1.0D+00, -2.3D-02, 9.2D-02, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.251695 1 C s 130 -1.027149 5 C s
102 -0.977888 4 C px 72 -0.929641 3 C s
228 0.862880 8 Na pz 15 0.773931 1 C px
43 -0.761579 2 C s 244 0.753170 9 H s
159 -0.645904 6 C s 131 0.553030 5 C px
Vector 36 Occ=0.000000D+00 E= 7.117276D-03
MO Center= 4.6D-02, 1.3D-01, -4.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.734911 6 C s 43 1.681784 2 C s
72 -1.576537 3 C s 130 1.506184 5 C s
227 0.807951 8 Na py 74 0.566740 3 C py
73 0.514925 3 C px 131 -0.515750 5 C px
162 0.491863 6 C pz 161 -0.488179 6 C py
Vector 37 Occ=0.000000D+00 E= 1.827454D-02
MO Center= 2.1D+00, 9.3D-02, -1.3D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.104010 4 C s 222 -1.580225 8 Na px
14 1.469529 1 C s 226 1.469327 8 Na px
244 -0.997928 9 H s 159 -0.836072 6 C s
43 -0.798266 2 C s 104 -0.590699 4 C pz
15 -0.544772 1 C px 225 0.478107 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.203825D-02
MO Center= 9.4D-01, 1.4D-02, -1.3D+00, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.883229 3 C s 130 -2.864155 5 C s
103 -1.845932 4 C py 223 1.609752 8 Na py
227 -1.427975 8 Na py 73 0.818506 3 C px
161 0.804183 6 C py 45 0.781560 2 C py
131 -0.779772 5 C px 132 -0.693317 5 C py
Vector 39 Occ=0.000000D+00 E= 2.766308D-02
MO Center= 1.6D-01, 3.7D-03, -1.2D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.784896 1 C s 102 -2.166014 4 C px
244 -1.839473 9 H s 101 -1.796963 4 C s
130 -1.746214 5 C s 224 1.714202 8 Na pz
72 -1.704532 3 C s 209 1.205116 8 Na s
73 1.132392 3 C px 45 1.124010 2 C py
Vector 40 Occ=0.000000D+00 E= 3.076506D-02
MO Center= -7.8D-01, -7.0D-02, -3.4D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.913916 3 C s 130 -4.869980 5 C s
284 4.376724 13 H s 254 -4.326097 10 H s
161 3.021000 6 C py 45 2.717515 2 C py
44 -2.507613 2 C px 160 2.169168 6 C px
16 -1.569526 1 C py 264 -1.552989 11 H s
Vector 41 Occ=0.000000D+00 E= 3.111751D-02
MO Center= -8.5D-01, -5.4D-02, -4.8D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.242620 1 C s 244 -2.973049 9 H s
15 -1.900042 1 C px 254 -1.645469 10 H s
284 -1.630149 13 H s 43 1.441661 2 C s
159 1.409144 6 C s 45 1.251330 2 C py
161 -1.201010 6 C py 132 1.158066 5 C py
Vector 42 Occ=0.000000D+00 E= 3.442024D-02
MO Center= 6.8D-01, 1.9D-02, -1.3D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.101112 4 C s 43 -4.232022 2 C s
159 -4.198746 6 C s 15 3.779082 1 C px
244 3.705394 9 H s 14 3.455910 1 C s
224 2.411921 8 Na pz 102 -2.370974 4 C px
72 -2.055483 3 C s 74 2.042518 3 C py
Vector 43 Occ=0.000000D+00 E= 4.163504D-02
MO Center= -1.5D-01, 3.5D-03, 4.6D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.017328 4 C s 14 7.024223 1 C s
15 5.106850 1 C px 274 -4.130280 12 H s
264 -4.095603 11 H s 244 3.696087 9 H s
43 -2.893894 2 C s 159 -2.879854 6 C s
254 -2.871341 10 H s 284 -2.855429 13 H s
Vector 44 Occ=0.000000D+00 E= 5.291274D-02
MO Center= 1.4D-01, 8.0D-03, 2.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.582728 2 C s 159 -12.564045 6 C s
72 -8.922004 3 C s 130 8.874668 5 C s
274 8.107616 12 H s 264 -8.051752 11 H s
74 7.458093 3 C py 132 6.998226 5 C py
161 -6.068387 6 C py 45 -5.766818 2 C py
Vector 45 Occ=0.000000D+00 E= 6.307018D-02
MO Center= 5.2D-01, 2.1D-02, -1.8D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.321997 9 H s 254 -3.743505 10 H s
284 -3.710374 13 H s 130 -3.572037 5 C s
15 3.502408 1 C px 72 -3.478783 3 C s
14 3.123683 1 C s 209 3.010654 8 Na s
161 -2.531926 6 C py 264 2.505117 11 H s
Vector 46 Occ=0.000000D+00 E= 6.838520D-02
MO Center= -1.6D-01, -1.4D-02, -7.4D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.822592 4 C s 254 -4.027036 10 H s
284 -3.989083 13 H s 244 3.933148 9 H s
264 3.872339 11 H s 274 3.862476 12 H s
209 -3.368009 8 Na s 161 -2.745178 6 C py
45 2.645292 2 C py 15 2.567091 1 C px
Vector 47 Occ=0.000000D+00 E= 7.764198D-02
MO Center= 1.1D+00, 4.3D-02, -1.3D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.179172 4 C s 14 9.889001 1 C s
159 -5.465367 6 C s 43 -5.389195 2 C s
72 -4.896393 3 C s 130 -4.693465 5 C s
102 -4.080188 4 C px 161 -2.774330 6 C py
45 2.688633 2 C py 222 -2.491691 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.263140D-02
MO Center= 1.8D+00, 6.0D-02, -2.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.304950 2 C s 159 -3.299548 6 C s
72 -2.995490 3 C s 130 2.857387 5 C s
223 -2.653461 8 Na py 220 1.627956 8 Na py
161 -1.256748 6 C py 227 1.248420 8 Na py
45 -1.130609 2 C py 103 0.660186 4 C py
Vector 49 Occ=0.000000D+00 E= 9.181865D-02
MO Center= 4.9D-01, 1.8D-02, 1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.799040 1 C s 102 -4.237593 4 C px
72 -3.519694 3 C s 130 -3.257005 5 C s
131 2.784966 5 C px 73 2.655123 3 C px
104 2.260116 4 C pz 15 1.938925 1 C px
75 -1.834895 3 C pz 133 -1.842516 5 C pz
Vector 50 Occ=0.000000D+00 E= 9.898574D-02
MO Center= -5.6D-01, -1.5D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -7.882056 4 C py 72 7.490644 3 C s
130 -7.489117 5 C s 43 5.142948 2 C s
159 -4.800366 6 C s 73 3.993397 3 C px
131 -3.672378 5 C px 44 1.664589 2 C px
160 -1.600819 6 C px 132 -1.432411 5 C py
Vector 51 Occ=0.000000D+00 E= 1.006434D-01
MO Center= 1.4D+00, 6.5D-02, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.964362 4 C s 159 -5.001372 6 C s
43 -4.770259 2 C s 131 -2.432410 5 C px
73 -2.307190 3 C px 14 2.259963 1 C s
208 -2.172157 8 Na s 221 -2.172717 8 Na pz
133 1.923885 5 C pz 75 1.860604 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.075634D-01
MO Center= -4.7D-01, -4.8D-02, -7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.099933 4 C s 209 3.814668 8 Na s
159 -3.661293 6 C s 43 -3.431484 2 C s
264 -2.210587 11 H s 274 -2.207611 12 H s
102 -1.518975 4 C px 224 1.523188 8 Na pz
208 -1.317414 8 Na s 132 -1.267836 5 C py
Vector 53 Occ=0.000000D+00 E= 1.146570D-01
MO Center= 3.6D-01, 1.1D-02, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.855565 1 C s 101 28.154139 4 C s
72 -13.920400 3 C s 130 -13.707977 5 C s
159 -12.734761 6 C s 43 -12.631724 2 C s
102 -10.576870 4 C px 15 9.890695 1 C px
161 -6.584652 6 C py 45 6.484600 2 C py
Vector 54 Occ=0.000000D+00 E= 1.227939D-01
MO Center= -1.3D+00, -5.9D-02, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.483960 6 C s 43 11.257717 2 C s
72 -6.832526 3 C s 130 6.589034 5 C s
44 5.862209 2 C px 160 -5.626149 6 C px
103 -5.401146 4 C py 131 -4.752584 5 C px
73 4.578560 3 C px 284 -3.530651 13 H s
Vector 55 Occ=0.000000D+00 E= 1.341371D-01
MO Center= -2.4D+00, -1.4D-01, 6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.624614 4 C s 43 -18.166138 2 C s
159 -17.892741 6 C s 15 12.645412 1 C px
244 10.591749 9 H s 14 9.034591 1 C s
132 -8.220327 5 C py 74 7.517863 3 C py
130 -5.593157 5 C s 72 -4.898432 3 C s
Vector 56 Occ=0.000000D+00 E= 1.369050D-01
MO Center= -1.3D+00, -6.7D-02, 6.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.908189 3 C s 130 -44.017038 5 C s
43 -19.519743 2 C s 159 19.481008 6 C s
103 -16.619561 4 C py 161 12.285471 6 C py
45 11.714481 2 C py 132 -10.591368 5 C py
74 -10.421666 3 C py 254 -9.022764 10 H s
Vector 57 Occ=0.000000D+00 E= 1.433620D-01
MO Center= -4.4D-01, -6.3D-02, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.632546 6 C s 43 13.470213 2 C s
130 13.378937 5 C s 72 -13.290405 3 C s
74 7.543760 3 C py 132 7.332978 5 C py
16 -6.641025 1 C py 274 6.147073 12 H s
264 -5.936199 11 H s 103 5.396131 4 C py
Vector 58 Occ=0.000000D+00 E= 1.451218D-01
MO Center= 5.5D-01, 7.0D-02, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.381637 4 C s 104 -6.940695 4 C pz
43 -6.328130 2 C s 131 -6.135387 5 C px
73 -5.643989 3 C px 264 5.534011 11 H s
159 -5.444831 6 C s 274 5.292202 12 H s
75 4.406981 3 C pz 133 4.413407 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.478295D-01
MO Center= -1.2D+00, -4.9D-02, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.567204 1 C s 101 7.728512 4 C s
45 4.689293 2 C py 254 -4.671774 10 H s
284 -4.595911 13 H s 161 -4.489425 6 C py
130 -2.587190 5 C s 72 -2.375568 3 C s
264 -2.036066 11 H s 274 -2.013246 12 H s
Vector 60 Occ=0.000000D+00 E= 1.518677D-01
MO Center= -1.2D+00, -8.1D-02, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.713411 4 C s 14 18.097704 1 C s
43 -9.225628 2 C s 159 -8.465962 6 C s
130 -7.568497 5 C s 72 -6.711568 3 C s
15 5.509527 1 C px 45 4.332059 2 C py
17 -4.209688 1 C pz 161 -4.118954 6 C py
Vector 61 Occ=0.000000D+00 E= 1.535503D-01
MO Center= -3.7D-01, -4.6D-03, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.679181 3 C s 130 -21.587530 5 C s
103 -16.579820 4 C py 159 15.312932 6 C s
43 -14.874698 2 C s 16 9.248458 1 C py
73 6.816884 3 C px 131 -6.057592 5 C px
132 -4.909324 5 C py 74 -4.262441 3 C py
Vector 62 Occ=0.000000D+00 E= 1.571078D-01
MO Center= 3.5D-01, -9.2D-02, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.634750 2 C s 159 -36.787468 6 C s
72 -22.028360 3 C s 130 22.072419 5 C s
74 14.104439 3 C py 132 13.590014 5 C py
161 -13.307944 6 C py 45 -13.102496 2 C py
274 11.228263 12 H s 264 -10.772886 11 H s
Vector 63 Occ=0.000000D+00 E= 1.582785D-01
MO Center= -5.7D-01, 8.6D-02, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.853972 1 C px 14 9.806113 1 C s
101 7.949498 4 C s 244 5.552180 9 H s
73 5.275058 3 C px 102 -5.159319 4 C px
131 5.119717 5 C px 72 -4.532522 3 C s
264 -4.457621 11 H s 74 4.356567 3 C py
Vector 64 Occ=0.000000D+00 E= 1.701728D-01
MO Center= 3.9D-01, 3.0D-02, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.002209 4 C s 102 6.504233 4 C px
159 -3.868932 6 C s 43 -3.797409 2 C s
209 -3.703416 8 Na s 73 -3.382422 3 C px
221 -3.252507 8 Na pz 131 -3.168675 5 C px
208 -2.984735 8 Na s 161 2.823186 6 C py
Vector 65 Occ=0.000000D+00 E= 1.743498D-01
MO Center= -2.0D-01, 1.1D-02, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.315138 4 C py 131 13.905680 5 C px
73 -13.761134 3 C px 43 -8.890532 2 C s
159 8.446629 6 C s 72 -8.171458 3 C s
130 7.788071 5 C s 16 -7.419119 1 C py
44 -7.058142 2 C px 160 6.753811 6 C px
Vector 66 Occ=0.000000D+00 E= 1.817009D-01
MO Center= -1.3D+00, -8.2D-02, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.501871 1 C s 15 10.066000 1 C px
161 -8.843122 6 C py 244 8.821536 9 H s
284 -8.578317 13 H s 45 8.532645 2 C py
130 -8.540961 5 C s 254 -8.557668 10 H s
72 -8.308227 3 C s 274 6.997671 12 H s
Vector 67 Occ=0.000000D+00 E= 1.917019D-01
MO Center= -2.7D-01, -2.9D-02, -8.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.776592 1 C s 72 -26.582523 3 C s
130 -25.443065 5 C s 101 -21.540020 4 C s
160 14.211732 6 C px 44 13.270485 2 C px
73 11.169989 3 C px 131 11.063061 5 C px
159 10.546038 6 C s 43 10.148513 2 C s
Vector 68 Occ=0.000000D+00 E= 1.980242D-01
MO Center= -6.2D-01, -3.0D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -52.042721 5 C s 72 50.971279 3 C s
103 -32.628879 4 C py 132 -16.954555 5 C py
43 16.611760 2 C s 73 16.406373 3 C px
159 -16.281534 6 C s 74 -15.471370 3 C py
131 -14.078069 5 C px 16 -12.204819 1 C py
Vector 69 Occ=0.000000D+00 E= 2.034519D-01
MO Center= 5.4D-01, 8.5D-03, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.511379 1 C s 72 -21.054907 3 C s
130 -20.006754 5 C s 160 13.712857 6 C px
131 13.145627 5 C px 73 12.642987 3 C px
44 12.165746 2 C px 45 11.338143 2 C py
161 -9.967702 6 C py 159 8.545422 6 C s
Vector 70 Occ=0.000000D+00 E= 2.151477D-01
MO Center= -7.0D-01, -1.5D-02, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.257086 4 C s 43 -24.041267 2 C s
14 -14.811351 1 C s 73 -14.589045 3 C px
44 -10.437517 2 C px 130 10.239338 5 C s
159 -8.832707 6 C s 72 8.598107 3 C s
160 -8.613544 6 C px 131 -7.340816 5 C px
Vector 71 Occ=0.000000D+00 E= 2.157261D-01
MO Center= 1.6D-01, 2.3D-03, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -68.160302 6 C s 43 65.539230 2 C s
103 -43.418876 4 C py 131 -30.965775 5 C px
73 30.432657 3 C px 132 -12.106886 5 C py
160 -11.881785 6 C px 44 10.611068 2 C px
72 8.778434 3 C s 74 -7.764911 3 C py
Vector 72 Occ=0.000000D+00 E= 2.301009D-01
MO Center= -2.9D-01, -1.0D-02, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 69.078723 1 C s 101 59.414628 4 C s
72 -36.108161 3 C s 130 -34.070061 5 C s
159 -32.243995 6 C s 43 -31.040023 2 C s
15 16.947899 1 C px 102 -15.510811 4 C px
161 -9.871988 6 C py 45 9.820204 2 C py
Vector 73 Occ=0.000000D+00 E= 2.382796D-01
MO Center= -2.4D-01, -1.2D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 88.398370 4 C s 43 -41.415141 2 C s
159 -41.577078 6 C s 14 23.671848 1 C s
132 -15.386828 5 C py 74 13.680482 3 C py
44 -12.951261 2 C px 160 -12.951150 6 C px
73 -12.781059 3 C px 102 -12.144612 4 C px
Vector 74 Occ=0.000000D+00 E= 2.573018D-01
MO Center= 6.2D-01, 3.5D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -50.617204 4 C py 16 46.541370 1 C py
73 36.672702 3 C px 130 -35.183398 5 C s
72 34.377329 3 C s 160 -34.415731 6 C px
131 -32.642538 5 C px 159 31.745897 6 C s
44 31.573847 2 C px 45 31.446757 2 C py
Vector 75 Occ=0.000000D+00 E= 2.611567D-01
MO Center= 1.1D+00, 4.4D-02, -7.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.907010 1 C s 131 10.591543 5 C px
102 -9.532882 4 C px 73 8.641937 3 C px
161 -7.882668 6 C py 72 -7.177782 3 C s
43 6.838733 2 C s 45 6.864282 2 C py
159 6.567504 6 C s 130 -5.737392 5 C s
Vector 76 Occ=0.000000D+00 E= 2.636895D-01
MO Center= -9.4D-01, -5.1D-02, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 79.616192 1 C py 160 -77.012745 6 C px
44 73.053492 2 C px 73 67.990891 3 C px
72 -64.890330 3 C s 130 65.165846 5 C s
131 -64.806025 5 C px 103 -56.779703 4 C py
45 39.200227 2 C py 132 -31.361767 5 C py
Vector 77 Occ=0.000000D+00 E= 2.802067D-01
MO Center= 7.7D-01, 4.2D-02, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.237563 4 C s 159 -25.870244 6 C s
43 -24.860603 2 C s 14 -20.472818 1 C s
73 -15.565311 3 C px 131 -15.237330 5 C px
160 -11.453588 6 C px 44 -10.436549 2 C px
130 8.905480 5 C s 72 7.781160 3 C s
Vector 78 Occ=0.000000D+00 E= 2.855035D-01
MO Center= 9.4D-01, 3.3D-02, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.108303 1 C s 101 -12.499192 4 C s
72 -8.910446 3 C s 43 7.844250 2 C s
130 -7.535860 5 C s 159 7.066735 6 C s
160 6.010041 6 C px 161 -5.663184 6 C py
132 4.871511 5 C py 45 4.833597 2 C py
Vector 79 Occ=0.000000D+00 E= 2.938008D-01
MO Center= 2.7D-01, 2.2D-02, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 34.811249 4 C py 73 -30.376841 3 C px
131 29.945497 5 C px 72 -25.880836 3 C s
130 25.844396 5 C s 45 -17.224955 2 C py
132 16.914614 5 C py 161 -16.374460 6 C py
159 14.250136 6 C s 160 14.300101 6 C px
Vector 80 Occ=0.000000D+00 E= 2.955701D-01
MO Center= 3.9D-03, -5.6D-02, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.530254 4 C s 43 -12.938113 2 C s
15 11.627572 1 C px 74 10.828144 3 C py
132 -9.176494 5 C py 44 -7.891615 2 C px
159 -7.574978 6 C s 160 -6.706970 6 C px
73 -6.573478 3 C px 244 6.559007 9 H s
Vector 81 Occ=0.000000D+00 E= 3.023966D-01
MO Center= -1.5D-01, -7.9D-03, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -43.214642 2 C s 16 41.930368 1 C py
159 41.772447 6 C s 130 -32.292213 5 C s
103 -31.474995 4 C py 132 -30.448265 5 C py
72 29.953582 3 C s 74 -28.534993 3 C py
160 -28.480544 6 C px 44 26.317570 2 C px
Vector 82 Occ=0.000000D+00 E= 3.052418D-01
MO Center= -6.1D-01, -1.7D-02, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.158055 4 C s 14 24.163499 1 C s
72 -13.523054 3 C s 159 -13.357916 6 C s
161 -9.086512 6 C py 15 8.867606 1 C px
130 -7.026919 5 C s 43 -6.808145 2 C s
97 -5.554202 4 C s 74 4.992872 3 C py
Vector 83 Occ=0.000000D+00 E= 3.191006D-01
MO Center= -3.0D-01, 5.9D-03, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.236416 1 C s 130 -10.045192 5 C s
45 9.932953 2 C py 161 -9.914921 6 C py
101 9.290533 4 C s 72 -8.865668 3 C s
15 8.583475 1 C px 254 -7.403943 10 H s
284 -7.320730 13 H s 74 -6.819861 3 C py
Vector 84 Occ=0.000000D+00 E= 3.222585D-01
MO Center= -1.4D+00, -9.4D-02, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.700791 2 C s 159 -36.518397 6 C s
72 -31.697933 3 C s 130 31.599680 5 C s
44 25.044901 2 C px 160 -23.956349 6 C px
131 -23.158818 5 C px 73 22.749991 3 C px
103 -16.583751 4 C py 16 14.956081 1 C py
Vector 85 Occ=0.000000D+00 E= 3.400336D-01
MO Center= 3.6D-01, 1.9D-02, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.601925 4 C s 15 12.292738 1 C px
159 -9.298768 6 C s 43 -8.700154 2 C s
160 -7.576271 6 C px 244 7.460661 9 H s
44 -6.723846 2 C px 132 -4.327627 5 C py
243 4.260540 9 H s 74 3.712569 3 C py
Vector 86 Occ=0.000000D+00 E= 3.577132D-01
MO Center= -9.6D-02, 2.8D-03, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 64.346014 1 C s 72 -31.268515 3 C s
130 -30.643494 5 C s 15 20.528760 1 C px
101 17.757834 4 C s 131 15.799552 5 C px
73 15.048135 3 C px 102 -14.071463 4 C px
45 12.784082 2 C py 161 -12.062263 6 C py
Vector 87 Occ=0.000000D+00 E= 3.609243D-01
MO Center= 1.3D+00, 8.0D-02, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 27.879923 4 C py 130 23.734297 5 C s
72 -22.350130 3 C s 73 -15.165336 3 C px
131 14.603316 5 C px 159 14.057046 6 C s
43 -13.447707 2 C s 68 -5.617672 3 C s
126 5.518261 5 C s 264 5.144159 11 H s
Vector 88 Occ=0.000000D+00 E= 3.778093D-01
MO Center= -5.8D-01, -3.0D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.311654 3 C s 130 -46.464108 5 C s
43 -25.532603 2 C s 159 25.492811 6 C s
132 -24.138239 5 C py 74 -23.812592 3 C py
103 -20.153140 4 C py 45 17.119039 2 C py
161 16.905980 6 C py 264 8.808304 11 H s
Vector 89 Occ=0.000000D+00 E= 3.809391D-01
MO Center= 1.7D+00, 9.4D-02, -8.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.415721 4 C s 43 -12.667174 2 C s
159 -12.457034 6 C s 14 -10.669239 1 C s
73 -8.003291 3 C px 130 7.723152 5 C s
72 7.414815 3 C s 132 -7.154117 5 C py
131 -6.971341 5 C px 102 6.746962 4 C px
Vector 90 Occ=0.000000D+00 E= 4.008718D-01
MO Center= 3.0D-01, 1.4D-03, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.472651 6 C s 43 14.156209 2 C s
45 -10.392703 2 C py 161 -10.424054 6 C py
16 -5.772410 1 C py 103 -5.231457 4 C py
254 4.806310 10 H s 284 -4.818784 13 H s
130 -4.734142 5 C s 72 4.537312 3 C s
Vector 91 Occ=0.000000D+00 E= 4.069258D-01
MO Center= 1.3D+00, 7.4D-02, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.308554 4 C s 14 26.741063 1 C s
130 -12.883597 5 C s 43 -11.936991 2 C s
72 -11.784885 3 C s 159 -11.665705 6 C s
188 -8.757479 7 O s 45 6.854568 2 C py
161 -6.825310 6 C py 15 5.186612 1 C px
Vector 92 Occ=0.000000D+00 E= 4.207149D-01
MO Center= 3.8D-01, 3.5D-02, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.146558 4 C s 159 -26.478990 6 C s
14 24.752582 1 C s 43 -21.284393 2 C s
72 -18.487444 3 C s 15 8.771733 1 C px
74 7.173220 3 C py 102 -7.120798 4 C px
160 -6.035259 6 C px 161 -5.457901 6 C py
Vector 93 Occ=0.000000D+00 E= 4.230773D-01
MO Center= 1.3D+00, 5.2D-03, -6.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -46.693430 5 C s 72 42.940695 3 C s
43 -18.322978 2 C s 103 -16.156758 4 C py
159 10.268617 6 C s 132 -9.738284 5 C py
101 8.598490 4 C s 74 -8.211620 3 C py
44 -7.934052 2 C px 160 6.111159 6 C px
Vector 94 Occ=0.000000D+00 E= 4.330467D-01
MO Center= 5.7D-01, 5.9D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.145908 1 C s 72 -9.418216 3 C s
73 8.437543 3 C px 131 7.996494 5 C px
45 7.002581 2 C py 102 -6.865446 4 C px
161 -6.819774 6 C py 130 -6.735200 5 C s
10 5.338795 1 C s 208 4.347789 8 Na s
Vector 95 Occ=0.000000D+00 E= 4.501515D-01
MO Center= -2.2D-01, -5.1D-03, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.227564 4 C s 14 31.254620 1 C s
43 -14.741229 2 C s 159 -14.674837 6 C s
102 -13.224265 4 C px 72 -12.234335 3 C s
130 -12.282977 5 C s 15 10.090232 1 C px
161 -8.619563 6 C py 45 8.072074 2 C py
Vector 96 Occ=0.000000D+00 E= 4.691945D-01
MO Center= -6.1D-01, -2.4D-02, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.325667 3 C s 126 -5.226416 5 C s
39 4.937913 2 C s 155 -4.874106 6 C s
159 3.568535 6 C s 43 -3.346860 2 C s
64 -2.065195 3 C s 122 2.021238 5 C s
103 -1.997671 4 C py 35 -1.982834 2 C s
Vector 97 Occ=0.000000D+00 E= 4.742512D-01
MO Center= -3.0D-01, -2.7D-02, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.628438 4 C s 155 -4.466023 6 C s
39 -4.379224 2 C s 188 -4.339129 7 O s
10 -4.165086 1 C s 104 -3.079061 4 C pz
221 -2.885438 8 Na pz 159 -2.803049 6 C s
43 -2.775458 2 C s 15 -2.669697 1 C px
Vector 98 Occ=0.000000D+00 E= 4.941058D-01
MO Center= -5.2D-01, -3.5D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.754339 4 C s 159 -10.494018 6 C s
43 -10.404929 2 C s 97 -8.526437 4 C s
15 5.098443 1 C px 102 -4.885062 4 C px
10 4.505870 1 C s 126 -4.270062 5 C s
68 -4.234560 3 C s 160 -4.120674 6 C px
Vector 99 Occ=0.000000D+00 E= 5.028114D-01
MO Center= -1.2D+00, -5.1D-02, 5.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 20.131352 4 C py 72 -13.539628 3 C s
130 13.495438 5 C s 73 -12.174939 3 C px
131 11.000517 5 C px 132 10.092031 5 C py
74 8.853166 3 C py 43 -8.570181 2 C s
159 8.138161 6 C s 45 -6.342461 2 C py
center of mass
--------------
x = 0.21828255 y = 0.00935602 z = -0.09632868
moments of inertia (a.u.)
------------------
722.414334628343 -28.826004305270 428.755671010542
-28.826004305270 1325.391102636158 20.276723366317
428.755671010542 20.276723366317 1233.347389480334
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.602184 -2.380518 -2.380518 5.363220
1 0 1 0 -0.011520 -0.100173 -0.100173 0.188826
1 0 0 1 -3.133396 -1.120320 -1.120320 -0.892756
2 2 0 0 -36.012009 -262.432474 -262.432474 488.852939
2 1 1 0 -0.299567 -7.263322 -7.263322 14.227078
2 1 0 1 -11.134523 103.795640 103.795640 -218.725804
2 0 2 0 -33.765022 -111.935423 -111.935423 190.105824
2 0 1 1 -0.453726 5.088632 5.088632 -10.630991
2 0 0 2 -23.579626 -112.133650 -112.133650 200.687674
Line search:
step= 1.00 grad=-8.5D-05 hess= 2.3D-05 energy= -469.299920 mode=downhill
new step= 1.83 predicted energy= -469.299936
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.12132963 -0.11256209 0.72115187
2 C 6.0000 -1.48473493 1.12252597 0.61069623
3 C 6.0000 -0.11636173 1.20742895 0.38825195
4 C 6.0000 0.69746619 0.04404135 0.27949578
5 C 6.0000 0.01950515 -1.20220965 0.40193883
6 C 6.0000 -1.35015014 -1.26931807 0.62406726
7 O 8.0000 1.98369935 0.11523717 0.04429091
8 Na 11.0000 1.75667188 0.06817819 -2.00775246
9 H 1.0000 -3.18639345 -0.17156739 0.89954406
10 H 1.0000 -2.06256486 2.03435458 0.69715600
11 H 1.0000 0.37726336 2.17110039 0.33822727
12 H 1.0000 0.61852854 -2.10486071 0.36432840
13 H 1.0000 -1.82177540 -2.23931385 0.72150272
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 348.2471984052
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.6397231456 0.1908797499 -1.0517832479
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.52290E-07
Largest S eigenvalue : 8.52290E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.52D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 8684.6
Time prior to 1st pass: 8684.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2998930190 -8.18D+02 4.05D-04 2.91D-04 8752.9
d= 0,ls=0.0,diis 2 -469.2999348654 -4.18D-05 4.35D-05 1.16D-05 8821.2
d= 0,ls=0.0,diis 3 -469.2999345187 3.47D-07 1.77D-05 1.95D-05 8889.5
d= 0,ls=0.0,diis 4 -469.2999365506 -2.03D-06 4.43D-06 1.04D-06 8957.8
d= 0,ls=0.0,diis 5 -469.2999366471 -9.65D-08 2.44D-06 1.04D-07 9026.0
Total DFT energy = -469.299936647131
One electron energy = -1336.466856602474
Coulomb energy = 576.540638007010
Exchange-Corr. energy = -57.620916456905
Nuclear repulsion energy = 348.247198405239
Numeric. integr. density = 60.000033315764
Total iterative time = 341.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247812D+00
MO Center= 1.8D+00, 6.8D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658636 8 Na s 207 0.455121 8 Na s
205 -0.276353 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184955D+00
MO Center= 1.8D+00, 6.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.568787 8 Na px 210 0.424662 8 Na px
215 -0.278002 8 Na pz 212 -0.208109 8 Na pz
101 0.198282 4 C s
Vector 11 Occ=2.000000D+00 E=-1.184600D+00
MO Center= 1.8D+00, 6.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633872 8 Na py 211 0.473111 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182659D+00
MO Center= 1.8D+00, 6.9D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.564901 8 Na pz 212 0.423209 8 Na pz
213 0.279446 8 Na px 210 0.208763 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.472092D-01
MO Center= 1.5D+00, 9.0D-02, 8.7D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.460260 7 O s 184 0.372557 7 O s
93 0.203560 4 C s 176 -0.160202 7 O s
Vector 14 Occ=2.000000D+00 E=-8.135153D-01
MO Center= -9.3D-01, -4.7D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237680 2 C s 151 0.237903 6 C s
6 0.233760 1 C s 64 0.175647 3 C s
122 0.175754 5 C s
Vector 15 Occ=2.000000D+00 E=-7.179929D-01
MO Center= -7.4D-01, -3.6D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256911 2 C s 151 -0.256660 6 C s
64 0.242566 3 C s 122 -0.242447 5 C s
Vector 16 Occ=2.000000D+00 E=-6.904964D-01
MO Center= -7.0D-01, -3.5D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293804 1 C s 93 -0.227081 4 C s
64 -0.185651 3 C s 122 -0.185545 5 C s
180 0.163790 7 O s 184 0.163965 7 O s
Vector 17 Occ=2.000000D+00 E=-5.783907D-01
MO Center= -6.3D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.229479 3 C s 130 -0.229556 5 C s
35 0.203275 2 C s 151 -0.203294 6 C s
64 -0.198051 3 C s 122 0.197753 5 C s
103 -0.166102 4 C py
Vector 18 Occ=2.000000D+00 E=-5.559806D-01
MO Center= -7.3D-01, -3.6D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246255 4 C s 6 0.210355 1 C s
Vector 19 Occ=2.000000D+00 E=-4.811450D-01
MO Center= -1.1D+00, -5.5D-02, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.168515 1 C px 242 -0.151228 9 H s
Vector 20 Occ=2.000000D+00 E=-4.313361D-01
MO Center= -5.9D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.197637 3 C s 130 -0.197740 5 C s
103 -0.183666 4 C py 95 -0.182751 4 C py
8 -0.169859 1 C py 152 -0.168785 6 C px
36 0.161085 2 C px 65 -0.157840 3 C px
Vector 21 Occ=2.000000D+00 E=-4.265849D-01
MO Center= -5.2D-01, -2.5D-02, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.197361 4 C s
Vector 22 Occ=2.000000D+00 E=-3.928684D-01
MO Center= -8.0D-01, -3.8D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156993 6 C py
Vector 23 Occ=2.000000D+00 E=-3.816337D-01
MO Center= 3.2D-01, 2.2D-02, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.228076 7 O px 94 -0.203836 4 C px
14 -0.194221 1 C s 184 0.185755 7 O s
185 0.176973 7 O px 7 -0.167289 1 C px
177 0.160983 7 O px
Vector 24 Occ=2.000000D+00 E=-3.669156D-01
MO Center= 3.2D-01, 2.2D-02, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.275695 4 C s 96 0.215256 4 C pz
183 0.171982 7 O pz 187 0.155052 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.317709D-01
MO Center= -6.4D-01, -3.0D-02, 4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.173148 7 O px 7 0.160340 1 C px
152 -0.154193 6 C px 36 -0.152587 2 C px
Vector 26 Occ=2.000000D+00 E=-3.232285D-01
MO Center= -5.6D-01, -2.3D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.222461 3 C s 130 -0.222108 5 C s
103 -0.192375 4 C py 8 0.177910 1 C py
37 -0.153453 2 C py 95 -0.150564 4 C py
Vector 27 Occ=2.000000D+00 E=-2.954149D-01
MO Center= -3.1D-01, -1.2D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223703 7 O pz 187 0.211529 7 O pz
9 -0.190837 1 C pz 179 0.154759 7 O pz
38 -0.152365 2 C pz 154 -0.152543 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.312642D-01
MO Center= -7.2D-01, -3.4D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197332 2 C pz 154 -0.196967 6 C pz
67 0.194847 3 C pz 125 -0.194789 5 C pz
71 0.172876 3 C pz 129 -0.173470 5 C pz
42 0.161456 2 C pz 158 -0.160948 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.141212D-01
MO Center= 1.6D+00, 9.2D-02, 9.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.529909 3 C s 130 -0.530609 5 C s
186 -0.388482 7 O py 103 -0.382286 4 C py
182 -0.383245 7 O py 178 -0.268735 7 O py
73 0.198459 3 C px 99 0.189846 4 C py
131 -0.183605 5 C px
Vector 30 Occ=2.000000D+00 E=-1.754610D-01
MO Center= 8.3D-02, 9.0D-03, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.548540 4 C s 187 0.254024 7 O pz
183 0.245766 7 O pz 43 -0.208465 2 C s
159 -0.205901 6 C s 9 0.197729 1 C pz
13 0.192009 1 C pz 179 0.170633 7 O pz
67 -0.157792 3 C pz 125 -0.157533 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.142752D-02
MO Center= 1.8D+00, 5.7D-02, -3.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -1.044170 8 Na s 101 1.017876 4 C s
43 -0.486602 2 C s 159 -0.479044 6 C s
209 -0.368097 8 Na s 207 0.200501 8 Na s
73 -0.187314 3 C px 131 -0.168493 5 C px
104 -0.160679 4 C pz
Vector 32 Occ=0.000000D+00 E=-9.562056D-03
MO Center= 1.5D+00, 4.7D-02, -2.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.626277 3 C s 130 -1.605996 5 C s
103 -1.333092 4 C py 131 -0.649393 5 C px
73 0.631624 3 C px 43 0.613148 2 C s
159 -0.597307 6 C s 274 0.561774 12 H s
264 -0.558259 11 H s 223 0.436900 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.431541D-03
MO Center= 4.6D-01, -4.5D-03, -2.4D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.824959 4 C s 14 0.624369 1 C s
226 -0.577123 8 Na px 159 -0.425575 6 C s
43 -0.418540 2 C s 225 0.405608 8 Na s
264 -0.389375 11 H s 274 -0.389824 12 H s
222 -0.359089 8 Na px 102 -0.302263 4 C px
Vector 34 Occ=0.000000D+00 E= 1.572574D-03
MO Center= 2.2D+00, 1.0D-02, -5.1D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.331426 8 Na s 209 -1.185606 8 Na s
228 -0.646878 8 Na pz 208 -0.584053 8 Na s
101 0.446492 4 C s 43 -0.294439 2 C s
221 -0.289629 8 Na pz 284 0.283285 13 H s
254 0.276578 10 H s 244 0.243648 9 H s
Vector 35 Occ=0.000000D+00 E= 6.498399D-03
MO Center= 1.0D+00, 4.6D-03, 1.4D-01, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.295437 1 C s 130 -1.023582 5 C s
102 -0.999969 4 C px 72 -0.972215 3 C s
228 0.853631 8 Na pz 15 0.781783 1 C px
244 0.754275 9 H s 43 -0.716285 2 C s
159 -0.652963 6 C s 131 0.568815 5 C px
Vector 36 Occ=0.000000D+00 E= 7.492512D-03
MO Center= 6.2D-02, 1.0D-01, -4.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.710723 6 C s 43 1.679527 2 C s
72 -1.575542 3 C s 130 1.532291 5 C s
227 0.823182 8 Na py 74 0.551977 3 C py
131 -0.522429 5 C px 73 0.510193 3 C px
162 0.492175 6 C pz 46 -0.481388 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.816466D-02
MO Center= 2.2D+00, 9.3D-02, -1.3D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.069274 4 C s 222 -1.570192 8 Na px
14 1.463292 1 C s 226 1.469803 8 Na px
244 -0.980001 9 H s 159 -0.821963 6 C s
43 -0.779168 2 C s 104 -0.578423 4 C pz
15 -0.532898 1 C px 225 0.471750 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.206136D-02
MO Center= 9.5D-01, 1.2D-02, -1.3D+00, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.776351 3 C s 130 -2.753171 5 C s
103 -1.793628 4 C py 223 1.598010 8 Na py
227 -1.420885 8 Na py 73 0.793159 3 C px
161 0.766202 6 C py 131 -0.762163 5 C px
45 0.740543 2 C py 132 -0.652181 5 C py
Vector 39 Occ=0.000000D+00 E= 2.779832D-02
MO Center= 2.3D-01, 6.1D-03, -1.3D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.095089 1 C s 102 -2.250665 4 C px
244 -1.967521 9 H s 130 -1.843719 5 C s
72 -1.799956 3 C s 101 -1.794792 4 C s
224 1.801593 8 Na pz 45 1.233110 2 C py
209 1.216179 8 Na s 73 1.175710 3 C px
Vector 40 Occ=0.000000D+00 E= 3.088873D-02
MO Center= -7.8D-01, -9.0D-02, -3.2D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.924284 3 C s 130 -4.864284 5 C s
284 4.388348 13 H s 254 -4.297196 10 H s
161 3.018832 6 C py 45 2.686105 2 C py
44 -2.501729 2 C px 160 2.156352 6 C px
264 -1.587059 11 H s 16 -1.569135 1 C py
Vector 41 Occ=0.000000D+00 E= 3.127525D-02
MO Center= -8.2D-01, -3.5D-02, -3.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.002828 1 C s 244 -2.747040 9 H s
15 -1.745831 1 C px 254 -1.649983 10 H s
284 -1.542326 13 H s 43 1.310963 2 C s
159 1.247395 6 C s 45 1.203979 2 C py
161 -1.100212 6 C py 132 1.068259 5 C py
Vector 42 Occ=0.000000D+00 E= 3.435835D-02
MO Center= 6.1D-01, 1.6D-02, -1.2D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.995409 4 C s 43 -4.202224 2 C s
159 -4.160639 6 C s 15 3.803563 1 C px
244 3.777532 9 H s 14 3.258962 1 C s
224 2.349488 8 Na pz 102 -2.296394 4 C px
74 2.057218 3 C py 132 -2.005717 5 C py
Vector 43 Occ=0.000000D+00 E= 4.182624D-02
MO Center= -1.3D-01, 4.8D-03, 4.6D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.872114 4 C s 14 6.998931 1 C s
15 5.105075 1 C px 274 -4.165830 12 H s
264 -4.127593 11 H s 244 3.706255 9 H s
254 -2.851631 10 H s 43 -2.827345 2 C s
284 -2.832833 13 H s 159 -2.815251 6 C s
Vector 44 Occ=0.000000D+00 E= 5.306530D-02
MO Center= 1.3D-01, 7.1D-03, 2.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.633714 2 C s 159 -12.619245 6 C s
72 -8.911763 3 C s 130 8.859787 5 C s
274 8.119027 12 H s 264 -8.059054 11 H s
74 7.421775 3 C py 132 6.953234 5 C py
161 -6.061816 6 C py 45 -5.747623 2 C py
Vector 45 Occ=0.000000D+00 E= 6.301719D-02
MO Center= 5.7D-01, 2.3D-02, -1.8D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.285054 9 H s 254 -3.695554 10 H s
284 -3.659328 13 H s 15 3.477018 1 C px
130 -3.489823 5 C s 72 -3.390074 3 C s
14 3.028346 1 C s 209 3.019209 8 Na s
161 -2.482960 6 C py 264 2.455687 11 H s
Vector 46 Occ=0.000000D+00 E= 6.845032D-02
MO Center= -1.9D-01, -1.4D-02, -6.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.792557 4 C s 254 -4.099848 10 H s
284 -4.057350 13 H s 244 3.994674 9 H s
264 3.885854 11 H s 274 3.872526 12 H s
209 -3.301979 8 Na s 161 -2.806167 6 C py
45 2.709473 2 C py 15 2.638611 1 C px
Vector 47 Occ=0.000000D+00 E= 7.796868D-02
MO Center= 1.1D+00, 4.3D-02, -1.3D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.657151 4 C s 14 9.710084 1 C s
159 -5.221018 6 C s 43 -5.132522 2 C s
72 -4.843773 3 C s 130 -4.625058 5 C s
102 -3.954931 4 C px 161 -2.737675 6 C py
45 2.651599 2 C py 222 -2.515528 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.244506D-02
MO Center= 1.8D+00, 5.9D-02, -2.4D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.227479 2 C s 159 -3.235861 6 C s
72 -2.732285 3 C s 223 -2.652838 8 Na py
130 2.571186 5 C s 220 1.622618 8 Na py
227 1.250719 8 Na py 161 -1.132612 6 C py
45 -0.977638 2 C py 264 0.591072 11 H s
Vector 49 Occ=0.000000D+00 E= 9.185541D-02
MO Center= 4.9D-01, 1.7D-02, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.625624 1 C s 102 -4.218355 4 C px
72 -3.492548 3 C s 130 -3.192083 5 C s
131 2.842946 5 C px 73 2.712576 3 C px
104 2.308091 4 C pz 133 -1.865735 5 C pz
75 -1.854575 3 C pz 15 1.776669 1 C px
Vector 50 Occ=0.000000D+00 E= 9.900673D-02
MO Center= -5.3D-01, -1.3D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -8.329662 4 C py 72 8.002245 3 C s
130 -8.004762 5 C s 43 5.076846 2 C s
159 -4.723927 6 C s 73 4.233292 3 C px
131 -3.880219 5 C px 44 1.739455 2 C px
160 -1.689720 6 C px 132 -1.646735 5 C py
Vector 51 Occ=0.000000D+00 E= 1.005901D-01
MO Center= 1.4D+00, 6.5D-02, -8.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.772786 4 C s 159 -4.892707 6 C s
43 -4.648554 2 C s 131 -2.416899 5 C px
73 -2.261953 3 C px 14 2.219769 1 C s
208 -2.174923 8 Na s 221 -2.174558 8 Na pz
133 1.902500 5 C pz 224 1.868190 8 Na pz
Vector 52 Occ=0.000000D+00 E= 1.074485D-01
MO Center= -4.5D-01, -4.8D-02, -7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.305805 4 C s 209 3.817633 8 Na s
159 -3.772866 6 C s 43 -3.525193 2 C s
264 -2.240630 11 H s 274 -2.238297 12 H s
102 -1.607453 4 C px 224 1.525520 8 Na pz
132 -1.314815 5 C py 208 -1.295023 8 Na s
Vector 53 Occ=0.000000D+00 E= 1.146083D-01
MO Center= 3.8D-01, 9.8D-03, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.806101 1 C s 101 27.759123 4 C s
72 -13.912120 3 C s 130 -13.674765 5 C s
159 -12.549918 6 C s 43 -12.449194 2 C s
102 -10.651099 4 C px 15 9.865684 1 C px
161 -6.583374 6 C py 45 6.486500 2 C py
Vector 54 Occ=0.000000D+00 E= 1.228455D-01
MO Center= -1.3D+00, -5.7D-02, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.629570 6 C s 43 11.371231 2 C s
72 -6.504787 3 C s 130 6.234132 5 C s
44 5.988647 2 C px 103 -5.836009 4 C py
160 -5.765110 6 C px 131 -4.988335 5 C px
73 4.831653 3 C px 284 -3.529143 13 H s
Vector 55 Occ=0.000000D+00 E= 1.341634D-01
MO Center= -2.4D+00, -1.4D-01, 6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.689194 4 C s 43 -18.237225 2 C s
159 -17.910159 6 C s 15 12.576643 1 C px
244 10.540748 9 H s 14 8.982950 1 C s
132 -8.194777 5 C py 74 7.445310 3 C py
130 -5.711636 5 C s 72 -4.881255 3 C s
Vector 56 Occ=0.000000D+00 E= 1.371225D-01
MO Center= -1.3D+00, -6.5D-02, 6.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.279955 3 C s 130 -44.401672 5 C s
43 -19.423997 2 C s 159 19.409300 6 C s
103 -17.199881 4 C py 161 12.328979 6 C py
45 11.792650 2 C py 132 -10.758231 5 C py
74 -10.569357 3 C py 254 -8.991311 10 H s
Vector 57 Occ=0.000000D+00 E= 1.435820D-01
MO Center= -4.6D-01, -6.5D-02, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.593202 5 C s 159 -13.603493 6 C s
43 13.461887 2 C s 72 -13.485067 3 C s
74 7.565664 3 C py 132 7.386039 5 C py
16 -6.844473 1 C py 274 6.095885 12 H s
264 -5.885508 11 H s 103 5.820397 4 C py
Vector 58 Occ=0.000000D+00 E= 1.453298D-01
MO Center= 4.3D-01, 5.8D-02, -8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.432531 4 C s 104 -6.797194 4 C pz
43 -6.064779 2 C s 131 -6.089882 5 C px
73 -5.537784 3 C px 264 5.480517 11 H s
274 5.251024 12 H s 159 -5.210432 6 C s
75 4.375312 3 C pz 133 4.390338 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.480515D-01
MO Center= -1.1D+00, -3.7D-02, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.482485 1 C s 101 7.200537 4 C s
45 4.626400 2 C py 254 -4.608386 10 H s
284 -4.522082 13 H s 161 -4.430413 6 C py
130 -2.412393 5 C s 264 -2.384595 11 H s
274 -2.345375 12 H s 72 -2.283573 3 C s
Vector 60 Occ=0.000000D+00 E= 1.520575D-01
MO Center= -1.2D+00, -8.2D-02, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.557133 4 C s 14 18.408490 1 C s
43 -9.124203 2 C s 159 -8.298002 6 C s
130 -7.699178 5 C s 72 -6.811854 3 C s
15 5.621210 1 C px 45 4.431503 2 C py
17 -4.180354 1 C pz 161 -4.182916 6 C py
Vector 61 Occ=0.000000D+00 E= 1.538499D-01
MO Center= -3.8D-01, -5.0D-03, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.676321 3 C s 130 -20.582851 5 C s
103 -16.754078 4 C py 159 13.914653 6 C s
43 -13.454832 2 C s 16 9.099502 1 C py
73 7.297368 3 C px 131 -6.562544 5 C px
132 -4.591863 5 C py 160 -4.047588 6 C px
Vector 62 Occ=0.000000D+00 E= 1.570185D-01
MO Center= 3.7D-01, -7.1D-02, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.367542 6 C s 43 37.123120 2 C s
72 -22.690568 3 C s 130 22.651395 5 C s
74 14.145682 3 C py 132 13.552875 5 C py
161 -13.336663 6 C py 45 -13.064670 2 C py
274 11.209497 12 H s 264 -10.825712 11 H s
Vector 63 Occ=0.000000D+00 E= 1.586154D-01
MO Center= -5.7D-01, 6.7D-02, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.848432 1 C px 14 10.065228 1 C s
101 7.878558 4 C s 244 5.536500 9 H s
73 5.292566 3 C px 102 -5.310417 4 C px
131 5.286340 5 C px 72 -4.542924 3 C s
264 -4.311925 11 H s 74 4.165975 3 C py
Vector 64 Occ=0.000000D+00 E= 1.702138D-01
MO Center= 4.1D-01, 3.0D-02, 5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.051565 4 C s 102 6.569234 4 C px
159 -3.946841 6 C s 43 -3.790666 2 C s
209 -3.650982 8 Na s 73 -3.388370 3 C px
131 -3.243489 5 C px 221 -3.177820 8 Na pz
208 -2.964824 8 Na s 188 -2.879168 7 O s
Vector 65 Occ=0.000000D+00 E= 1.744647D-01
MO Center= -2.0D-01, 1.3D-02, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.562871 4 C py 131 14.176751 5 C px
73 -14.055651 3 C px 43 -9.386839 2 C s
159 8.898575 6 C s 72 -8.064693 3 C s
130 7.661831 5 C s 16 -7.507987 1 C py
44 -7.262467 2 C px 160 6.953003 6 C px
Vector 66 Occ=0.000000D+00 E= 1.819478D-01
MO Center= -1.3D+00, -8.2D-02, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.807227 1 C s 15 10.041943 1 C px
161 -8.900305 6 C py 244 8.796998 9 H s
130 -8.721284 5 C s 45 8.601342 2 C py
254 -8.582034 10 H s 284 -8.603971 13 H s
72 -8.494978 3 C s 274 7.028282 12 H s
Vector 67 Occ=0.000000D+00 E= 1.912343D-01
MO Center= -2.2D-01, -2.7D-02, -8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.671542 1 C s 72 -25.478521 3 C s
130 -24.253777 5 C s 101 -21.587354 4 C s
160 13.752773 6 C px 44 12.868899 2 C px
73 10.654851 3 C px 131 10.591123 5 C px
159 10.400947 6 C s 43 10.021725 2 C s
Vector 68 Occ=0.000000D+00 E= 1.978316D-01
MO Center= -6.2D-01, -3.0D-02, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.396895 5 C s 72 50.220671 3 C s
103 -32.480342 4 C py 132 -16.963991 5 C py
73 16.446300 3 C px 43 16.323182 2 C s
159 -15.958762 6 C s 74 -15.497433 3 C py
131 -14.065874 5 C px 16 -11.792777 1 C py
Vector 69 Occ=0.000000D+00 E= 2.031331D-01
MO Center= 4.8D-01, 4.1D-03, -9.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.493098 1 C s 72 -22.156890 3 C s
130 -20.957488 5 C s 160 14.062500 6 C px
131 13.387193 5 C px 73 12.758631 3 C px
44 12.446336 2 C px 45 11.658283 2 C py
161 -10.273296 6 C py 159 8.403105 6 C s
Vector 70 Occ=0.000000D+00 E= 2.153316D-01
MO Center= -7.1D-01, -1.7D-02, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.623199 4 C s 43 -23.728347 2 C s
73 -14.218300 3 C px 14 -13.854661 1 C s
159 -10.457825 6 C s 44 -10.352208 2 C px
130 9.712477 5 C s 160 -8.901828 6 C px
72 8.139779 3 C s 131 -7.848810 5 C px
Vector 71 Occ=0.000000D+00 E= 2.160912D-01
MO Center= 1.5D-01, 4.0D-03, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -68.627967 6 C s 43 66.489622 2 C s
103 -44.204079 4 C py 73 30.953976 3 C px
131 -31.060675 5 C px 132 -12.212470 5 C py
160 -11.583181 6 C px 44 10.662365 2 C px
72 9.521170 3 C s 130 -8.500173 5 C s
Vector 72 Occ=0.000000D+00 E= 2.302764D-01
MO Center= -3.1D-01, -1.1D-02, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 69.769164 1 C s 101 58.771377 4 C s
72 -36.584233 3 C s 130 -34.393196 5 C s
159 -32.009823 6 C s 43 -30.759963 2 C s
15 17.042607 1 C px 102 -15.597534 4 C px
161 -9.992487 6 C py 45 9.930545 2 C py
Vector 73 Occ=0.000000D+00 E= 2.385787D-01
MO Center= -2.4D-01, -1.3D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 86.684887 4 C s 159 -40.822741 6 C s
43 -40.481049 2 C s 14 22.518592 1 C s
132 -15.233878 5 C py 74 13.533568 3 C py
44 -12.815346 2 C px 160 -12.820130 6 C px
73 -12.675313 3 C px 102 -11.684293 4 C px
Vector 74 Occ=0.000000D+00 E= 2.575563D-01
MO Center= 6.7D-01, 3.7D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 51.122115 4 C py 16 -46.216366 1 C py
73 -36.890177 3 C px 130 35.236455 5 C s
72 -34.302435 3 C s 160 34.350791 6 C px
131 32.768158 5 C px 44 -31.571460 2 C px
45 -31.250347 2 C py 132 30.892116 5 C py
Vector 75 Occ=0.000000D+00 E= 2.614585D-01
MO Center= 1.1D+00, 4.2D-02, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.986734 1 C s 131 10.863898 5 C px
102 -10.007469 4 C px 73 8.765133 3 C px
72 -8.240737 3 C s 161 -8.250314 6 C py
45 7.140928 2 C py 43 6.282930 2 C s
130 -6.309615 5 C s 159 5.857845 6 C s
Vector 76 Occ=0.000000D+00 E= 2.634862D-01
MO Center= -9.5D-01, -5.2D-02, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 79.328598 1 C py 160 -76.855680 6 C px
44 72.913634 2 C px 73 67.744364 3 C px
72 -65.314750 3 C s 130 65.640457 5 C s
131 -64.619601 5 C px 103 -56.545172 4 C py
45 38.934624 2 C py 132 -31.055310 5 C py
Vector 77 Occ=0.000000D+00 E= 2.799825D-01
MO Center= 9.0D-01, 4.8D-02, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.743499 4 C s 159 -25.979987 6 C s
43 -24.749905 2 C s 14 -18.415013 1 C s
73 -15.389115 3 C px 131 -14.941488 5 C px
160 -11.158790 6 C px 44 -10.305274 2 C px
130 8.056252 5 C s 132 -6.878920 5 C py
Vector 78 Occ=0.000000D+00 E= 2.861794D-01
MO Center= 8.7D-01, 2.7D-02, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.501595 4 C s 14 -15.144401 1 C s
43 -10.476319 2 C s 159 -9.712038 6 C s
72 8.873948 3 C s 130 7.429493 5 C s
160 -7.054251 6 C px 161 5.725771 6 C py
132 -5.659066 5 C py 131 -4.901995 5 C px
Vector 79 Occ=0.000000D+00 E= 2.934941D-01
MO Center= 3.6D-01, 1.2D-02, -8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 37.950038 4 C py 73 -32.743015 3 C px
131 31.928470 5 C px 72 -27.581598 3 C s
130 27.699200 5 C s 45 -19.326095 2 C py
132 19.038064 5 C py 161 -17.996159 6 C py
160 16.940134 6 C px 16 -16.138226 1 C py
Vector 80 Occ=0.000000D+00 E= 2.959983D-01
MO Center= 1.3D-02, -4.8D-02, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.312682 4 C s 43 -12.071115 2 C s
15 11.417505 1 C px 74 10.487328 3 C py
132 -9.284826 5 C py 44 -7.637156 2 C px
159 -7.307363 6 C s 160 -6.789066 6 C px
244 6.491417 9 H s 73 -5.899460 3 C px
Vector 81 Occ=0.000000D+00 E= 3.018758D-01
MO Center= -2.4D-01, -4.0D-03, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -43.597676 2 C s 159 42.699730 6 C s
16 42.450658 1 C py 103 -30.495444 4 C py
130 -29.900977 5 C s 132 -29.830848 5 C py
160 -28.826995 6 C px 74 -28.192752 3 C py
72 27.962046 3 C s 44 26.831745 2 C px
Vector 82 Occ=0.000000D+00 E= 3.057223D-01
MO Center= -6.2D-01, -2.1D-02, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.074926 4 C s 14 23.852781 1 C s
72 -12.668983 3 C s 159 -12.472775 6 C s
15 8.963550 1 C px 161 -8.575031 6 C py
43 -7.640468 2 C s 130 -7.616512 5 C s
97 -5.681544 4 C s 45 5.095909 2 C py
Vector 83 Occ=0.000000D+00 E= 3.191224D-01
MO Center= -2.8D-01, 2.9D-03, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.815090 2 C py 161 -9.753396 6 C py
130 -9.679651 5 C s 14 9.532567 1 C s
101 9.057289 4 C s 72 -8.493373 3 C s
15 8.230390 1 C px 254 -7.349223 10 H s
284 -7.291888 13 H s 74 -6.894926 3 C py
Vector 84 Occ=0.000000D+00 E= 3.224714D-01
MO Center= -1.5D+00, -9.1D-02, 5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.156105 2 C s 159 -36.950253 6 C s
72 -32.474111 3 C s 130 32.409690 5 C s
44 24.514207 2 C px 160 -23.345725 6 C px
131 -22.524783 5 C px 73 22.052884 3 C px
103 -15.707425 4 C py 16 14.163486 1 C py
Vector 85 Occ=0.000000D+00 E= 3.395992D-01
MO Center= 2.7D-01, 1.4D-02, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.427757 4 C s 15 12.774019 1 C px
159 -9.126372 6 C s 43 -8.448571 2 C s
244 7.651841 9 H s 160 -7.356498 6 C px
44 -6.491872 2 C px 243 4.367011 9 H s
132 -4.237580 5 C py 74 3.674512 3 C py
Vector 86 Occ=0.000000D+00 E= 3.580709D-01
MO Center= -2.3D-02, 6.7D-03, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 65.223101 1 C s 72 -31.697490 3 C s
130 -31.031908 5 C s 15 20.291598 1 C px
101 17.467632 4 C s 131 16.006994 5 C px
73 15.246155 3 C px 102 -14.496565 4 C px
45 13.084487 2 C py 161 -12.335083 6 C py
Vector 87 Occ=0.000000D+00 E= 3.612988D-01
MO Center= 1.3D+00, 8.1D-02, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 28.646395 4 C py 130 23.963734 5 C s
72 -22.476307 3 C s 73 -15.723442 3 C px
131 15.082426 5 C px 159 14.375747 6 C s
43 -13.739989 2 C s 68 -5.611506 3 C s
126 5.507098 5 C s 264 5.168260 11 H s
Vector 88 Occ=0.000000D+00 E= 3.784541D-01
MO Center= -6.0D-01, -2.9D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.562903 3 C s 130 -46.740516 5 C s
43 -25.686992 2 C s 159 25.680808 6 C s
132 -24.298257 5 C py 74 -23.970181 3 C py
103 -20.599126 4 C py 45 17.397245 2 C py
161 17.153077 6 C py 264 8.847475 11 H s
Vector 89 Occ=0.000000D+00 E= 3.806182D-01
MO Center= 1.7D+00, 9.2D-02, -8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.482942 4 C s 43 -12.704711 2 C s
159 -12.427828 6 C s 14 -9.426582 1 C s
73 -7.657645 3 C px 132 -7.207436 5 C py
130 7.022246 5 C s 72 6.752682 3 C s
131 -6.605621 5 C px 102 6.529712 4 C px
Vector 90 Occ=0.000000D+00 E= 4.012552D-01
MO Center= 3.3D-01, 2.7D-03, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.126668 6 C s 43 13.862080 2 C s
161 -9.811261 6 C py 45 -9.698780 2 C py
103 -6.576427 4 C py 130 -5.707524 5 C s
72 5.512025 3 C s 16 -4.889812 1 C py
254 4.749280 10 H s 284 -4.760958 13 H s
Vector 91 Occ=0.000000D+00 E= 4.065799D-01
MO Center= 1.3D+00, 7.5D-02, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.554861 1 C s 101 25.580774 4 C s
130 -12.458730 5 C s 72 -11.295189 3 C s
43 -11.174900 2 C s 159 -10.904216 6 C s
188 -8.521382 7 O s 45 6.617233 2 C py
161 -6.592465 6 C py 15 4.922262 1 C px
Vector 92 Occ=0.000000D+00 E= 4.210258D-01
MO Center= 3.8D-01, 4.2D-02, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.531209 4 C s 14 26.078239 1 C s
159 -25.913790 6 C s 43 -21.559507 2 C s
72 -17.587161 3 C s 15 8.660664 1 C px
102 -7.373650 4 C px 74 6.606389 3 C py
161 -5.859839 6 C py 160 -5.769675 6 C px
Vector 93 Occ=0.000000D+00 E= 4.235888D-01
MO Center= 1.3D+00, -8.5D-03, -7.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -45.933778 5 C s 72 42.613735 3 C s
43 -17.280158 2 C s 103 -15.351682 4 C py
159 10.782213 6 C s 132 -8.916864 5 C py
44 -8.240397 2 C px 74 -7.917370 3 C py
101 7.113063 4 C s 160 6.845489 6 C px
Vector 94 Occ=0.000000D+00 E= 4.331759D-01
MO Center= 6.2D-01, 6.7D-02, -7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.000878 1 C s 72 -9.081055 3 C s
73 8.786013 3 C px 131 8.189763 5 C px
45 6.780456 2 C py 102 -6.539823 4 C px
161 -6.508140 6 C py 130 -5.984742 5 C s
10 5.055822 1 C s 43 4.721682 2 C s
Vector 95 Occ=0.000000D+00 E= 4.503486D-01
MO Center= -2.4D-01, -5.9D-03, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.445363 4 C s 14 30.807579 1 C s
43 -14.302436 2 C s 159 -14.252430 6 C s
102 -13.160282 4 C px 72 -12.004237 3 C s
130 -12.011471 5 C s 15 9.862345 1 C px
161 -8.532597 6 C py 45 8.000940 2 C py
Vector 96 Occ=0.000000D+00 E= 4.694428D-01
MO Center= -6.1D-01, -1.9D-02, 3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.387314 3 C s 126 -5.244856 5 C s
39 4.963549 2 C s 155 -4.847802 6 C s
159 3.501380 6 C s 43 -3.256721 2 C s
64 -2.086796 3 C s 122 2.022717 5 C s
35 -1.988336 2 C s 151 1.955881 6 C s
Vector 97 Occ=0.000000D+00 E= 4.725207D-01
MO Center= -2.7D-01, -3.2D-02, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.427582 4 C s 155 -4.342704 6 C s
188 -4.257889 7 O s 39 -4.190421 2 C s
10 -4.160044 1 C s 15 -3.109736 1 C px
104 -3.095664 4 C pz 221 -2.832575 8 Na pz
126 -2.588994 5 C s 244 -2.521144 9 H s
Vector 98 Occ=0.000000D+00 E= 4.936182D-01
MO Center= -5.4D-01, -3.6D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.840864 4 C s 159 -10.059043 6 C s
43 -10.008126 2 C s 97 -8.354185 4 C s
15 5.022660 1 C px 102 -4.943975 4 C px
10 4.658929 1 C s 126 -4.327291 5 C s
14 -4.281229 1 C s 68 -4.291290 3 C s
Vector 99 Occ=0.000000D+00 E= 5.035129D-01
MO Center= -1.2D+00, -4.8D-02, 5.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 20.365856 4 C py 72 -13.714938 3 C s
130 13.674971 5 C s 73 -12.216401 3 C px
131 11.052012 5 C px 132 10.214353 5 C py
74 8.967115 3 C py 43 -8.504192 2 C s
159 8.122426 6 C s 45 -6.399908 2 C py
center of mass
--------------
x = 0.22354268 y = 0.00939414 z = -0.09931694
moments of inertia (a.u.)
------------------
724.186610526618 -28.998936854751 434.678862087233
-28.998936854751 1333.887439536916 20.359410039929
434.678862087233 20.359410039929 1240.028745093123
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.647606 -2.496058 -2.496058 5.639723
1 0 1 0 -0.010981 -0.100930 -0.100930 0.190880
1 0 0 1 -3.143796 -1.046007 -1.046007 -1.051783
2 2 0 0 -35.742138 -263.994148 -263.994148 492.246157
2 1 1 0 -0.293413 -7.305949 -7.305949 14.318485
2 1 0 1 -11.311859 105.204981 105.204981 -221.721821
2 0 2 0 -33.783083 -111.914450 -111.914450 190.045817
2 0 1 1 -0.454709 5.108962 5.108962 -10.672633
2 0 0 2 -23.519702 -112.566819 -112.566819 201.613937
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.008732 -0.212712 1.362779 0.000327 0.000010 -0.001235
2 C -2.805742 2.121267 1.154049 -0.000256 -0.000046 0.001549
3 C -0.219892 2.281710 0.733690 -0.000794 0.000047 -0.000524
4 C 1.318020 0.083226 0.528170 0.002073 0.000071 -0.003502
5 C 0.036859 -2.271847 0.759554 -0.000807 -0.000148 -0.000450
6 C -2.551414 -2.398663 1.179316 -0.000258 0.000035 0.001530
7 O 3.748648 0.217767 0.083698 -0.000721 -0.000070 0.000315
8 Na 3.319629 0.128838 -3.794102 -0.000529 0.000050 0.002512
9 H -6.021411 -0.324215 1.699892 -0.000375 -0.000023 0.000205
10 H -3.897682 3.844373 1.317434 0.000303 -0.000212 -0.000258
11 H 0.712924 4.102785 0.639157 0.000388 -0.000116 0.000053
12 H 1.168849 -3.977610 0.688481 0.000375 0.000165 0.000060
13 H -3.442656 -4.231690 1.363442 0.000276 0.000238 -0.000255
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 177.98 |
----------------------------------------
| WALL | 0.15 | 178.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -469.29993665 -7.8D-05 0.00155 0.00029 0.01935 0.10100 9262.5
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39388 -0.00009
2 Stretch 1 6 1.39364 -0.00010
3 Stretch 1 9 1.08151 0.00040
4 Stretch 2 3 1.38893 0.00012
5 Stretch 2 10 1.08296 -0.00036
6 Stretch 3 4 1.42394 0.00004
7 Stretch 3 11 1.08390 0.00007
8 Stretch 4 5 1.42400 0.00006
9 Stretch 4 7 1.30950 -0.00088
10 Stretch 4 8 2.52071 -0.00155
11 Stretch 5 6 1.38917 0.00011
12 Stretch 5 12 1.08398 0.00007
13 Stretch 6 13 1.08297 -0.00036
14 Stretch 7 8 2.06510 -0.00109
15 Bend 1 2 3 121.11804 0.00004
16 Bend 1 2 10 119.73916 0.00007
17 Bend 1 6 5 121.10611 0.00004
18 Bend 1 6 13 119.74825 0.00007
19 Bend 2 1 6 118.50446 -0.00002
20 Bend 2 1 9 120.74220 0.00001
21 Bend 2 3 4 121.69250 0.00007
22 Bend 2 3 11 120.69151 0.00017
23 Bend 3 2 10 119.14270 -0.00012
24 Bend 3 4 5 115.87218 -0.00022
25 Bend 3 4 7 122.05108 0.00011
26 Bend 3 4 8 107.55596 0.00010
27 Bend 4 3 11 117.55405 -0.00025
28 Bend 4 5 6 121.69760 0.00007
29 Bend 4 5 12 117.56110 -0.00025
30 Bend 4 7 8 93.97136 -0.00010
31 Bend 4 8 7 31.21476 -0.00003
32 Bend 5 4 7 122.05044 0.00012
33 Bend 5 4 8 106.64603 0.00013
34 Bend 5 6 13 119.14560 -0.00011
35 Bend 6 1 9 120.74030 0.00001
36 Bend 6 5 12 120.67512 0.00017
37 Bend 7 4 8 54.81388 0.00013
38 Torsion 1 2 3 4 -0.76853 -0.00011
39 Torsion 1 2 3 11 -177.83579 0.00003
40 Torsion 1 6 5 4 0.74333 0.00011
41 Torsion 1 6 5 12 177.71230 -0.00003
42 Torsion 2 1 6 5 -0.96909 -0.00019
43 Torsion 2 1 6 13 179.10515 -0.00007
44 Torsion 2 3 4 5 0.49081 0.00002
45 Torsion 2 3 4 7 178.66079 0.00032
46 Torsion 2 3 4 8 119.65764 0.00012
47 Torsion 3 2 1 6 0.98166 0.00019
48 Torsion 3 2 1 9 179.67780 0.00003
49 Torsion 3 4 5 6 -0.47841 -0.00002
50 Torsion 3 4 5 12 -177.53788 0.00010
51 Torsion 3 4 7 8 -89.65624 -0.00014
52 Torsion 3 4 8 7 117.25645 0.00007
53 Torsion 4 3 2 10 179.34795 0.00001
54 Torsion 4 5 6 13 -179.33047 -0.00001
55 Torsion 5 4 3 11 177.64629 -0.00011
56 Torsion 5 4 7 8 88.40101 0.00018
57 Torsion 5 4 8 7 -117.83324 -0.00006
58 Torsion 5 6 1 9 -179.66526 -0.00003
59 Torsion 6 1 2 10 -179.13551 0.00007
60 Torsion 6 5 4 7 -178.64840 -0.00032
61 Torsion 6 5 4 8 -120.14177 -0.00010
62 Torsion 7 4 3 11 -4.18373 0.00020
63 Torsion 7 4 5 12 4.29213 -0.00020
64 Torsion 8 4 3 11 -63.18688 -0.00001
65 Torsion 8 4 5 12 62.79876 0.00002
66 Torsion 9 1 2 10 -0.43936 -0.00009
67 Torsion 9 1 6 13 0.40898 0.00009
68 Torsion 10 2 3 11 2.28069 0.00015
69 Torsion 12 5 6 13 -2.36149 -0.00015
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.47791E-07
Largest S eigenvalue : 8.47791E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.48D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 9233.5
Time prior to 1st pass: 9233.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2999604962 -8.17D+02 1.67D-04 5.37D-05 9301.5
d= 0,ls=0.0,diis 2 -469.2999687766 -8.28D-06 2.24D-05 5.38D-06 9369.5
d= 0,ls=0.0,diis 3 -469.2999684881 2.88D-07 2.12D-05 7.60D-06 9437.5
d= 0,ls=0.0,diis 4 -469.2999693659 -8.78D-07 5.04D-06 7.52D-07 9505.5
Total DFT energy = -469.299969365855
One electron energy = -1336.115724489816
Coulomb energy = 576.369721422036
Exchange-Corr. energy = -57.620423926636
Nuclear repulsion energy = 348.066457628562
Numeric. integr. density = 60.000032394538
Total iterative time = 272.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247790D+00
MO Center= 1.8D+00, 6.8D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658635 8 Na s 207 0.455123 8 Na s
205 -0.276353 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184927D+00
MO Center= 1.8D+00, 6.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.573472 8 Na px 210 0.428160 8 Na px
215 -0.268349 8 Na pz 212 -0.200887 8 Na pz
101 0.197121 4 C s
Vector 11 Occ=2.000000D+00 E=-1.184581D+00
MO Center= 1.8D+00, 6.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633876 8 Na py 211 0.473116 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182618D+00
MO Center= 1.8D+00, 6.8D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.569572 8 Na pz 212 0.426711 8 Na pz
213 0.269742 8 Na px 210 0.201507 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.465157D-01
MO Center= 1.5D+00, 9.0D-02, 8.6D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.460370 7 O s 184 0.372449 7 O s
93 0.203316 4 C s 176 -0.160212 7 O s
Vector 14 Occ=2.000000D+00 E=-8.132876D-01
MO Center= -9.3D-01, -4.7D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237580 2 C s 151 0.237819 6 C s
6 0.233729 1 C s 64 0.175613 3 C s
122 0.175736 5 C s
Vector 15 Occ=2.000000D+00 E=-7.178887D-01
MO Center= -7.4D-01, -3.6D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256862 2 C s 151 -0.256576 6 C s
64 0.242677 3 C s 122 -0.242585 5 C s
Vector 16 Occ=2.000000D+00 E=-6.902502D-01
MO Center= -7.1D-01, -3.5D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293811 1 C s 93 -0.227189 4 C s
64 -0.185610 3 C s 122 -0.185451 5 C s
180 0.163941 7 O s 184 0.163868 7 O s
Vector 17 Occ=2.000000D+00 E=-5.782676D-01
MO Center= -6.3D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.229302 3 C s 130 -0.229405 5 C s
35 0.203326 2 C s 151 -0.203365 6 C s
64 -0.198104 3 C s 122 0.197778 5 C s
103 -0.165960 4 C py
Vector 18 Occ=2.000000D+00 E=-5.557691D-01
MO Center= -7.3D-01, -3.6D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246505 4 C s 6 0.210206 1 C s
Vector 19 Occ=2.000000D+00 E=-4.809936D-01
MO Center= -1.1D+00, -5.5D-02, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.168354 1 C px 242 -0.151215 9 H s
Vector 20 Occ=2.000000D+00 E=-4.311101D-01
MO Center= -5.9D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.198026 3 C s 130 -0.198176 5 C s
103 -0.184152 4 C py 95 -0.182969 4 C py
8 -0.169575 1 C py 152 -0.168709 6 C px
36 0.161001 2 C px 65 -0.157936 3 C px
Vector 21 Occ=2.000000D+00 E=-4.265234D-01
MO Center= -5.3D-01, -2.5D-02, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.197169 4 C s
Vector 22 Occ=2.000000D+00 E=-3.928810D-01
MO Center= -7.9D-01, -3.8D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156635 6 C py
Vector 23 Occ=2.000000D+00 E=-3.813343D-01
MO Center= 3.2D-01, 2.2D-02, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.228032 7 O px 94 -0.203791 4 C px
14 -0.193795 1 C s 184 0.185296 7 O s
185 0.177222 7 O px 7 -0.167706 1 C px
177 0.160932 7 O px
Vector 24 Occ=2.000000D+00 E=-3.665548D-01
MO Center= 3.2D-01, 2.2D-02, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.277337 4 C s 96 0.214987 4 C pz
183 0.171746 7 O pz 187 0.155021 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.314978D-01
MO Center= -6.4D-01, -2.9D-02, 4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.173347 7 O px 7 0.160133 1 C px
152 -0.154222 6 C px 36 -0.152612 2 C px
Vector 26 Occ=2.000000D+00 E=-3.231056D-01
MO Center= -5.7D-01, -2.3D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.223321 3 C s 130 -0.222970 5 C s
103 -0.191875 4 C py 8 0.178309 1 C py
37 -0.153870 2 C py 95 -0.150386 4 C py
Vector 27 Occ=2.000000D+00 E=-2.950732D-01
MO Center= -3.0D-01, -1.2D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223979 7 O pz 187 0.211817 7 O pz
9 -0.190649 1 C pz 179 0.154964 7 O pz
38 -0.152234 2 C pz 154 -0.152419 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.311105D-01
MO Center= -7.2D-01, -3.4D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197353 2 C pz 154 -0.196971 6 C pz
67 0.194776 3 C pz 125 -0.194729 5 C pz
71 0.172654 3 C pz 129 -0.173278 5 C pz
42 0.161477 2 C pz 158 -0.160948 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.140066D-01
MO Center= 1.6D+00, 9.2D-02, 8.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.534786 3 C s 130 -0.535632 5 C s
186 -0.388737 7 O py 103 -0.384536 4 C py
182 -0.383400 7 O py 178 -0.268859 7 O py
73 0.198713 3 C px 99 0.190182 4 C py
131 -0.183575 5 C px
Vector 30 Occ=2.000000D+00 E=-1.752365D-01
MO Center= 8.3D-02, 9.2D-03, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.548683 4 C s 187 0.253936 7 O pz
183 0.245678 7 O pz 43 -0.207889 2 C s
159 -0.205191 6 C s 9 0.197681 1 C pz
13 0.192075 1 C pz 179 0.170583 7 O pz
67 -0.157804 3 C pz 125 -0.157526 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.156020D-02
MO Center= 1.9D+00, 5.7D-02, -3.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -1.042970 8 Na s 101 1.009720 4 C s
43 -0.481511 2 C s 159 -0.473488 6 C s
209 -0.365471 8 Na s 207 0.200617 8 Na s
73 -0.184884 3 C px 131 -0.165802 5 C px
104 -0.157326 4 C pz
Vector 32 Occ=0.000000D+00 E=-9.541246D-03
MO Center= 1.5D+00, 4.6D-02, -2.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.636599 3 C s 130 -1.615408 5 C s
103 -1.352737 4 C py 131 -0.661197 5 C px
73 0.643666 3 C px 43 0.619063 2 C s
159 -0.602473 6 C s 274 0.564290 12 H s
264 -0.560667 11 H s 223 0.437695 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.461745D-03
MO Center= 5.0D-01, -3.3D-03, -2.4D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.812081 4 C s 14 0.623220 1 C s
226 -0.576140 8 Na px 159 -0.418383 6 C s
43 -0.408569 2 C s 225 0.398813 8 Na s
264 -0.386751 11 H s 274 -0.386487 12 H s
222 -0.360722 8 Na px 102 -0.302149 4 C px
Vector 34 Occ=0.000000D+00 E= 1.523523D-03
MO Center= 2.2D+00, 3.8D-03, -5.1D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.329304 8 Na s 209 -1.182537 8 Na s
228 -0.649906 8 Na pz 208 -0.583101 8 Na s
101 0.427432 4 C s 43 -0.289467 2 C s
221 -0.287169 8 Na pz 284 0.283258 13 H s
254 0.277233 10 H s 244 0.239687 9 H s
Vector 35 Occ=0.000000D+00 E= 6.498488D-03
MO Center= 1.0D+00, 1.1D-02, 1.6D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.310013 1 C s 130 -1.023791 5 C s
102 -1.008243 4 C px 72 -0.985047 3 C s
228 0.849066 8 Na pz 15 0.783840 1 C px
244 0.753906 9 H s 43 -0.709304 2 C s
159 -0.660781 6 C s 131 0.571844 5 C px
Vector 36 Occ=0.000000D+00 E= 7.633585D-03
MO Center= 6.5D-02, 1.0D-01, -4.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.702234 6 C s 43 1.676567 2 C s
72 -1.583072 3 C s 130 1.546770 5 C s
227 0.827325 8 Na py 74 0.547504 3 C py
131 -0.522484 5 C px 73 0.508172 3 C px
162 0.492653 6 C pz 46 -0.481769 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.813093D-02
MO Center= 2.2D+00, 9.2D-02, -1.3D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.078313 4 C s 222 -1.568951 8 Na px
14 1.487766 1 C s 226 1.471101 8 Na px
244 -0.969280 9 H s 159 -0.824082 6 C s
43 -0.781056 2 C s 104 -0.567211 4 C pz
15 -0.518691 1 C px 225 0.469677 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.203650D-02
MO Center= 9.5D-01, 1.2D-02, -1.3D+00, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.756825 3 C s 130 -2.730777 5 C s
103 -1.772343 4 C py 223 1.592419 8 Na py
227 -1.418349 8 Na py 73 0.775057 3 C px
161 0.753778 6 C py 131 -0.747104 5 C px
45 0.724209 2 C py 132 -0.639364 5 C py
Vector 39 Occ=0.000000D+00 E= 2.780442D-02
MO Center= 2.6D-01, 7.6D-03, -1.4D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.217331 1 C s 102 -2.284272 4 C px
244 -1.978288 9 H s 130 -1.880480 5 C s
72 -1.832351 3 C s 224 1.831786 8 Na pz
101 -1.722422 4 C s 45 1.274851 2 C py
209 1.213164 8 Na s 73 1.185232 3 C px
Vector 40 Occ=0.000000D+00 E= 3.090982D-02
MO Center= -7.8D-01, -8.6D-02, -3.1D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.944539 3 C s 130 -4.883312 5 C s
284 4.375635 13 H s 254 -4.290560 10 H s
161 2.997569 6 C py 45 2.666849 2 C py
44 -2.509926 2 C px 160 2.169405 6 C px
264 -1.599246 11 H s 16 -1.582706 1 C py
Vector 41 Occ=0.000000D+00 E= 3.134805D-02
MO Center= -8.2D-01, -3.9D-02, -3.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.881877 1 C s 244 -2.715820 9 H s
15 -1.738823 1 C px 254 -1.625617 10 H s
284 -1.542386 13 H s 43 1.296129 2 C s
159 1.239177 6 C s 45 1.164985 2 C py
161 -1.079634 6 C py 132 1.059398 5 C py
Vector 42 Occ=0.000000D+00 E= 3.436182D-02
MO Center= 5.9D-01, 1.4D-02, -1.2D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.022654 4 C s 43 -4.194638 2 C s
159 -4.149998 6 C s 15 3.797149 1 C px
244 3.778383 9 H s 14 3.212230 1 C s
224 2.329825 8 Na pz 102 -2.271201 4 C px
74 2.061553 3 C py 132 -2.012863 5 C py
Vector 43 Occ=0.000000D+00 E= 4.186802D-02
MO Center= -1.3D-01, 5.4D-03, 4.6D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.893289 4 C s 14 6.978321 1 C s
15 5.109429 1 C px 274 -4.179633 12 H s
264 -4.138478 11 H s 244 3.715635 9 H s
254 -2.843892 10 H s 43 -2.824454 2 C s
159 -2.811562 6 C s 284 -2.822990 13 H s
Vector 44 Occ=0.000000D+00 E= 5.310919D-02
MO Center= 1.3D-01, 6.7D-03, 2.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.625958 2 C s 159 -12.612640 6 C s
72 -8.934813 3 C s 130 8.879059 5 C s
274 8.125034 12 H s 264 -8.061992 11 H s
74 7.413500 3 C py 132 6.942812 5 C py
161 -6.054745 6 C py 45 -5.731865 2 C py
Vector 45 Occ=0.000000D+00 E= 6.301460D-02
MO Center= 5.9D-01, 2.4D-02, -1.9D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.278547 9 H s 254 -3.680682 10 H s
284 -3.641765 13 H s 15 3.467499 1 C px
130 -3.440057 5 C s 72 -3.332132 3 C s
209 3.011863 8 Na s 14 2.962833 1 C s
161 -2.460642 6 C py 264 2.440536 11 H s
Vector 46 Occ=0.000000D+00 E= 6.849420D-02
MO Center= -2.1D-01, -1.5D-02, -6.8D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.742424 4 C s 254 -4.122860 10 H s
284 -4.077651 13 H s 244 4.019885 9 H s
264 3.888422 11 H s 274 3.874229 12 H s
209 -3.278068 8 Na s 161 -2.814669 6 C py
45 2.719362 2 C py 15 2.653003 1 C px
Vector 47 Occ=0.000000D+00 E= 7.797175D-02
MO Center= 1.1D+00, 4.3D-02, -1.4D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.677418 4 C s 14 9.779022 1 C s
159 -5.211519 6 C s 43 -5.119465 2 C s
72 -4.907759 3 C s 130 -4.679729 5 C s
102 -3.962527 4 C px 161 -2.759228 6 C py
45 2.671407 2 C py 222 -2.521128 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.236026D-02
MO Center= 1.8D+00, 5.8D-02, -2.4D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.203106 2 C s 159 -3.218290 6 C s
72 -2.670465 3 C s 223 -2.652876 8 Na py
130 2.494319 5 C s 220 1.620366 8 Na py
227 1.251757 8 Na py 161 -1.087601 6 C py
45 -0.915387 2 C py 264 0.596605 11 H s
Vector 49 Occ=0.000000D+00 E= 9.181958D-02
MO Center= 4.9D-01, 1.7D-02, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.664214 1 C s 102 -4.234173 4 C px
72 -3.524103 3 C s 130 -3.202365 5 C s
131 2.850643 5 C px 73 2.715156 3 C px
104 2.325633 4 C pz 133 -1.872455 5 C pz
75 -1.859850 3 C pz 15 1.766372 1 C px
Vector 50 Occ=0.000000D+00 E= 9.901770D-02
MO Center= -5.2D-01, -1.1D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -8.434091 4 C py 72 8.269247 3 C s
130 -8.271901 5 C s 43 4.862568 2 C s
159 -4.498993 6 C s 73 4.252023 3 C px
131 -3.880312 5 C px 132 -1.749210 5 C py
44 1.736302 2 C px 160 -1.693052 6 C px
Vector 51 Occ=0.000000D+00 E= 1.005781D-01
MO Center= 1.4D+00, 6.5D-02, -8.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.824297 4 C s 159 -4.876450 6 C s
43 -4.636834 2 C s 131 -2.388223 5 C px
14 2.370852 1 C s 73 -2.224832 3 C px
208 -2.174308 8 Na s 221 -2.179096 8 Na pz
133 1.889079 5 C pz 224 1.876102 8 Na pz
Vector 52 Occ=0.000000D+00 E= 1.073760D-01
MO Center= -4.4D-01, -4.9D-02, -7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.144573 4 C s 209 3.807430 8 Na s
159 -3.695132 6 C s 43 -3.434126 2 C s
264 -2.236423 11 H s 274 -2.233949 12 H s
102 -1.546080 4 C px 224 1.520331 8 Na pz
132 -1.300112 5 C py 208 -1.288246 8 Na s
Vector 53 Occ=0.000000D+00 E= 1.146487D-01
MO Center= 3.7D-01, 9.1D-03, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.633927 1 C s 101 27.668450 4 C s
72 -13.867183 3 C s 130 -13.612255 5 C s
159 -12.457479 6 C s 43 -12.350096 2 C s
102 -10.655272 4 C px 15 9.815748 1 C px
161 -6.548510 6 C py 45 6.448732 2 C py
Vector 54 Occ=0.000000D+00 E= 1.228864D-01
MO Center= -1.3D+00, -5.7D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.684673 6 C s 43 11.410651 2 C s
72 -6.542942 3 C s 130 6.256391 5 C s
44 6.074393 2 C px 103 -5.926207 4 C py
160 -5.854636 6 C px 131 -5.060307 5 C px
73 4.907091 3 C px 284 -3.545401 13 H s
Vector 55 Occ=0.000000D+00 E= 1.341964D-01
MO Center= -2.4D+00, -1.4D-01, 6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.689599 4 C s 43 -18.188253 2 C s
159 -17.848846 6 C s 15 12.529552 1 C px
244 10.519300 9 H s 14 8.894443 1 C s
132 -8.201432 5 C py 74 7.436925 3 C py
130 -5.765907 5 C s 72 -4.900312 3 C s
Vector 56 Occ=0.000000D+00 E= 1.372293D-01
MO Center= -1.3D+00, -6.5D-02, 6.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.278772 3 C s 130 -44.412357 5 C s
43 -19.268853 2 C s 159 19.243008 6 C s
103 -17.261937 4 C py 161 12.298002 6 C py
45 11.763482 2 C py 132 -10.695558 5 C py
74 -10.500083 3 C py 254 -8.995106 10 H s
Vector 57 Occ=0.000000D+00 E= 1.436784D-01
MO Center= -4.6D-01, -6.7D-02, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.877762 5 C s 72 -13.759728 3 C s
159 -13.597545 6 C s 43 13.459087 2 C s
74 7.599988 3 C py 132 7.443300 5 C py
16 -6.935887 1 C py 103 6.098218 4 C py
274 6.061249 12 H s 264 -5.841684 11 H s
Vector 58 Occ=0.000000D+00 E= 1.454028D-01
MO Center= 4.0D-01, 5.8D-02, -8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.237784 4 C s 104 -6.755512 4 C pz
131 -6.068390 5 C px 43 -5.924955 2 C s
73 -5.491554 3 C px 264 5.482752 11 H s
274 5.244096 12 H s 159 -5.033219 6 C s
75 4.366000 3 C pz 133 4.383730 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.481370D-01
MO Center= -1.1D+00, -3.4D-02, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.534063 1 C s 101 7.396148 4 C s
45 4.632972 2 C py 254 -4.618205 10 H s
284 -4.524530 13 H s 161 -4.430520 6 C py
264 -2.475888 11 H s 274 -2.439147 12 H s
130 -2.413994 5 C s 72 -2.279723 3 C s
Vector 60 Occ=0.000000D+00 E= 1.521345D-01
MO Center= -1.2D+00, -8.4D-02, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.547954 4 C s 14 18.455494 1 C s
43 -9.153754 2 C s 159 -8.234653 6 C s
130 -7.824044 5 C s 72 -6.859931 3 C s
15 5.617542 1 C px 45 4.447701 2 C py
17 -4.177148 1 C pz 161 -4.167003 6 C py
Vector 61 Occ=0.000000D+00 E= 1.539750D-01
MO Center= -3.8D-01, -4.4D-03, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.705647 3 C s 130 -20.601203 5 C s
103 -16.712603 4 C py 159 14.154176 6 C s
43 -13.666684 2 C s 16 9.113566 1 C py
73 7.231633 3 C px 131 -6.473431 5 C px
132 -4.658104 5 C py 160 -4.019614 6 C px
Vector 62 Occ=0.000000D+00 E= 1.569129D-01
MO Center= 3.8D-01, -6.8D-02, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.396334 6 C s 43 37.118541 2 C s
72 -22.744961 3 C s 130 22.670818 5 C s
74 14.162603 3 C py 132 13.544254 5 C py
161 -13.308903 6 C py 45 -13.000651 2 C py
274 11.239769 12 H s 264 -10.867410 11 H s
Vector 63 Occ=0.000000D+00 E= 1.587264D-01
MO Center= -5.6D-01, 6.4D-02, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.833410 1 C px 14 10.069473 1 C s
101 7.922206 4 C s 244 5.532602 9 H s
102 -5.348628 4 C px 73 5.270640 3 C px
131 5.296316 5 C px 72 -4.568857 3 C s
264 -4.282179 11 H s 74 4.149764 3 C py
Vector 64 Occ=0.000000D+00 E= 1.703063D-01
MO Center= 4.1D-01, 3.0D-02, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.029161 4 C s 102 6.562118 4 C px
159 -3.936169 6 C s 43 -3.754633 2 C s
209 -3.611756 8 Na s 73 -3.357200 3 C px
131 -3.233787 5 C px 221 -3.144852 8 Na pz
208 -2.944677 8 Na s 188 -2.888850 7 O s
Vector 65 Occ=0.000000D+00 E= 1.745195D-01
MO Center= -1.9D-01, 1.4D-02, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.522047 4 C py 131 14.088479 5 C px
73 -13.970815 3 C px 43 -9.340102 2 C s
159 8.824971 6 C s 72 -8.225773 3 C s
130 7.799400 5 C s 16 -7.424346 1 C py
44 -7.185026 2 C px 160 6.864990 6 C px
Vector 66 Occ=0.000000D+00 E= 1.820430D-01
MO Center= -1.3D+00, -8.3D-02, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.212819 1 C s 15 10.095189 1 C px
130 -8.947597 5 C s 161 -8.975706 6 C py
244 8.822823 9 H s 45 8.683829 2 C py
72 -8.710312 3 C s 254 -8.602034 10 H s
284 -8.625550 13 H s 274 7.029884 12 H s
Vector 67 Occ=0.000000D+00 E= 1.909856D-01
MO Center= -2.0D-01, -2.6D-02, -8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.813723 1 C s 72 -24.988710 3 C s
130 -23.707978 5 C s 101 -21.517105 4 C s
160 13.559315 6 C px 44 12.706842 2 C px
73 10.421576 3 C px 131 10.377499 5 C px
159 10.262710 6 C s 43 9.892143 2 C s
Vector 68 Occ=0.000000D+00 E= 1.977715D-01
MO Center= -6.2D-01, -3.0D-02, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.287849 5 C s 72 50.048223 3 C s
103 -32.453252 4 C py 132 -16.957003 5 C py
73 16.434508 3 C px 43 16.222517 2 C s
159 -15.841368 6 C s 74 -15.503398 3 C py
131 -14.024138 5 C px 16 -11.691600 1 C py
Vector 69 Occ=0.000000D+00 E= 2.030028D-01
MO Center= 4.5D-01, 2.2D-03, -9.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.056749 1 C s 72 -22.481568 3 C s
130 -21.186101 5 C s 160 14.178374 6 C px
131 13.479886 5 C px 73 12.766557 3 C px
44 12.528721 2 C px 45 11.738798 2 C py
161 -10.353283 6 C py 159 8.413922 6 C s
Vector 70 Occ=0.000000D+00 E= 2.154384D-01
MO Center= -7.1D-01, -1.7D-02, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.698079 4 C s 43 -23.673955 2 C s
73 -14.194268 3 C px 14 -13.930485 1 C s
159 -10.467089 6 C s 44 -10.323737 2 C px
130 9.710605 5 C s 160 -8.959467 6 C px
72 8.043303 3 C s 131 -7.900806 5 C px
Vector 71 Occ=0.000000D+00 E= 2.162560D-01
MO Center= 1.4D-01, 4.3D-03, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -68.620005 6 C s 43 66.580082 2 C s
103 -44.277537 4 C py 73 30.798965 3 C px
131 -30.844521 5 C px 132 -12.142667 5 C py
160 -11.212109 6 C px 44 10.361969 2 C px
72 10.174859 3 C s 130 -9.212159 5 C s
Vector 72 Occ=0.000000D+00 E= 2.303503D-01
MO Center= -3.1D-01, -1.1D-02, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 70.013929 1 C s 101 59.157480 4 C s
72 -36.836888 3 C s 130 -34.514492 5 C s
159 -32.115314 6 C s 43 -30.797781 2 C s
15 17.090657 1 C px 102 -15.680124 4 C px
161 -10.036296 6 C py 45 9.960032 2 C py
Vector 73 Occ=0.000000D+00 E= 2.385890D-01
MO Center= -2.4D-01, -1.3D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 86.181203 4 C s 159 -40.444095 6 C s
43 -40.037651 2 C s 14 21.662788 1 C s
132 -15.224981 5 C py 74 13.514600 3 C py
44 -12.852901 2 C px 160 -12.843988 6 C px
73 -12.691352 3 C px 131 -11.645330 5 C px
Vector 74 Occ=0.000000D+00 E= 2.577327D-01
MO Center= 7.6D-01, 4.2D-02, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 48.715680 4 C py 16 -42.222484 1 C py
130 38.827078 5 C s 72 -37.774131 3 C s
73 -33.705776 3 C px 159 -31.650525 6 C s
43 31.013303 2 C s 160 30.508154 6 C px
131 29.633359 5 C px 45 -29.299512 2 C py
Vector 75 Occ=0.000000D+00 E= 2.614381D-01
MO Center= 1.1D+00, 4.2D-02, -6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.441228 1 C s 131 10.673491 5 C px
102 -10.151806 4 C px 73 8.961133 3 C px
72 -8.881843 3 C s 161 -8.256254 6 C py
45 7.299105 2 C py 43 6.208595 2 C s
130 -5.972149 5 C s 159 5.380077 6 C s
Vector 76 Occ=0.000000D+00 E= 2.635616D-01
MO Center= -1.0D+00, -5.7D-02, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 81.910611 1 C py 160 -78.840047 6 C px
44 74.709239 2 C px 73 70.041676 3 C px
131 -66.774749 5 C px 130 63.286500 5 C s
72 -62.912817 3 C s 103 -59.971526 4 C py
45 40.647802 2 C py 132 -32.894051 5 C py
Vector 77 Occ=0.000000D+00 E= 2.798203D-01
MO Center= 9.5D-01, 5.0D-02, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.594379 4 C s 159 -25.819257 6 C s
43 -24.440101 2 C s 14 -17.874731 1 C s
73 -15.241743 3 C px 131 -14.802467 5 C px
160 -11.016518 6 C px 44 -10.167319 2 C px
130 7.799297 5 C s 132 -6.788580 5 C py
Vector 78 Occ=0.000000D+00 E= 2.863598D-01
MO Center= 8.5D-01, 2.4D-02, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.286646 4 C s 14 -14.972305 1 C s
43 -11.375697 2 C s 159 -10.566275 6 C s
72 8.821443 3 C s 160 -7.476278 6 C px
130 7.169924 5 C s 132 -6.017468 5 C py
161 5.734248 6 C py 131 -5.382248 5 C px
Vector 79 Occ=0.000000D+00 E= 2.932129D-01
MO Center= 4.2D-01, 6.8D-03, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 39.398503 4 C py 73 -33.322592 3 C px
131 32.334925 5 C px 130 30.126989 5 C s
72 -29.895083 3 C s 45 -20.367818 2 C py
132 20.409465 5 C py 161 -18.866867 6 C py
16 -17.848049 1 C py 160 17.862633 6 C px
Vector 80 Occ=0.000000D+00 E= 2.961199D-01
MO Center= 2.6D-02, -4.4D-02, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.024576 4 C s 43 -11.767366 2 C s
15 11.300522 1 C px 74 10.512099 3 C py
132 -9.304985 5 C py 44 -7.506384 2 C px
159 -7.326535 6 C s 160 -6.750038 6 C px
244 6.444173 9 H s 14 -5.848621 1 C s
Vector 81 Occ=0.000000D+00 E= 3.015108D-01
MO Center= -3.0D-01, -3.1D-03, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -43.597032 2 C s 159 42.944464 6 C s
16 41.734266 1 C py 103 -28.810866 4 C py
132 -28.806058 5 C py 130 -28.181183 5 C s
160 -28.159873 6 C px 74 -27.429395 3 C py
44 26.356977 2 C px 72 26.369318 3 C s
Vector 82 Occ=0.000000D+00 E= 3.058557D-01
MO Center= -6.2D-01, -2.1D-02, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.848446 4 C s 14 23.567902 1 C s
72 -12.342165 3 C s 159 -12.043461 6 C s
15 8.790892 1 C px 161 -8.302960 6 C py
43 -7.770069 2 C s 130 -7.713992 5 C s
97 -5.716741 4 C s 45 5.192293 2 C py
Vector 83 Occ=0.000000D+00 E= 3.189071D-01
MO Center= -2.9D-01, 2.8D-04, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.802752 2 C py 161 -9.735880 6 C py
130 -9.646023 5 C s 14 9.449092 1 C s
101 9.099589 4 C s 72 -8.448897 3 C s
15 8.274901 1 C px 254 -7.358018 10 H s
284 -7.318261 13 H s 74 -6.849376 3 C py
Vector 84 Occ=0.000000D+00 E= 3.225607D-01
MO Center= -1.5D+00, -9.0D-02, 5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.652303 2 C s 159 -37.428620 6 C s
72 -32.882730 3 C s 130 32.831132 5 C s
44 24.088486 2 C px 160 -22.866123 6 C px
131 -22.151480 5 C px 73 21.636059 3 C px
103 -15.165019 4 C py 16 13.501156 1 C py
Vector 85 Occ=0.000000D+00 E= 3.395821D-01
MO Center= 2.5D-01, 1.4D-02, -9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.292487 4 C s 15 12.780816 1 C px
159 -9.015493 6 C s 43 -8.298422 2 C s
244 7.676442 9 H s 160 -7.367336 6 C px
44 -6.495485 2 C px 243 4.382171 9 H s
132 -4.187445 5 C py 74 3.632010 3 C py
Vector 86 Occ=0.000000D+00 E= 3.581504D-01
MO Center= -1.5D-02, 7.2D-03, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 65.329792 1 C s 72 -31.769795 3 C s
130 -31.074654 5 C s 15 20.273946 1 C px
101 17.587410 4 C s 131 16.035087 5 C px
73 15.238894 3 C px 102 -14.603517 4 C px
45 13.141970 2 C py 161 -12.387910 6 C py
Vector 87 Occ=0.000000D+00 E= 3.614390D-01
MO Center= 1.3D+00, 8.1D-02, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 28.829862 4 C py 130 23.853788 5 C s
72 -22.273583 3 C s 73 -15.905802 3 C px
131 15.228924 5 C px 159 14.660265 6 C s
43 -13.987208 2 C s 68 -5.619798 3 C s
126 5.507733 5 C s 264 5.254035 11 H s
Vector 88 Occ=0.000000D+00 E= 3.787135D-01
MO Center= -6.0D-01, -3.0D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.763054 3 C s 130 -46.934568 5 C s
43 -25.541101 2 C s 159 25.508792 6 C s
132 -24.304645 5 C py 74 -23.954982 3 C py
103 -20.814444 4 C py 45 17.365541 2 C py
161 17.132523 6 C py 264 8.830877 11 H s
Vector 89 Occ=0.000000D+00 E= 3.805301D-01
MO Center= 1.6D+00, 9.2D-02, -7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.496646 4 C s 43 -12.638365 2 C s
159 -12.401380 6 C s 14 -8.908775 1 C s
73 -7.492866 3 C px 132 -7.209566 5 C py
130 6.771326 5 C s 15 6.519185 1 C px
74 6.467629 3 C py 131 -6.410198 5 C px
Vector 90 Occ=0.000000D+00 E= 4.015330D-01
MO Center= 3.3D-01, 1.8D-03, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.961888 6 C s 43 13.706398 2 C s
161 -9.655074 6 C py 45 -9.516677 2 C py
103 -6.934412 4 C py 130 -5.995985 5 C s
72 5.792336 3 C s 254 4.739896 10 H s
284 -4.752891 13 H s 16 -4.636098 1 C py
Vector 91 Occ=0.000000D+00 E= 4.064608D-01
MO Center= 1.3D+00, 7.6D-02, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.793815 1 C s 101 24.697052 4 C s
130 -12.234468 5 C s 72 -11.019650 3 C s
43 -10.766011 2 C s 159 -10.470886 6 C s
188 -8.399755 7 O s 45 6.462519 2 C py
161 -6.424451 6 C py 15 4.782154 1 C px
Vector 92 Occ=0.000000D+00 E= 4.213904D-01
MO Center= 3.8D-01, 4.9D-02, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.546995 4 C s 14 26.711039 1 C s
159 -25.714787 6 C s 43 -21.320797 2 C s
72 -17.911559 3 C s 15 8.602688 1 C px
102 -7.437769 4 C px 74 6.458337 3 C py
161 -6.069711 6 C py 160 -5.657901 6 C px
Vector 93 Occ=0.000000D+00 E= 4.238846D-01
MO Center= 1.3D+00, -2.0D-02, -7.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -45.749970 5 C s 72 42.304766 3 C s
43 -17.190173 2 C s 103 -15.028282 4 C py
159 10.821608 6 C s 132 -8.683253 5 C py
44 -8.372134 2 C px 74 -7.780711 3 C py
101 7.073304 4 C s 160 7.056431 6 C px
Vector 94 Occ=0.000000D+00 E= 4.333242D-01
MO Center= 6.5D-01, 7.2D-02, -7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.378493 1 C s 72 -8.937517 3 C s
73 8.938302 3 C px 131 8.259152 5 C px
45 6.667791 2 C py 102 -6.404862 4 C px
161 -6.362399 6 C py 130 -5.551709 5 C s
43 5.353369 2 C s 10 4.928075 1 C s
Vector 95 Occ=0.000000D+00 E= 4.502557D-01
MO Center= -2.1D-01, -4.8D-03, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.948812 4 C s 14 30.871299 1 C s
43 -14.516816 2 C s 159 -14.465595 6 C s
102 -13.271148 4 C px 72 -12.112240 3 C s
130 -12.119988 5 C s 15 9.993173 1 C px
161 -8.556323 6 C py 45 8.010870 2 C py
Vector 96 Occ=0.000000D+00 E= 4.694991D-01
MO Center= -6.1D-01, -1.1D-02, 3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.430667 3 C s 126 -5.233527 5 C s
39 4.989343 2 C s 155 -4.817861 6 C s
159 3.514865 6 C s 43 -3.214891 2 C s
64 -2.101854 3 C s 122 2.014380 5 C s
35 -1.997964 2 C s 151 1.945562 6 C s
Vector 97 Occ=0.000000D+00 E= 4.717041D-01
MO Center= -2.9D-01, -4.1D-02, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.731897 4 C s 10 -4.336393 1 C s
188 -4.230212 7 O s 155 -4.146579 6 C s
39 -3.915127 2 C s 15 -3.069789 1 C px
104 -3.069621 4 C pz 126 -2.850656 5 C s
221 -2.774920 8 Na pz 68 -2.597867 3 C s
Vector 98 Occ=0.000000D+00 E= 4.933567D-01
MO Center= -5.4D-01, -3.6D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.018913 4 C s 43 -10.060720 2 C s
159 -10.098490 6 C s 97 -8.300936 4 C s
15 4.996305 1 C px 102 -4.956574 4 C px
10 4.574221 1 C s 126 -4.395899 5 C s
68 -4.358568 3 C s 14 -4.177980 1 C s
Vector 99 Occ=0.000000D+00 E= 5.038437D-01
MO Center= -1.2D+00, -4.7D-02, 5.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 20.595210 4 C py 72 -13.967554 3 C s
130 13.924879 5 C s 73 -12.309910 3 C px
131 11.138432 5 C px 132 10.339547 5 C py
74 9.081086 3 C py 43 -8.342036 2 C s
159 7.969111 6 C s 45 -6.492362 2 C py
center of mass
--------------
x = 0.22632222 y = 0.00934348 z = -0.10042753
moments of inertia (a.u.)
------------------
725.559701781086 -28.981088929161 437.287293851376
-28.981088929161 1337.648016846670 20.304644013255
437.287293851376 20.304644013255 1242.821545318583
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.662831 -2.561616 -2.561616 5.786063
1 0 1 0 -0.011683 -0.099970 -0.099970 0.188257
1 0 0 1 -3.149868 -1.019298 -1.019298 -1.111272
2 2 0 0 -35.645274 -264.607200 -264.607200 493.569126
2 1 1 0 -0.295297 -7.302846 -7.302846 14.310395
2 1 0 1 -11.383980 105.826245 105.826245 -223.036470
2 0 2 0 -33.781961 -111.964459 -111.964459 190.146958
2 0 1 1 -0.451755 5.096609 5.096609 -10.644973
2 0 0 2 -23.484912 -112.841926 -112.841926 202.198939
Line search:
step= 1.00 grad=-3.7D-05 hess= 4.4D-06 energy= -469.299969 mode=restrict
new step= 4.00 predicted energy= -469.300015
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.12091596 -0.11247073 0.72535225
2 C 6.0000 -1.48685451 1.12440334 0.61213724
3 C 6.0000 -0.11820413 1.21000506 0.39291650
4 C 6.0000 0.69014456 0.04420169 0.27859561
5 C 6.0000 0.01830495 -1.20399292 0.40582012
6 C 6.0000 -1.35172351 -1.27102365 0.62461742
7 O 8.0000 1.97939471 0.11581199 0.03407211
8 Na 11.0000 1.79750330 0.06660291 -2.02002312
9 H 1.0000 -3.18536108 -0.17160797 0.90466847
10 H 1.0000 -2.07020337 2.03178694 0.70429674
11 H 1.0000 0.37231188 2.17342954 0.33435711
12 H 1.0000 0.61443706 -2.10672973 0.35921104
13 H 1.0000 -1.82900955 -2.23738165 0.72687734
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 347.5303087007
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.2254702439 0.1802077281 -1.2880975055
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42025E-07
Largest S eigenvalue : 8.42025E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.42D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 9509.3
Time prior to 1st pass: 9509.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2999394113 -8.17D+02 4.89D-04 4.81D-04 9577.6
d= 0,ls=0.0,diis 2 -469.3000148785 -7.55D-05 6.47D-05 4.22D-05 9645.8
d= 0,ls=0.0,diis 3 -469.3000129758 1.90D-06 6.02D-05 5.77D-05 9714.0
d= 0,ls=0.0,diis 4 -469.3000194252 -6.45D-06 1.56D-05 6.66D-06 9782.2
d= 0,ls=0.0,diis 5 -469.3000202458 -8.21D-07 3.41D-06 4.08D-07 9850.4
Total DFT energy = -469.300020245849
One electron energy = -1335.073635350685
Coulomb energy = 575.862384119343
Exchange-Corr. energy = -57.619077715171
Nuclear repulsion energy = 347.530308700664
Numeric. integr. density = 60.000029845012
Total iterative time = 341.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247709D+00
MO Center= 1.8D+00, 6.6D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658634 8 Na s 207 0.455132 8 Na s
205 -0.276353 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184831D+00
MO Center= 1.8D+00, 6.7D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.585998 8 Na px 210 0.437511 8 Na px
215 -0.240186 8 Na pz 101 0.192997 4 C s
212 -0.179819 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.184505D+00
MO Center= 1.8D+00, 6.7D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633881 8 Na py 211 0.473125 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182476D+00
MO Center= 1.8D+00, 6.7D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.582070 8 Na pz 212 0.436081 8 Na pz
213 0.241435 8 Na px 210 0.180342 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.444672D-01
MO Center= 1.5D+00, 9.0D-02, 8.1D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.460650 7 O s 184 0.372028 7 O s
93 0.202714 4 C s 176 -0.160224 7 O s
Vector 14 Occ=2.000000D+00 E=-8.126696D-01
MO Center= -9.3D-01, -4.7D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237260 2 C s 151 0.237525 6 C s
6 0.233664 1 C s 64 0.175514 3 C s
122 0.175657 5 C s
Vector 15 Occ=2.000000D+00 E=-7.176065D-01
MO Center= -7.4D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256681 2 C s 151 -0.256331 6 C s
64 0.243046 3 C s 122 -0.243002 5 C s
Vector 16 Occ=2.000000D+00 E=-6.896005D-01
MO Center= -7.1D-01, -3.5D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293822 1 C s 93 -0.227569 4 C s
64 -0.185444 3 C s 122 -0.185165 5 C s
180 0.164434 7 O s 184 0.163569 7 O s
Vector 17 Occ=2.000000D+00 E=-5.779490D-01
MO Center= -6.4D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.228674 3 C s 130 -0.228871 5 C s
35 0.203505 2 C s 151 -0.203586 6 C s
64 -0.198241 3 C s 122 0.197840 5 C s
103 -0.165365 4 C py
Vector 18 Occ=2.000000D+00 E=-5.551815D-01
MO Center= -7.3D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247258 4 C s 6 0.209793 1 C s
Vector 19 Occ=2.000000D+00 E=-4.805819D-01
MO Center= -1.1D+00, -5.5D-02, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167905 1 C px 242 -0.151170 9 H s
Vector 20 Occ=2.000000D+00 E=-4.304888D-01
MO Center= -5.8D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.199045 3 C s 130 -0.199370 5 C s
103 -0.185402 4 C py 95 -0.183671 4 C py
8 -0.168763 1 C py 152 -0.168439 6 C px
36 0.160727 2 C px 65 -0.158182 3 C px
Vector 21 Occ=2.000000D+00 E=-4.263533D-01
MO Center= -5.4D-01, -2.6D-02, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.196558 4 C s
Vector 22 Occ=2.000000D+00 E=-3.929407D-01
MO Center= -7.8D-01, -3.7D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155543 6 C py
Vector 23 Occ=2.000000D+00 E=-3.804918D-01
MO Center= 3.0D-01, 2.1D-02, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.227848 7 O px 94 -0.203625 4 C px
14 -0.192543 1 C s 184 0.183985 7 O s
185 0.177914 7 O px 7 -0.168920 1 C px
177 0.160741 7 O px
Vector 24 Occ=2.000000D+00 E=-3.655274D-01
MO Center= 3.1D-01, 2.2D-02, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.281789 4 C s 96 0.214195 4 C pz
183 0.170960 7 O pz 187 0.154870 7 O pz
100 0.150166 4 C pz
Vector 25 Occ=2.000000D+00 E=-3.307152D-01
MO Center= -6.3D-01, -2.9D-02, 4.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.173922 7 O px 7 0.159494 1 C px
152 -0.154317 6 C px 36 -0.152685 2 C px
Vector 26 Occ=2.000000D+00 E=-3.227663D-01
MO Center= -5.9D-01, -2.3D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.225732 3 C s 130 -0.225408 5 C s
103 -0.190190 4 C py 8 0.179504 1 C py
37 -0.155118 2 C py 153 -0.150696 6 C py
Vector 27 Occ=2.000000D+00 E=-2.940835D-01
MO Center= -2.9D-01, -1.1D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224760 7 O pz 187 0.212635 7 O pz
9 -0.190120 1 C pz 179 0.155543 7 O pz
38 -0.151835 2 C pz 154 -0.152024 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.306806D-01
MO Center= -7.2D-01, -3.4D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197382 2 C pz 154 -0.196970 6 C pz
67 0.194569 3 C pz 125 -0.194540 5 C pz
71 0.172005 3 C pz 129 -0.172704 5 C pz
42 0.161507 2 C pz 158 -0.160935 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.136887D-01
MO Center= 1.6D+00, 9.3D-02, 8.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.548888 3 C s 130 -0.550296 5 C s
103 -0.390684 4 C py 186 -0.389468 7 O py
182 -0.383852 7 O py 178 -0.269220 7 O py
73 0.199020 3 C px 99 0.190994 4 C py
131 -0.183054 5 C px
Vector 30 Occ=2.000000D+00 E=-1.746228D-01
MO Center= 8.4D-02, 9.6D-03, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.547878 4 C s 187 0.253695 7 O pz
183 0.245455 7 O pz 43 -0.205665 2 C s
159 -0.202649 6 C s 9 0.197522 1 C pz
13 0.192248 1 C pz 179 0.170459 7 O pz
67 -0.157814 3 C pz 125 -0.157491 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.195690D-02
MO Center= 1.9D+00, 5.4D-02, -3.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -1.038556 8 Na s 101 0.982643 4 C s
43 -0.465883 2 C s 159 -0.456053 6 C s
209 -0.357283 8 Na s 207 0.200957 8 Na s
73 -0.176895 3 C px 131 -0.156975 5 C px
Vector 32 Occ=0.000000D+00 E=-9.488542D-03
MO Center= 1.5D+00, 4.4D-02, -2.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.671610 3 C s 130 -1.644427 5 C s
103 -1.412962 4 C py 131 -0.696839 5 C px
73 0.679608 3 C px 43 0.635392 2 C s
159 -0.615025 6 C s 274 0.571778 12 H s
264 -0.566743 11 H s 223 0.440162 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.546447D-03
MO Center= 6.2D-01, 1.3D-03, -2.4D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.774955 4 C s 14 0.619156 1 C s
226 -0.573185 8 Na px 159 -0.396599 6 C s
43 -0.381863 2 C s 225 0.377805 8 Na s
264 -0.378311 11 H s 274 -0.376524 12 H s
222 -0.365379 8 Na px 219 -0.310215 8 Na px
Vector 34 Occ=0.000000D+00 E= 1.400583D-03
MO Center= 2.2D+00, -3.7D-03, -5.2D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.323389 8 Na s 209 -1.173109 8 Na s
228 -0.657074 8 Na pz 208 -0.581563 8 Na s
101 0.377701 4 C s 284 0.285288 13 H s
221 -0.280618 8 Na pz 254 0.278637 10 H s
14 -0.267229 1 C s 43 -0.267469 2 C s
Vector 35 Occ=0.000000D+00 E= 6.496737D-03
MO Center= 1.1D+00, 1.6D-02, 2.2D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.353313 1 C s 130 -1.038948 5 C s
102 -1.033142 4 C px 72 -1.008905 3 C s
228 0.835572 8 Na pz 15 0.788749 1 C px
244 0.751687 9 H s 43 -0.703258 2 C s
159 -0.665031 6 C s 131 0.585783 5 C px
Vector 36 Occ=0.000000D+00 E= 8.041306D-03
MO Center= 7.6D-02, 9.9D-02, -4.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.681626 6 C s 43 1.659098 2 C s
72 -1.610088 3 C s 130 1.577195 5 C s
227 0.839226 8 Na py 74 0.536058 3 C py
131 -0.518487 5 C px 73 0.505308 3 C px
162 0.493677 6 C pz 46 -0.482487 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.803597D-02
MO Center= 2.2D+00, 9.0D-02, -1.4D+00, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.101727 4 C s 14 1.559737 1 C s
222 -1.564574 8 Na px 226 1.473704 8 Na px
244 -0.938969 9 H s 159 -0.831053 6 C s
43 -0.780077 2 C s 104 -0.533493 4 C pz
72 -0.493009 3 C s 102 -0.482945 4 C px
Vector 38 Occ=0.000000D+00 E= 2.195877D-02
MO Center= 9.6D-01, 6.4D-03, -1.3D+00, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.697215 3 C s 130 -2.664529 5 C s
103 -1.706805 4 C py 223 1.575615 8 Na py
227 -1.410692 8 Na py 73 0.720279 3 C px
161 0.714351 6 C py 131 -0.702213 5 C px
45 0.677261 2 C py 132 -0.597067 5 C py
Vector 39 Occ=0.000000D+00 E= 2.775121D-02
MO Center= 3.6D-01, 1.2D-02, -1.6D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.528155 1 C s 102 -2.376007 4 C px
130 -1.970177 5 C s 244 -1.968543 9 H s
72 -1.914652 3 C s 224 1.910961 8 Na pz
101 -1.484635 4 C s 45 1.377550 2 C py
161 -1.234286 6 C py 73 1.206551 3 C px
Vector 40 Occ=0.000000D+00 E= 3.097725D-02
MO Center= -7.8D-01, -1.0D-01, -3.0D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.001400 3 C s 130 -4.931712 5 C s
284 4.359228 13 H s 254 -4.245411 10 H s
161 2.945798 6 C py 45 2.590461 2 C py
44 -2.539318 2 C px 160 2.202625 6 C px
159 -1.647277 6 C s 264 -1.649204 11 H s
Vector 41 Occ=0.000000D+00 E= 3.155840D-02
MO Center= -8.3D-01, -2.9D-02, -2.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -2.655502 9 H s 14 2.549692 1 C s
15 -1.740588 1 C px 254 -1.612840 10 H s
284 -1.483576 13 H s 43 1.293636 2 C s
159 1.217806 6 C s 45 1.093762 2 C py
132 1.042271 5 C py 226 -1.034336 8 Na px
Vector 42 Occ=0.000000D+00 E= 3.435885D-02
MO Center= 5.2D-01, 9.9D-03, -1.1D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.094183 4 C s 43 -4.167789 2 C s
159 -4.114299 6 C s 15 3.772027 1 C px
244 3.777611 9 H s 14 3.057696 1 C s
224 2.265510 8 Na pz 102 -2.189045 4 C px
74 2.074522 3 C py 132 -2.031171 5 C py
Vector 43 Occ=0.000000D+00 E= 4.199476D-02
MO Center= -1.1D-01, 8.1D-03, 4.6D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.955866 4 C s 14 6.918731 1 C s
15 5.120846 1 C px 274 -4.221364 12 H s
264 -4.169024 11 H s 244 3.741603 9 H s
43 -2.817232 2 C s 254 -2.823489 10 H s
74 2.788280 3 C py 159 -2.798410 6 C s
Vector 44 Occ=0.000000D+00 E= 5.324025D-02
MO Center= 1.1D-01, 5.1D-03, 2.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.593819 2 C s 159 -12.580240 6 C s
72 -8.990716 3 C s 130 8.928291 5 C s
274 8.139385 12 H s 264 -8.067050 11 H s
74 7.382612 3 C py 132 6.906819 5 C py
161 -6.028378 6 C py 45 -5.680698 2 C py
Vector 45 Occ=0.000000D+00 E= 6.300514D-02
MO Center= 6.4D-01, 2.7D-02, -1.9D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.258946 9 H s 254 -3.635554 10 H s
284 -3.590398 13 H s 15 3.439471 1 C px
130 -3.288514 5 C s 72 -3.161419 3 C s
209 2.990360 8 Na s 14 2.771904 1 C s
161 -2.395743 6 C py 264 2.391621 11 H s
Vector 46 Occ=0.000000D+00 E= 6.863210D-02
MO Center= -2.4D-01, -1.6D-02, -6.4D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.591548 4 C s 254 -4.189920 10 H s
284 -4.136262 13 H s 244 4.093075 9 H s
264 3.896047 11 H s 274 3.877618 12 H s
209 -3.209652 8 Na s 161 -2.838907 6 C py
45 2.747411 2 C py 15 2.694878 1 C px
Vector 47 Occ=0.000000D+00 E= 7.797761D-02
MO Center= 1.1D+00, 4.2D-02, -1.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.720166 4 C s 14 9.963359 1 C s
159 -5.181777 6 C s 43 -5.068263 2 C s
72 -5.091318 3 C s 130 -4.826835 5 C s
102 -3.981010 4 C px 161 -2.822431 6 C py
45 2.725172 2 C py 222 -2.535836 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.210935D-02
MO Center= 1.9D+00, 5.4D-02, -2.4D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.167070 6 C s 43 3.136624 2 C s
223 -2.653328 8 Na py 72 -2.477468 3 C s
130 2.265665 5 C s 220 1.614511 8 Na py
227 1.254968 8 Na py 161 -0.951046 6 C py
45 -0.732629 2 C py 73 0.645729 3 C px
Vector 49 Occ=0.000000D+00 E= 9.169452D-02
MO Center= 5.0D-01, 1.6D-02, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.767161 1 C s 102 -4.274598 4 C px
72 -3.612210 3 C s 130 -3.225008 5 C s
131 2.871914 5 C px 73 2.719475 3 C px
104 2.379008 4 C pz 133 -1.892446 5 C pz
75 -1.875028 3 C pz 15 1.735007 1 C px
Vector 50 Occ=0.000000D+00 E= 9.905244D-02
MO Center= -5.0D-01, -6.2D-03, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.082064 3 C s 130 -9.086727 5 C s
103 -8.753680 4 C py 73 4.306757 3 C px
43 4.210507 2 C s 131 -3.880416 5 C px
159 -3.820380 6 C s 132 -2.061110 5 C py
44 1.724073 2 C px 74 -1.715697 3 C py
Vector 51 Occ=0.000000D+00 E= 1.005272D-01
MO Center= 1.4D+00, 6.5D-02, -9.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.947154 4 C s 159 -4.806827 6 C s
43 -4.591812 2 C s 14 2.786894 1 C s
131 -2.300913 5 C px 221 -2.191219 8 Na pz
208 -2.169138 8 Na s 73 -2.115599 3 C px
224 1.894105 8 Na pz 130 -1.839626 5 C s
Vector 52 Occ=0.000000D+00 E= 1.071491D-01
MO Center= -4.0D-01, -5.1D-02, -7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.754830 4 C s 209 3.786398 8 Na s
159 -3.504982 6 C s 43 -3.210455 2 C s
264 -2.227513 11 H s 274 -2.225834 12 H s
224 1.512622 8 Na pz 102 -1.386892 4 C px
132 -1.271774 5 C py 208 -1.274802 8 Na s
Vector 53 Occ=0.000000D+00 E= 1.147756D-01
MO Center= 3.7D-01, 7.3D-03, 3.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.112391 1 C s 101 27.382741 4 C s
72 -13.726191 3 C s 130 -13.415816 5 C s
159 -12.184753 6 C s 43 -12.055834 2 C s
102 -10.659575 4 C px 15 9.662447 1 C px
161 -6.443005 6 C py 45 6.333987 2 C py
Vector 54 Occ=0.000000D+00 E= 1.230065D-01
MO Center= -1.3D+00, -5.5D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.826941 6 C s 43 11.506719 2 C s
72 -6.627415 3 C s 44 6.320596 2 C px
130 6.294984 5 C s 103 -6.196226 4 C py
160 -6.113012 6 C px 131 -5.265361 5 C px
73 5.122894 3 C px 284 -3.590403 13 H s
Vector 55 Occ=0.000000D+00 E= 1.342870D-01
MO Center= -2.4D+00, -1.4D-01, 6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.667986 4 C s 43 -18.029871 2 C s
159 -17.660879 6 C s 15 12.389299 1 C px
244 10.455255 9 H s 14 8.637508 1 C s
132 -8.218375 5 C py 74 7.412103 3 C py
130 -5.926860 5 C s 72 -4.958577 3 C s
Vector 56 Occ=0.000000D+00 E= 1.375455D-01
MO Center= -1.3D+00, -6.7D-02, 6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.252589 3 C s 130 -44.422136 5 C s
43 -18.794318 2 C s 159 18.740315 6 C s
103 -17.415852 4 C py 161 12.183756 6 C py
45 11.653108 2 C py 132 -10.491692 5 C py
74 -10.280131 3 C py 254 -8.998042 10 H s
Vector 57 Occ=0.000000D+00 E= 1.439606D-01
MO Center= -4.7D-01, -7.3D-02, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.640877 5 C s 72 -14.490364 3 C s
159 -13.492153 6 C s 43 13.370463 2 C s
74 7.664078 3 C py 132 7.578563 5 C py
16 -7.186308 1 C py 103 6.901072 4 C py
274 5.935602 12 H s 264 -5.688514 11 H s
Vector 58 Occ=0.000000D+00 E= 1.456173D-01
MO Center= 3.0D-01, 5.5D-02, -7.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.719065 4 C s 104 -6.634403 4 C pz
131 -6.009156 5 C px 43 -5.546932 2 C s
264 5.480443 11 H s 73 -5.358586 3 C px
274 5.213668 12 H s 15 -4.606760 1 C px
159 -4.543847 6 C s 133 4.362863 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.483911D-01
MO Center= -1.0D+00, -2.4D-02, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.701244 1 C s 101 8.020211 4 C s
45 4.653541 2 C py 254 -4.646184 10 H s
284 -4.527403 13 H s 161 -4.428072 6 C py
264 -2.738149 11 H s 274 -2.714056 12 H s
130 -2.437375 5 C s 72 -2.277839 3 C s
Vector 60 Occ=0.000000D+00 E= 1.523368D-01
MO Center= -1.2D+00, -8.8D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.513816 4 C s 14 18.607420 1 C s
43 -9.259657 2 C s 130 -8.206706 5 C s
159 -8.022283 6 C s 72 -6.987883 3 C s
15 5.611232 1 C px 45 4.504685 2 C py
17 -4.167458 1 C pz 161 -4.114954 6 C py
Vector 61 Occ=0.000000D+00 E= 1.543409D-01
MO Center= -3.7D-01, -2.6D-03, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.176319 3 C s 130 -21.029566 5 C s
103 -16.618558 4 C py 159 15.477449 6 C s
43 -14.898739 2 C s 16 9.268368 1 C py
73 6.906848 3 C px 131 -6.047280 5 C px
132 -5.078226 5 C py 74 -4.421732 3 C py
Vector 62 Occ=0.000000D+00 E= 1.566111D-01
MO Center= 3.8D-01, -6.3D-02, 2.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.238625 6 C s 43 36.871374 2 C s
72 -22.604619 3 C s 130 22.431861 5 C s
74 14.142311 3 C py 132 13.449220 5 C py
161 -13.155137 6 C py 45 -12.737387 2 C py
274 11.325811 12 H s 264 -10.975161 11 H s
Vector 63 Occ=0.000000D+00 E= 1.590423D-01
MO Center= -5.5D-01, 6.2D-02, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.781023 1 C px 14 10.068776 1 C s
101 8.012547 4 C s 244 5.516835 9 H s
102 -5.462198 4 C px 131 5.313903 5 C px
73 5.225315 3 C px 72 -4.689955 3 C s
264 -4.216630 11 H s 74 4.128755 3 C py
Vector 64 Occ=0.000000D+00 E= 1.705655D-01
MO Center= 4.1D-01, 3.0D-02, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.969846 4 C s 102 6.533123 4 C px
159 -3.909582 6 C s 43 -3.644446 2 C s
209 -3.496486 8 Na s 73 -3.254630 3 C px
131 -3.204158 5 C px 221 -3.049141 8 Na pz
188 -2.915404 7 O s 208 -2.885535 8 Na s
Vector 65 Occ=0.000000D+00 E= 1.746768D-01
MO Center= -1.8D-01, 1.8D-02, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.385397 4 C py 131 13.814855 5 C px
73 -13.705115 3 C px 43 -9.188898 2 C s
72 -8.709416 3 C s 159 8.594851 6 C s
130 8.209621 5 C s 16 -7.165451 1 C py
44 -6.943514 2 C px 160 6.594930 6 C px
Vector 66 Occ=0.000000D+00 E= 1.823184D-01
MO Center= -1.3D+00, -8.5D-02, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.584009 1 C s 15 10.253128 1 C px
130 -9.691212 5 C s 72 -9.432304 3 C s
161 -9.222208 6 C py 45 8.953650 2 C py
244 8.889106 9 H s 254 -8.657039 10 H s
284 -8.685715 13 H s 274 7.030980 12 H s
Vector 67 Occ=0.000000D+00 E= 1.902234D-01
MO Center= -1.5D-01, -2.4D-02, -9.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.179068 1 C s 72 -23.455683 3 C s
130 -22.032666 5 C s 101 -21.319017 4 C s
160 12.997372 6 C px 44 12.237126 2 C px
159 9.851032 6 C s 73 9.724168 3 C px
131 9.738481 5 C px 43 9.513880 2 C s
Vector 68 Occ=0.000000D+00 E= 1.975920D-01
MO Center= -6.2D-01, -3.0D-02, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.959799 5 C s 72 49.540091 3 C s
103 -32.349600 4 C py 132 -16.928211 5 C py
73 16.378237 3 C px 43 15.918867 2 C s
74 -15.513824 3 C py 159 -15.490573 6 C s
131 -13.882793 5 C px 16 -11.408077 1 C py
Vector 69 Occ=0.000000D+00 E= 2.026286D-01
MO Center= 3.9D-01, -3.4D-03, -8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.582831 1 C s 72 -23.367295 3 C s
130 -21.775479 5 C s 160 14.506734 6 C px
131 13.739569 5 C px 44 12.752099 2 C px
73 12.767793 3 C px 45 11.941713 2 C py
161 -10.565615 6 C py 159 8.457356 6 C s
Vector 70 Occ=0.000000D+00 E= 2.157383D-01
MO Center= -7.0D-01, -1.6D-02, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.836245 4 C s 43 -23.387060 2 C s
14 -14.210943 1 C s 73 -14.076680 3 C px
159 -10.520338 6 C s 44 -10.220081 2 C px
130 9.709923 5 C s 160 -9.127465 6 C px
131 -8.076880 5 C px 72 7.803882 3 C s
Vector 71 Occ=0.000000D+00 E= 2.167423D-01
MO Center= 1.4D-01, 5.1D-03, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -68.566032 6 C s 43 66.864881 2 C s
103 -44.482490 4 C py 73 30.346057 3 C px
131 -30.179371 5 C px 72 12.102856 3 C s
132 -11.924451 5 C py 130 -11.333363 5 C s
160 -10.095067 6 C px 44 9.482653 2 C px
Vector 72 Occ=0.000000D+00 E= 2.305608D-01
MO Center= -3.3D-01, -1.1D-02, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 70.705199 1 C s 101 60.262700 4 C s
72 -37.574127 3 C s 130 -34.848964 5 C s
159 -32.409918 6 C s 43 -30.892878 2 C s
15 17.222963 1 C px 102 -15.911490 4 C px
161 -10.158686 6 C py 45 10.045064 2 C py
Vector 73 Occ=0.000000D+00 E= 2.386127D-01
MO Center= -2.4D-01, -1.3D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 84.638273 4 C s 159 -39.327995 6 C s
43 -38.699657 2 C s 14 19.080402 1 C s
132 -15.188214 5 C py 74 13.452523 3 C py
44 -12.967524 2 C px 160 -12.910851 6 C px
73 -12.747126 3 C px 131 -11.727494 5 C px
Vector 74 Occ=0.000000D+00 E= 2.580907D-01
MO Center= 1.0D+00, 5.0D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -49.160867 5 C s 72 47.729372 3 C s
103 -39.752474 4 C py 159 34.309361 6 C s
43 -33.658501 2 C s 16 28.769067 1 C py
132 -24.008619 5 C py 73 22.793027 3 C px
45 22.568328 2 C py 74 -21.942776 3 C py
Vector 75 Occ=0.000000D+00 E= 2.613685D-01
MO Center= 1.0D+00, 4.4D-02, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.737147 1 C s 72 -10.825509 3 C s
102 -10.547467 4 C px 73 9.896643 3 C px
131 9.789631 5 C px 161 -8.061237 6 C py
45 7.977754 2 C py 43 6.004498 2 C s
130 -4.893770 5 C s 159 4.007888 6 C s
Vector 76 Occ=0.000000D+00 E= 2.639558D-01
MO Center= -1.2D+00, -6.7D-02, 3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 88.693694 1 C py 160 -83.773839 6 C px
44 79.134266 2 C px 73 76.207969 3 C px
131 -72.520552 5 C px 103 -70.065130 4 C py
130 54.426979 5 C s 72 -53.919259 3 C s
45 45.392660 2 C py 132 -38.233141 5 C py
Vector 77 Occ=0.000000D+00 E= 2.792980D-01
MO Center= 1.1D+00, 5.7D-02, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.217891 4 C s 159 -25.410557 6 C s
43 -23.553899 2 C s 14 -16.486986 1 C s
73 -14.822162 3 C px 131 -14.391963 5 C px
160 -10.648981 6 C px 44 -9.803802 2 C px
130 7.203442 5 C s 132 -6.565083 5 C py
Vector 78 Occ=0.000000D+00 E= 2.868177D-01
MO Center= 8.0D-01, 1.4D-02, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.876299 4 C s 14 -14.251797 1 C s
43 -13.666988 2 C s 159 -12.618981 6 C s
72 8.734213 3 C s 160 -8.645092 6 C px
132 -7.084115 5 C py 131 -6.729045 5 C px
130 6.073646 5 C s 161 5.810788 6 C py
Vector 79 Occ=0.000000D+00 E= 2.920874D-01
MO Center= 5.8D-01, -6.3D-03, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 42.845358 4 C py 130 36.926640 5 C s
72 -36.324197 3 C s 73 -34.258476 3 C px
131 32.762793 5 C px 132 23.989740 5 C py
45 -22.911801 2 C py 16 -22.363662 1 C py
161 -20.940886 6 C py 160 20.069581 6 C px
Vector 80 Occ=0.000000D+00 E= 2.964589D-01
MO Center= 5.9D-02, -3.3D-02, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.138919 4 C s 15 10.936701 1 C px
43 -10.921088 2 C s 74 10.604806 3 C py
132 -9.337889 5 C py 159 -7.313098 6 C s
44 -7.142731 2 C px 160 -6.588295 6 C px
14 -6.513837 1 C s 244 6.294560 9 H s
Vector 81 Occ=0.000000D+00 E= 3.006440D-01
MO Center= -4.7D-01, -2.4D-03, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.857570 2 C s 159 -42.777507 6 C s
16 -38.904855 1 C py 160 25.734158 6 C px
132 25.224595 5 C py 44 -24.502594 2 C px
74 24.598728 3 C py 103 23.069690 4 C py
130 22.207406 5 C s 72 -20.650350 3 C s
Vector 82 Occ=0.000000D+00 E= 3.062167D-01
MO Center= -5.9D-01, -1.9D-02, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.068858 4 C s 14 22.636844 1 C s
72 -11.568046 3 C s 159 -11.038690 6 C s
15 8.239993 1 C px 43 -7.808290 2 C s
130 -7.676083 5 C s 161 -7.640012 6 C py
97 -5.788102 4 C s 45 5.227322 2 C py
Vector 83 Occ=0.000000D+00 E= 3.182550D-01
MO Center= -3.1D-01, -7.0D-03, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.736709 2 C py 161 -9.663686 6 C py
130 -9.507100 5 C s 101 9.265556 4 C s
14 9.143282 1 C s 15 8.404633 1 C px
72 -8.285030 3 C s 254 -7.376189 10 H s
284 -7.387591 13 H s 74 -6.691180 3 C py
Vector 84 Occ=0.000000D+00 E= 3.228319D-01
MO Center= -1.5D+00, -8.6D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.985889 2 C s 159 -38.709300 6 C s
72 -33.965383 3 C s 130 33.946358 5 C s
44 22.911966 2 C px 160 -21.541738 6 C px
131 -21.122825 5 C px 73 20.494571 3 C px
103 -13.666790 4 C py 16 11.676491 1 C py
Vector 85 Occ=0.000000D+00 E= 3.395333D-01
MO Center= 2.0D-01, 1.1D-02, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.868418 4 C s 15 12.809364 1 C px
159 -8.676044 6 C s 43 -7.847479 2 C s
244 7.755763 9 H s 160 -7.378757 6 C px
44 -6.516762 2 C px 243 4.428185 9 H s
132 -4.024516 5 C py 74 3.509214 3 C py
Vector 86 Occ=0.000000D+00 E= 3.583371D-01
MO Center= 1.2D-02, 8.6D-03, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 65.655978 1 C s 72 -31.980121 3 C s
130 -31.209272 5 C s 15 20.206831 1 C px
101 17.926027 4 C s 131 16.110285 5 C px
73 15.214570 3 C px 102 -14.923895 4 C px
45 13.328253 2 C py 161 -12.557916 6 C py
Vector 87 Occ=0.000000D+00 E= 3.618385D-01
MO Center= 1.3D+00, 8.3D-02, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 29.389060 4 C py 130 23.558543 5 C s
72 -21.715787 3 C s 73 -16.443033 3 C px
131 15.664955 5 C px 159 15.483342 6 C s
43 -14.706168 2 C s 68 -5.645205 3 C s
126 5.512246 5 C s 264 5.501485 11 H s
Vector 88 Occ=0.000000D+00 E= 3.794420D-01
MO Center= -5.9D-01, -4.1D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.366692 3 C s 130 -47.441212 5 C s
43 -25.182170 2 C s 159 24.879500 6 C s
132 -24.371097 5 C py 74 -23.845706 3 C py
103 -21.433537 4 C py 45 17.217143 2 C py
161 17.081900 6 C py 274 -8.825818 12 H s
Vector 89 Occ=0.000000D+00 E= 3.802503D-01
MO Center= 1.6D+00, 1.0D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.562986 4 C s 159 -12.529845 6 C s
43 -12.264121 2 C s 14 -7.250766 1 C s
73 -7.016129 3 C px 132 -7.031740 5 C py
15 6.966161 1 C px 74 6.892534 3 C py
130 6.346452 5 C s 160 -5.984627 6 C px
Vector 90 Occ=0.000000D+00 E= 4.023220D-01
MO Center= 3.2D-01, -2.4D-03, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.479889 6 C s 43 13.237368 2 C s
161 -9.215701 6 C py 45 -8.987285 2 C py
103 -7.981412 4 C py 130 -6.872068 5 C s
72 6.616856 3 C s 284 -4.734310 13 H s
254 4.708461 10 H s 16 -3.908833 1 C py
Vector 91 Occ=0.000000D+00 E= 4.059677D-01
MO Center= 1.4D+00, 8.3D-02, -6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.610323 1 C s 101 22.289871 4 C s
130 -11.538362 5 C s 72 -10.247662 3 C s
43 -9.700367 2 C s 159 -9.297690 6 C s
188 -8.036253 7 O s 45 6.018063 2 C py
161 -5.916962 6 C py 15 4.427047 1 C px
Vector 92 Occ=0.000000D+00 E= 4.222432D-01
MO Center= 3.7D-01, 6.3D-02, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.283444 4 C s 14 28.419948 1 C s
159 -24.658919 6 C s 43 -20.773175 2 C s
72 -17.783498 3 C s 15 8.354481 1 C px
102 -7.588249 4 C px 161 -6.645993 6 C py
188 -6.270759 7 O s 130 -6.173806 5 C s
Vector 93 Occ=0.000000D+00 E= 4.247488D-01
MO Center= 1.4D+00, -4.2D-02, -7.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -44.993651 5 C s 72 41.780395 3 C s
43 -16.403976 2 C s 103 -14.085988 4 C py
159 11.520938 6 C s 44 -8.663826 2 C px
132 -7.883147 5 C py 160 7.790599 6 C px
74 -7.507076 3 C py 16 -6.167174 1 C py
Vector 94 Occ=0.000000D+00 E= 4.340432D-01
MO Center= 7.2D-01, 8.4D-02, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.513306 1 C s 73 9.400089 3 C px
131 8.460418 5 C px 72 -8.413454 3 C s
43 7.148063 2 C s 101 -6.772698 4 C s
45 6.331665 2 C py 102 -6.079126 4 C px
161 -5.905442 6 C py 159 5.716486 6 C s
Vector 95 Occ=0.000000D+00 E= 4.499013D-01
MO Center= -1.4D-01, -1.2D-03, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.435118 4 C s 14 30.876597 1 C s
43 -15.171393 2 C s 159 -15.117864 6 C s
102 -13.548831 4 C px 72 -12.376283 3 C s
130 -12.388090 5 C s 15 10.387136 1 C px
161 -8.579922 6 C py 45 7.986372 2 C py
Vector 96 Occ=0.000000D+00 E= 4.691996D-01
MO Center= -3.8D-01, 1.2D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.624951 4 C s 10 -4.765003 1 C s
68 -4.101211 3 C s 188 -4.066617 7 O s
39 -4.007279 2 C s 159 -3.237606 6 C s
104 -2.924543 4 C pz 14 2.906178 1 C s
15 -2.851796 1 C px 155 -2.612845 6 C s
Vector 97 Occ=0.000000D+00 E= 4.696776D-01
MO Center= -6.1D-01, -1.8D-01, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.766730 5 C s 155 5.339628 6 C s
68 -4.888391 3 C s 39 -4.361346 2 C s
43 3.537191 2 C s 159 -3.003095 6 C s
130 -2.409445 5 C s 122 -2.234770 5 C s
72 2.181975 3 C s 151 -2.134631 6 C s
Vector 98 Occ=0.000000D+00 E= 4.925875D-01
MO Center= -5.5D-01, -3.7D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.462796 4 C s 43 -10.179810 2 C s
159 -10.185389 6 C s 97 -8.142207 4 C s
102 -4.991518 4 C px 15 4.921694 1 C px
126 -4.593331 5 C s 68 -4.551376 3 C s
10 4.332032 1 C s 160 -3.931320 6 C px
Vector 99 Occ=0.000000D+00 E= 5.048078D-01
MO Center= -1.1D+00, -4.2D-02, 5.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.258798 4 C py 72 -14.734016 3 C s
130 14.692758 5 C s 73 -12.559293 3 C px
131 11.372276 5 C px 132 10.692579 5 C py
74 9.406928 3 C py 43 -7.855351 2 C s
159 7.514566 6 C s 45 -6.746212 2 C py
center of mass
--------------
x = 0.23466809 y = 0.00918822 z = -0.10372728
moments of inertia (a.u.)
------------------
729.607044520411 -28.920540894084 445.124225575542
-28.920540894084 1348.964174636932 20.137995635862
445.124225575542 20.137995635862 1251.292246447603
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.707953 -2.758759 -2.758759 6.225470
1 0 1 0 -0.013941 -0.097074 -0.097074 0.180208
1 0 0 1 -3.167614 -0.939758 -0.939758 -1.288098
2 2 0 0 -35.345877 -266.468316 -266.468316 497.590755
2 1 1 0 -0.301134 -7.291863 -7.291863 14.282592
2 1 0 1 -11.599848 107.694201 107.694201 -226.988251
2 0 2 0 -33.771994 -112.108921 -112.108921 190.445848
2 0 1 1 -0.442837 5.058973 5.058973 -10.560783
2 0 0 2 -23.383598 -113.653637 -113.653637 203.923676
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.007950 -0.212539 1.370717 -0.000004 0.000020 -0.000528
2 C -2.809748 2.124814 1.156772 0.000181 0.001205 0.000264
3 C -0.223373 2.286578 0.742505 0.000560 0.001296 0.000234
4 C 1.304184 0.083529 0.526469 -0.002475 -0.000215 -0.002253
5 C 0.034591 -2.275217 0.766889 0.000704 -0.001190 0.000339
6 C -2.554387 -2.401886 1.180356 0.000342 -0.001197 0.000260
7 O 3.740514 0.218853 0.064387 0.002074 0.000077 -0.000335
8 Na 3.396789 0.125861 -3.817290 -0.000464 0.000054 0.001996
9 H -6.019460 -0.324292 1.709576 -0.000021 0.000004 0.000172
10 H -3.912117 3.839521 1.330928 -0.000067 -0.000706 0.000067
11 H 0.703567 4.107186 0.631843 -0.000325 -0.000478 -0.000134
12 H 1.161118 -3.981142 0.678810 -0.000370 0.000433 -0.000136
13 H -3.456327 -4.228038 1.373599 -0.000135 0.000698 0.000054
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 177.58 |
----------------------------------------
| WALL | 0.15 | 177.89 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -469.30002025 -8.4D-05 0.00126 0.00033 0.01484 0.07715 10087.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39453 0.00037
2 Stretch 1 6 1.39429 0.00041
3 Stretch 1 9 1.08106 0.00005
4 Stretch 2 3 1.38874 -0.00012
5 Stretch 2 10 1.08265 -0.00055
6 Stretch 3 4 1.42323 0.00052
7 Stretch 3 11 1.08269 -0.00057
8 Stretch 4 5 1.42322 0.00049
9 Stretch 4 7 1.31419 0.00126
10 Stretch 4 8 2.55155 -0.00082
11 Stretch 5 6 1.38901 -0.00013
12 Stretch 5 12 1.08281 -0.00056
13 Stretch 6 13 1.08264 -0.00056
14 Stretch 7 8 2.06272 -0.00092
15 Bend 1 2 3 121.03682 -0.00009
16 Bend 1 2 10 119.43685 -0.00020
17 Bend 1 6 5 121.02528 -0.00008
18 Bend 1 6 13 119.44901 -0.00020
19 Bend 2 1 6 118.70428 0.00031
20 Bend 2 1 9 120.64213 -0.00016
21 Bend 2 3 4 121.46250 -0.00022
22 Bend 2 3 11 120.65632 0.00008
23 Bend 3 2 10 119.52464 0.00029
24 Bend 3 4 5 116.30167 0.00031
25 Bend 3 4 7 121.83674 -0.00015
26 Bend 3 4 8 108.15962 -0.00001
27 Bend 4 3 11 117.85444 0.00014
28 Bend 4 5 6 121.46728 -0.00023
29 Bend 4 5 12 117.86810 0.00014
30 Bend 4 7 8 95.59404 -0.00074
31 Bend 4 8 7 30.83729 0.00081
32 Bend 5 4 7 121.83819 -0.00015
33 Bend 5 4 8 107.04372 0.00002
34 Bend 5 6 13 119.52372 0.00028
35 Bend 6 1 9 120.64536 -0.00015
36 Bend 6 5 12 120.63495 0.00009
37 Bend 7 4 8 53.56867 -0.00007
38 Torsion 1 2 3 4 -0.15439 0.00000
39 Torsion 1 2 3 11 -178.23269 0.00001
40 Torsion 1 6 5 4 0.11797 -0.00000
41 Torsion 1 6 5 12 178.09456 -0.00001
42 Torsion 2 1 6 5 -0.47793 -0.00006
43 Torsion 2 1 6 13 179.00548 -0.00007
44 Torsion 2 3 4 5 -0.20337 -0.00006
45 Torsion 2 3 4 7 178.06725 0.00009
46 Torsion 2 3 4 8 120.20823 0.00017
47 Torsion 3 2 1 6 0.49602 0.00006
48 Torsion 3 2 1 9 179.45902 -0.00004
49 Torsion 3 4 5 6 0.22136 0.00006
50 Torsion 3 4 5 12 -177.80927 0.00006
51 Torsion 3 4 7 8 -89.86625 -0.00006
52 Torsion 3 4 8 7 116.60886 -0.00019
53 Torsion 4 3 2 10 179.37044 -0.00001
54 Torsion 4 5 6 13 -179.36506 0.00001
55 Torsion 5 4 3 11 177.92689 -0.00007
56 Torsion 5 4 7 8 88.30880 0.00010
57 Torsion 5 4 8 7 -117.35472 0.00020
58 Torsion 5 6 1 9 -179.44090 0.00004
59 Torsion 6 1 2 10 -179.02923 0.00007
60 Torsion 6 5 4 7 -178.04923 -0.00009
61 Torsion 6 5 4 8 -120.78627 -0.00015
62 Torsion 7 4 3 11 -3.80249 0.00008
63 Torsion 7 4 5 12 3.92014 -0.00008
64 Torsion 8 4 3 11 -61.66150 0.00016
65 Torsion 8 4 5 12 61.18310 -0.00014
66 Torsion 9 1 2 10 -0.06622 -0.00003
67 Torsion 9 1 6 13 0.04251 0.00004
68 Torsion 10 2 3 11 1.29214 -0.00000
69 Torsion 12 5 6 13 -1.38846 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42897E-07
Largest S eigenvalue : 8.42897E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.43D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 10057.4
Time prior to 1st pass: 10057.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3000262798 -8.16D+02 2.66D-04 1.84D-04 10125.3
d= 0,ls=0.0,diis 2 -469.3000587306 -3.25D-05 6.70D-05 3.36D-05 10193.2
d= 0,ls=0.0,diis 3 -469.3000563508 2.38D-06 3.13D-05 6.67D-05 10261.1
d= 0,ls=0.0,diis 4 -469.3000624116 -6.06D-06 8.05D-06 1.46D-06 10329.0
d= 0,ls=0.0,diis 5 -469.3000625525 -1.41D-07 4.11D-06 2.27D-07 10396.9
Total DFT energy = -469.300062552508
One electron energy = -1334.397988915533
Coulomb energy = 575.534686996184
Exchange-Corr. energy = -57.619089148098
Nuclear repulsion energy = 347.182328514939
Numeric. integr. density = 60.000029197806
Total iterative time = 339.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247917D+00
MO Center= 1.8D+00, 6.5D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658634 8 Na s 207 0.455140 8 Na s
205 -0.276353 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185030D+00
MO Center= 1.8D+00, 6.5D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.594244 8 Na px 210 0.443667 8 Na px
215 -0.219293 8 Na pz 101 0.191610 4 C s
212 -0.164193 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.184715D+00
MO Center= 1.8D+00, 6.6D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633886 8 Na py 211 0.473133 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182647D+00
MO Center= 1.8D+00, 6.6D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.590292 8 Na pz 212 0.442245 8 Na pz
213 0.220457 8 Na px 210 0.164654 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.441918D-01
MO Center= 1.5D+00, 9.1D-02, 7.7D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.460974 7 O s 184 0.371998 7 O s
93 0.201913 4 C s 176 -0.160303 7 O s
Vector 14 Occ=2.000000D+00 E=-8.122602D-01
MO Center= -9.3D-01, -4.7D-02, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237101 2 C s 151 0.237398 6 C s
6 0.233522 1 C s 64 0.175672 3 C s
122 0.175841 5 C s
Vector 15 Occ=2.000000D+00 E=-7.169879D-01
MO Center= -7.4D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256621 2 C s 151 -0.256249 6 C s
64 0.243200 3 C s 122 -0.243111 5 C s
Vector 16 Occ=2.000000D+00 E=-6.892859D-01
MO Center= -7.1D-01, -3.5D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293933 1 C s 93 -0.228060 4 C s
64 -0.185274 3 C s 122 -0.185021 5 C s
180 0.164494 7 O s 184 0.163180 7 O s
Vector 17 Occ=2.000000D+00 E=-5.774090D-01
MO Center= -6.4D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.227096 3 C s 130 -0.227358 5 C s
35 0.203574 2 C s 151 -0.203621 6 C s
64 -0.198185 3 C s 122 0.197755 5 C s
103 -0.164796 4 C py
Vector 18 Occ=2.000000D+00 E=-5.547072D-01
MO Center= -7.3D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247232 4 C s 6 0.209885 1 C s
Vector 19 Occ=2.000000D+00 E=-4.801427D-01
MO Center= -1.1D+00, -5.5D-02, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167813 1 C px 242 -0.151125 9 H s
Vector 20 Occ=2.000000D+00 E=-4.300567D-01
MO Center= -5.8D-01, -2.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.197951 3 C s 130 -0.198399 5 C s
103 -0.184948 4 C py 95 -0.183765 4 C py
8 -0.168693 1 C py 152 -0.168404 6 C px
36 0.160687 2 C px 65 -0.158130 3 C px
Vector 21 Occ=2.000000D+00 E=-4.257846D-01
MO Center= -5.4D-01, -2.5D-02, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.195732 4 C s
Vector 22 Occ=2.000000D+00 E=-3.922347D-01
MO Center= -7.9D-01, -3.7D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155496 6 C py
Vector 23 Occ=2.000000D+00 E=-3.804366D-01
MO Center= 3.0D-01, 2.1D-02, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.227841 7 O px 94 -0.203904 4 C px
14 -0.189950 1 C s 184 0.182939 7 O s
185 0.178454 7 O px 7 -0.168451 1 C px
177 0.160714 7 O px
Vector 24 Occ=2.000000D+00 E=-3.650631D-01
MO Center= 3.1D-01, 2.2D-02, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.282856 4 C s 96 0.213980 4 C pz
183 0.171500 7 O pz 187 0.155657 7 O pz
100 0.150459 4 C pz
Vector 25 Occ=2.000000D+00 E=-3.303634D-01
MO Center= -6.4D-01, -2.9D-02, 4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.172658 7 O px 7 0.159956 1 C px
152 -0.154576 6 C px 36 -0.152950 2 C px
Vector 26 Occ=2.000000D+00 E=-3.221580D-01
MO Center= -5.9D-01, -2.3D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226876 3 C s 130 -0.226563 5 C s
103 -0.189304 4 C py 8 0.179616 1 C py
37 -0.155191 2 C py 153 -0.150703 6 C py
Vector 27 Occ=2.000000D+00 E=-2.936884D-01
MO Center= -2.9D-01, -1.1D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224589 7 O pz 187 0.212468 7 O pz
9 -0.189984 1 C pz 179 0.155428 7 O pz
38 -0.151887 2 C pz 154 -0.152108 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.300447D-01
MO Center= -7.2D-01, -3.4D-02, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197447 2 C pz 154 -0.197000 6 C pz
67 0.194350 3 C pz 125 -0.194316 5 C pz
71 0.171584 3 C pz 129 -0.172333 5 C pz
42 0.161679 2 C pz 158 -0.161064 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.136644D-01
MO Center= 1.6D+00, 9.3D-02, 7.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.553049 3 C s 130 -0.554955 5 C s
103 -0.389323 4 C py 186 -0.389409 7 O py
182 -0.383550 7 O py 178 -0.269013 7 O py
73 0.197571 3 C px 99 0.192325 4 C py
131 -0.181147 5 C px
Vector 30 Occ=2.000000D+00 E=-1.742317D-01
MO Center= 8.0D-02, 9.6D-03, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.545267 4 C s 187 0.252933 7 O pz
183 0.244754 7 O pz 43 -0.204001 2 C s
159 -0.200818 6 C s 9 0.197536 1 C pz
13 0.192491 1 C pz 179 0.169965 7 O pz
67 -0.157974 3 C pz 125 -0.157646 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.236238D-02
MO Center= 1.9D+00, 5.3D-02, -3.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -1.036995 8 Na s 101 0.967133 4 C s
43 -0.458162 2 C s 159 -0.446403 6 C s
209 -0.351475 8 Na s 207 0.201381 8 Na s
73 -0.173072 3 C px 131 -0.152086 5 C px
132 -0.151354 5 C py
Vector 32 Occ=0.000000D+00 E=-9.470740D-03
MO Center= 1.6D+00, 4.2D-02, -2.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.682812 3 C s 130 -1.650430 5 C s
103 -1.457806 4 C py 131 -0.731665 5 C px
73 0.714168 3 C px 43 0.664804 2 C s
159 -0.641406 6 C s 274 0.579566 12 H s
264 -0.573691 11 H s 223 0.443497 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.625495D-03
MO Center= 7.3D-01, 5.3D-03, -2.5D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.748380 4 C s 14 0.609979 1 C s
226 -0.569437 8 Na px 159 -0.382635 6 C s
222 -0.370198 8 Na px 264 -0.369541 11 H s
274 -0.365944 12 H s 43 -0.361347 2 C s
225 0.359040 8 Na s 219 -0.317963 8 Na px
Vector 34 Occ=0.000000D+00 E= 1.302698D-03
MO Center= 2.2D+00, -9.8D-03, -5.2D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.318792 8 Na s 209 -1.164243 8 Na s
228 -0.660437 8 Na pz 208 -0.581447 8 Na s
101 0.349304 4 C s 14 -0.300808 1 C s
284 0.284370 13 H s 254 0.277929 10 H s
221 -0.274740 8 Na pz 43 -0.256237 2 C s
Vector 35 Occ=0.000000D+00 E= 6.477032D-03
MO Center= 1.1D+00, 2.5D-02, 2.6D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.405043 1 C s 102 -1.058834 4 C px
130 -1.055256 5 C s 72 -1.040909 3 C s
228 0.822424 8 Na pz 15 0.797285 1 C px
244 0.750162 9 H s 43 -0.698547 2 C s
159 -0.678494 6 C s 131 0.596636 5 C px
Vector 36 Occ=0.000000D+00 E= 8.499004D-03
MO Center= 9.8D-02, 9.4D-02, -4.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.654260 3 C s 159 -1.659090 6 C s
43 1.642771 2 C s 130 1.628423 5 C s
227 0.857075 8 Na py 74 0.534431 3 C py
131 -0.499872 5 C px 162 0.491181 6 C pz
73 0.484662 3 C px 46 -0.479831 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.796307D-02
MO Center= 2.2D+00, 8.8D-02, -1.4D+00, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.128131 4 C s 14 1.614400 1 C s
222 -1.562266 8 Na px 226 1.478143 8 Na px
244 -0.911017 9 H s 159 -0.844200 6 C s
43 -0.788972 2 C s 72 -0.533396 3 C s
102 -0.507810 4 C px 130 -0.510075 5 C s
Vector 38 Occ=0.000000D+00 E= 2.195125D-02
MO Center= 9.5D-01, 2.1D-03, -1.2D+00, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.612711 3 C s 130 -2.574468 5 C s
103 -1.665651 4 C py 223 1.559394 8 Na py
227 -1.399512 8 Na py 73 0.702944 3 C px
131 -0.693463 5 C px 161 0.688460 6 C py
45 0.646629 2 C py 284 0.575125 13 H s
Vector 39 Occ=0.000000D+00 E= 2.774780D-02
MO Center= 4.7D-01, 1.6D-02, -1.7D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.811353 1 C s 102 -2.447306 4 C px
130 -2.060623 5 C s 72 -2.002557 3 C s
224 1.995999 8 Na pz 244 -1.955429 9 H s
45 1.459445 2 C py 161 -1.315575 6 C py
101 -1.235444 4 C s 73 1.221425 3 C px
Vector 40 Occ=0.000000D+00 E= 3.106336D-02
MO Center= -7.8D-01, -1.1D-01, -2.9D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.981705 3 C s 130 -4.910555 5 C s
284 4.340456 13 H s 254 -4.216231 10 H s
161 2.926811 6 C py 45 2.565403 2 C py
44 -2.527584 2 C px 160 2.193278 6 C px
159 -1.686179 6 C s 264 -1.685285 11 H s
Vector 41 Occ=0.000000D+00 E= 3.190416D-02
MO Center= -8.2D-01, -2.7D-02, -1.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.766615 9 H s 14 -2.081789 1 C s
15 1.917377 1 C px 254 1.591418 10 H s
43 -1.497122 2 C s 284 1.453063 13 H s
159 -1.408310 6 C s 132 -1.122588 5 C py
74 1.105711 3 C py 226 1.030123 8 Na px
Vector 42 Occ=0.000000D+00 E= 3.445370D-02
MO Center= 4.2D-01, 4.3D-03, -1.1D+00, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.246589 4 C s 43 -4.139923 2 C s
159 -4.078041 6 C s 15 3.698113 1 C px
244 3.689014 9 H s 14 3.010478 1 C s
224 2.189214 8 Na pz 102 -2.086416 4 C px
74 2.044459 3 C py 132 -2.010625 5 C py
Vector 43 Occ=0.000000D+00 E= 4.210393D-02
MO Center= -1.0D-01, 9.7D-03, 4.6D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.982440 4 C s 14 6.875760 1 C s
15 5.117530 1 C px 274 -4.236983 12 H s
264 -4.176708 11 H s 244 3.748670 9 H s
43 -2.817456 2 C s 74 2.801115 3 C py
159 -2.797360 6 C s 102 -2.780628 4 C px
Vector 44 Occ=0.000000D+00 E= 5.337767D-02
MO Center= 9.4D-02, 4.1D-03, 2.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.584772 2 C s 159 -12.570374 6 C s
72 -9.026551 3 C s 130 8.956870 5 C s
274 8.149508 12 H s 264 -8.069542 11 H s
74 7.379395 3 C py 132 6.901675 5 C py
161 -6.038500 6 C py 45 -5.675542 2 C py
Vector 45 Occ=0.000000D+00 E= 6.297957D-02
MO Center= 6.8D-01, 2.9D-02, -1.9D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.235058 9 H s 254 -3.596362 10 H s
284 -3.544698 13 H s 15 3.417791 1 C px
130 -3.204547 5 C s 72 -3.060653 3 C s
209 2.972774 8 Na s 14 2.675787 1 C s
161 -2.352033 6 C py 264 2.359229 11 H s
Vector 46 Occ=0.000000D+00 E= 6.872428D-02
MO Center= -2.7D-01, -1.6D-02, -6.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.498245 4 C s 254 -4.234042 10 H s
284 -4.173475 13 H s 244 4.135546 9 H s
264 3.901724 11 H s 274 3.880510 12 H s
209 -3.164018 8 Na s 161 -2.873457 6 C py
45 2.789386 2 C py 15 2.736305 1 C px
Vector 47 Occ=0.000000D+00 E= 7.795823D-02
MO Center= 1.1D+00, 4.2D-02, -1.5D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.816348 4 C s 14 10.127942 1 C s
72 -5.240898 3 C s 159 -5.199732 6 C s
43 -5.074127 2 C s 130 -4.952566 5 C s
102 -3.982671 4 C px 161 -2.865469 6 C py
45 2.762464 2 C py 222 -2.550096 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.187893D-02
MO Center= 1.9D+00, 5.1D-02, -2.4D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.091362 6 C s 43 3.045908 2 C s
223 -2.653431 8 Na py 72 -2.382880 3 C s
130 2.133361 5 C s 220 1.609920 8 Na py
227 1.257812 8 Na py 161 -0.885570 6 C py
73 0.738565 3 C px 44 0.673825 2 C px
Vector 49 Occ=0.000000D+00 E= 9.160972D-02
MO Center= 5.1D-01, 1.5D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.958150 1 C s 102 -4.339153 4 C px
72 -3.746749 3 C s 130 -3.306778 5 C s
131 2.896706 5 C px 73 2.727751 3 C px
104 2.402393 4 C pz 133 -1.898034 5 C pz
75 -1.877208 3 C pz 15 1.752016 1 C px
Vector 50 Occ=0.000000D+00 E= 9.910749D-02
MO Center= -4.8D-01, -2.5D-03, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.522549 3 C s 130 -9.525586 5 C s
103 -8.991448 4 C py 73 4.415293 3 C px
43 3.950545 2 C s 131 -3.941476 5 C px
159 -3.515918 6 C s 132 -2.246915 5 C py
74 -1.904475 3 C py 44 1.759340 2 C px
Vector 51 Occ=0.000000D+00 E= 1.004425D-01
MO Center= 1.4D+00, 6.6D-02, -9.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.117135 4 C s 159 -4.826132 6 C s
43 -4.600774 2 C s 14 3.099356 1 C s
131 -2.264942 5 C px 221 -2.199806 8 Na pz
208 -2.174061 8 Na s 130 -2.053657 5 C s
73 -2.041517 3 C px 224 1.918029 8 Na pz
Vector 52 Occ=0.000000D+00 E= 1.069896D-01
MO Center= -3.8D-01, -5.3D-02, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.278508 4 C s 209 3.747704 8 Na s
159 -3.292505 6 C s 43 -2.964548 2 C s
264 -2.207277 11 H s 274 -2.205504 12 H s
224 1.489652 8 Na pz 208 -1.248930 8 Na s
102 -1.222090 4 C px 132 -1.220435 5 C py
Vector 53 Occ=0.000000D+00 E= 1.148262D-01
MO Center= 3.7D-01, 6.0D-03, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.829302 1 C s 101 27.135135 4 C s
72 -13.689938 3 C s 130 -13.331515 5 C s
159 -12.000471 6 C s 43 -11.854508 2 C s
102 -10.664008 4 C px 15 9.550516 1 C px
161 -6.374048 6 C py 45 6.262605 2 C py
Vector 54 Occ=0.000000D+00 E= 1.231346D-01
MO Center= -1.3D+00, -5.4D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.970076 6 C s 43 11.611740 2 C s
72 -6.546635 3 C s 44 6.451188 2 C px
103 -6.464216 4 C py 160 -6.252771 6 C px
130 6.174104 5 C s 131 -5.443505 5 C px
73 5.311986 3 C px 284 -3.604197 13 H s
Vector 55 Occ=0.000000D+00 E= 1.344491D-01
MO Center= -2.5D+00, -1.5D-01, 6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.907216 4 C s 43 -18.089415 2 C s
159 -17.677605 6 C s 15 12.323637 1 C px
244 10.425517 9 H s 14 8.501634 1 C s
132 -8.260343 5 C py 74 7.399464 3 C py
130 -6.065449 5 C s 72 -4.964532 3 C s
Vector 56 Occ=0.000000D+00 E= 1.377715D-01
MO Center= -1.4D+00, -6.7D-02, 6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.161543 3 C s 130 -44.354751 5 C s
43 -18.466604 2 C s 159 18.413400 6 C s
103 -17.599120 4 C py 161 12.157454 6 C py
45 11.647296 2 C py 132 -10.405200 5 C py
74 -10.179689 3 C py 254 -8.974815 10 H s
Vector 57 Occ=0.000000D+00 E= 1.441432D-01
MO Center= -4.7D-01, -7.7D-02, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.173740 5 C s 72 14.989129 3 C s
159 13.470384 6 C s 43 -13.368166 2 C s
74 -7.706502 3 C py 132 -7.662965 5 C py
103 -7.395684 4 C py 16 7.344501 1 C py
274 -5.862455 12 H s 264 5.601363 11 H s
Vector 58 Occ=0.000000D+00 E= 1.457882D-01
MO Center= 2.4D-01, 5.3D-02, -7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.513742 4 C s 104 -6.550280 4 C pz
131 -6.041299 5 C px 264 5.474488 11 H s
43 -5.349368 2 C s 73 -5.326894 3 C px
274 5.194692 12 H s 15 -4.828229 1 C px
133 4.353561 5 C pz 75 4.321049 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.485746D-01
MO Center= -9.7D-01, -1.6D-02, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.124185 1 C s 101 8.681697 4 C s
45 4.729634 2 C py 254 -4.689962 10 H s
284 -4.549170 13 H s 161 -4.475968 6 C py
264 -2.938029 11 H s 274 -2.925151 12 H s
130 -2.611752 5 C s 72 -2.418273 3 C s
Vector 60 Occ=0.000000D+00 E= 1.525976D-01
MO Center= -1.2D+00, -9.1D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.362389 4 C s 14 18.652776 1 C s
43 -9.372566 2 C s 130 -8.504963 5 C s
159 -7.866683 6 C s 72 -7.093023 3 C s
15 5.661441 1 C px 45 4.510887 2 C py
17 -4.197310 1 C pz 161 -4.029323 6 C py
Vector 61 Occ=0.000000D+00 E= 1.546421D-01
MO Center= -3.4D-01, -8.9D-04, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.523024 3 C s 130 -21.325044 5 C s
103 -16.566443 4 C py 159 16.613512 6 C s
43 -15.938961 2 C s 16 9.451138 1 C py
73 6.702897 3 C px 131 -5.746078 5 C px
132 -5.506014 5 C py 74 -4.878897 3 C py
Vector 62 Occ=0.000000D+00 E= 1.564801D-01
MO Center= 3.6D-01, -6.3D-02, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -36.783394 6 C s 43 36.356443 2 C s
72 -22.248337 3 C s 130 22.004449 5 C s
74 14.063347 3 C py 132 13.325228 5 C py
161 -13.014214 6 C py 45 -12.522920 2 C py
274 11.339598 12 H s 264 -10.996068 11 H s
Vector 63 Occ=0.000000D+00 E= 1.593054D-01
MO Center= -5.4D-01, 6.2D-02, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.718974 1 C px 14 10.084563 1 C s
101 8.124088 4 C s 244 5.487911 9 H s
102 -5.443717 4 C px 131 5.256632 5 C px
73 5.151804 3 C px 72 -4.824383 3 C s
264 -4.141345 11 H s 74 4.104250 3 C py
Vector 64 Occ=0.000000D+00 E= 1.708261D-01
MO Center= 4.0D-01, 3.0D-02, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.944378 4 C s 102 6.500255 4 C px
159 -3.945469 6 C s 43 -3.598288 2 C s
209 -3.397425 8 Na s 73 -3.213719 3 C px
131 -3.228463 5 C px 221 -2.975186 8 Na pz
188 -2.919665 7 O s 208 -2.833257 8 Na s
Vector 65 Occ=0.000000D+00 E= 1.748433D-01
MO Center= -1.8D-01, 2.1D-02, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.291425 4 C py 131 13.758449 5 C px
73 -13.657144 3 C px 43 -9.460352 2 C s
72 -8.811893 3 C s 159 8.794152 6 C s
130 8.238378 5 C s 16 -6.945353 1 C py
44 -6.830895 2 C px 160 6.458283 6 C px
Vector 66 Occ=0.000000D+00 E= 1.825580D-01
MO Center= -1.3D+00, -8.7D-02, 6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.833927 1 C s 15 10.332004 1 C px
130 -10.344576 5 C s 72 -10.080051 3 C s
161 -9.415763 6 C py 45 9.173662 2 C py
244 8.870862 9 H s 254 -8.660970 10 H s
284 -8.697034 13 H s 274 7.041625 12 H s
Vector 67 Occ=0.000000D+00 E= 1.895879D-01
MO Center= -1.2D-01, -2.3D-02, -9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.142664 1 C s 72 -22.307260 3 C s
101 -21.060112 4 C s 130 -20.819858 5 C s
160 12.595459 6 C px 44 11.916135 2 C px
159 9.540482 6 C s 43 9.251075 2 C s
73 9.203640 3 C px 131 9.242995 5 C px
Vector 68 Occ=0.000000D+00 E= 1.974999D-01
MO Center= -6.2D-01, -3.0D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.368008 5 C s 72 48.787285 3 C s
103 -31.876578 4 C py 132 -16.796505 5 C py
73 16.231369 3 C px 43 15.735816 2 C s
74 -15.428944 3 C py 159 -15.265233 6 C s
131 -13.670597 5 C px 16 -11.290579 1 C py
Vector 69 Occ=0.000000D+00 E= 2.023864D-01
MO Center= 3.4D-01, -8.1D-03, -8.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.838622 1 C s 72 -24.190259 3 C s
130 -22.312685 5 C s 160 14.840567 6 C px
131 14.019794 5 C px 44 13.003726 2 C px
73 12.815831 3 C px 45 12.093175 2 C py
161 -10.723885 6 C py 159 8.646279 6 C s
Vector 70 Occ=0.000000D+00 E= 2.161687D-01
MO Center= -6.8D-01, -6.0D-03, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.094185 4 C s 43 -26.481839 2 C s
73 -15.395626 3 C px 14 -13.928510 1 C s
44 -10.531731 2 C px 130 10.093910 5 C s
160 -8.714369 6 C px 159 -7.502608 6 C s
72 6.915684 3 C s 74 6.892553 3 C py
Vector 71 Occ=0.000000D+00 E= 2.169666D-01
MO Center= 1.2D-01, -4.0D-03, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -69.087557 6 C s 43 66.035927 2 C s
103 -44.359401 4 C py 131 -30.262331 5 C px
73 29.586260 3 C px 72 13.364201 3 C s
132 -12.106553 5 C py 130 -12.009356 5 C s
160 -9.916942 6 C px 44 8.600145 2 C px
Vector 72 Occ=0.000000D+00 E= 2.308287D-01
MO Center= -3.4D-01, -1.1D-02, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 71.168740 1 C s 101 61.553739 4 C s
72 -38.089347 3 C s 130 -35.044113 5 C s
159 -32.893882 6 C s 43 -31.210384 2 C s
15 17.364912 1 C px 102 -16.115579 4 C px
161 -10.206409 6 C py 45 10.052300 2 C py
Vector 73 Occ=0.000000D+00 E= 2.385899D-01
MO Center= -2.4D-01, -1.3D-02, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 83.376182 4 C s 159 -38.561568 6 C s
43 -37.773018 2 C s 14 16.869536 1 C s
132 -15.118757 5 C py 74 13.342032 3 C py
44 -13.087904 2 C px 160 -12.995644 6 C px
73 -12.907041 3 C px 131 -11.919334 5 C px
Vector 74 Occ=0.000000D+00 E= 2.581090D-01
MO Center= 1.1D+00, 5.1D-02, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -53.848484 5 C s 72 52.163843 3 C s
159 35.382095 6 C s 43 -34.756710 2 C s
103 -33.753853 4 C py 16 20.776793 1 C py
132 -20.562029 5 C py 74 -19.202333 3 C py
45 18.439346 2 C py 161 16.436576 6 C py
Vector 75 Occ=0.000000D+00 E= 2.614306D-01
MO Center= 1.0D+00, 4.7D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.856733 1 C s 72 -12.060192 3 C s
102 -10.769654 4 C px 73 10.651990 3 C px
131 9.124888 5 C px 45 8.568905 2 C py
161 -7.870729 6 C py 43 5.745375 2 C s
130 -4.563849 5 C s 284 -3.896479 13 H s
Vector 76 Occ=0.000000D+00 E= 2.643171D-01
MO Center= -1.3D+00, -7.0D-02, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 91.290796 1 C py 160 -85.714210 6 C px
44 80.876288 2 C px 73 79.014971 3 C px
103 -74.795285 4 C py 131 -75.117116 5 C px
130 49.488390 5 C s 72 -48.896633 3 C s
45 47.417497 2 C py 132 -40.748451 5 C py
Vector 77 Occ=0.000000D+00 E= 2.787363D-01
MO Center= 1.1D+00, 6.0D-02, -1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.315160 4 C s 159 -25.471421 6 C s
43 -23.191586 2 C s 14 -15.952722 1 C s
73 -14.701121 3 C px 131 -14.310958 5 C px
160 -10.570176 6 C px 44 -9.672307 2 C px
130 7.109790 5 C s 132 -6.490368 5 C py
Vector 78 Occ=0.000000D+00 E= 2.869909D-01
MO Center= 7.9D-01, 8.0D-03, -6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.379667 4 C s 43 -14.953904 2 C s
14 -13.531776 1 C s 159 -13.567135 6 C s
160 -9.462922 6 C px 72 8.842803 3 C s
132 -7.848203 5 C py 131 -7.620699 5 C px
161 5.927089 6 C py 44 -5.153906 2 C px
Vector 79 Occ=0.000000D+00 E= 2.912937D-01
MO Center= 6.7D-01, -1.5D-02, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 44.745066 4 C py 130 40.354028 5 C s
72 -39.495052 3 C s 73 -34.877542 3 C px
131 33.049286 5 C px 132 26.159310 5 C py
16 -25.392247 1 C py 45 -24.432301 2 C py
161 -22.119057 6 C py 160 21.724636 6 C px
Vector 80 Occ=0.000000D+00 E= 2.969022D-01
MO Center= 5.8D-02, -2.8D-02, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.410424 4 C s 15 10.608592 1 C px
74 10.657063 3 C py 43 -10.432421 2 C s
132 -9.304513 5 C py 14 -7.671029 1 C s
159 -7.283493 6 C s 44 -7.088932 2 C px
160 -6.538358 6 C px 45 -6.229603 2 C py
Vector 81 Occ=0.000000D+00 E= 3.002132D-01
MO Center= -5.6D-01, -4.0D-03, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -41.833589 6 C s 43 41.612036 2 C s
16 -36.389299 1 C py 160 23.786052 6 C px
44 -22.928158 2 C px 132 22.521073 5 C py
74 22.370577 3 C py 103 18.647443 4 C py
130 17.584760 5 C s 45 -17.244506 2 C py
Vector 82 Occ=0.000000D+00 E= 3.068100D-01
MO Center= -6.2D-01, -2.0D-02, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.561519 4 C s 14 22.291476 1 C s
72 -11.385226 3 C s 159 -10.949075 6 C s
15 8.482012 1 C px 43 -8.339441 2 C s
130 -7.843701 5 C s 161 -7.420257 6 C py
97 -5.988293 4 C s 45 5.307708 2 C py
Vector 83 Occ=0.000000D+00 E= 3.179205D-01
MO Center= -3.0D-01, -1.0D-02, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.611228 2 C py 161 -9.499499 6 C py
130 -9.302573 5 C s 14 8.624457 1 C s
101 8.620513 4 C s 15 8.203669 1 C px
72 -8.028165 3 C s 284 -7.311722 13 H s
254 -7.267574 10 H s 74 -6.735835 3 C py
Vector 84 Occ=0.000000D+00 E= 3.231276D-01
MO Center= -1.5D+00, -8.2D-02, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.858684 2 C s 159 -39.552230 6 C s
72 -34.671499 3 C s 130 34.677985 5 C s
44 22.219269 2 C px 160 -20.747713 6 C px
131 -20.526139 5 C px 73 19.827745 3 C px
103 -12.743401 4 C py 161 -11.925976 6 C py
Vector 85 Occ=0.000000D+00 E= 3.395106D-01
MO Center= 1.9D-01, 9.8D-03, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.343631 4 C s 15 12.722323 1 C px
159 -8.396213 6 C s 244 7.755029 9 H s
43 -7.462175 2 C s 160 -7.339572 6 C px
44 -6.461815 2 C px 243 4.439216 9 H s
132 -3.840164 5 C py 74 3.348852 3 C py
Vector 86 Occ=0.000000D+00 E= 3.585502D-01
MO Center= 3.8D-02, 1.1D-02, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 66.114882 1 C s 72 -32.406830 3 C s
130 -31.393245 5 C s 15 20.203724 1 C px
101 18.214341 4 C s 131 16.222127 5 C px
73 15.182143 3 C px 102 -15.181841 4 C px
45 13.500349 2 C py 161 -12.726972 6 C py
Vector 87 Occ=0.000000D+00 E= 3.618990D-01
MO Center= 1.3D+00, 8.5D-02, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 29.796199 4 C py 130 24.116712 5 C s
72 -21.863276 3 C s 73 -16.743635 3 C px
131 15.755882 5 C px 159 15.577549 6 C s
43 -14.670371 2 C s 68 -5.627007 3 C s
264 5.502357 11 H s 126 5.463325 5 C s
Vector 88 Occ=0.000000D+00 E= 3.797698D-01
MO Center= -5.2D-01, -2.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.122541 3 C s 130 -45.566353 5 C s
43 -26.914730 2 C s 132 -25.187368 5 C py
74 -22.228437 3 C py 159 22.286646 6 C s
103 -20.698930 4 C py 161 17.348916 6 C py
45 16.104895 2 C py 274 -9.203304 12 H s
Vector 89 Occ=0.000000D+00 E= 3.798623D-01
MO Center= 1.5D+00, 2.6D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.225278 4 C s 159 -16.676921 6 C s
130 13.794934 5 C s 74 11.042872 3 C py
43 -7.701694 2 C s 45 -7.472575 2 C py
73 -7.398583 3 C px 15 7.252316 1 C px
14 -5.826259 1 C s 160 -5.354371 6 C px
Vector 90 Occ=0.000000D+00 E= 4.028805D-01
MO Center= 3.1D-01, -7.9D-03, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.160148 6 C s 43 12.916332 2 C s
161 -9.023138 6 C py 45 -8.741576 2 C py
103 -8.216239 4 C py 130 -7.289358 5 C s
72 6.959705 3 C s 284 -4.699563 13 H s
254 4.652167 10 H s 16 -3.680775 1 C py
Vector 91 Occ=0.000000D+00 E= 4.054670D-01
MO Center= 1.4D+00, 8.9D-02, -7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.164509 1 C s 101 20.578305 4 C s
130 -11.051875 5 C s 72 -9.778481 3 C s
43 -9.002242 2 C s 159 -8.493196 6 C s
188 -7.689984 7 O s 45 5.744802 2 C py
161 -5.558986 6 C py 15 4.190103 1 C px
Vector 92 Occ=0.000000D+00 E= 4.230724D-01
MO Center= 3.7D-01, 7.0D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.782086 4 C s 14 29.643338 1 C s
159 -23.787159 6 C s 43 -20.324886 2 C s
72 -17.615614 3 C s 15 8.129138 1 C px
102 -7.584967 4 C px 130 -7.563393 5 C s
161 -7.012689 6 C py 188 -6.991627 7 O s
Vector 93 Occ=0.000000D+00 E= 4.254172D-01
MO Center= 1.4D+00, -5.2D-02, -7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -44.320029 5 C s 72 41.395107 3 C s
43 -15.700733 2 C s 103 -13.456369 4 C py
159 11.905710 6 C s 44 -8.787281 2 C px
160 8.233491 6 C px 74 -7.313755 3 C py
132 -7.330142 5 C py 16 -6.551619 1 C py
Vector 94 Occ=0.000000D+00 E= 4.350205D-01
MO Center= 7.7D-01, 8.9D-02, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.301277 1 C s 73 9.740925 3 C px
101 -9.421144 4 C s 131 8.623204 5 C px
43 8.360308 2 C s 72 -7.974565 3 C s
159 6.844450 6 C s 45 6.117803 2 C py
102 -5.879521 4 C px 161 -5.576619 6 C py
Vector 95 Occ=0.000000D+00 E= 4.501284D-01
MO Center= -1.1D-01, -8.3D-04, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.176303 4 C s 14 31.115337 1 C s
43 -15.953017 2 C s 159 -15.900264 6 C s
102 -13.674035 4 C px 72 -12.667561 3 C s
130 -12.674249 5 C s 15 10.705904 1 C px
161 -8.630379 6 C py 45 7.994604 2 C py
Vector 96 Occ=0.000000D+00 E= 4.672990D-01
MO Center= -4.3D-01, 6.9D-03, 6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.802477 4 C s 10 -5.121694 1 C s
188 -4.012649 7 O s 68 -3.846196 3 C s
14 3.615590 1 C s 126 -3.536559 5 C s
39 -3.106423 2 C s 159 -2.868110 6 C s
15 -2.836305 1 C px 104 -2.822498 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.699851D-01
MO Center= -6.2D-01, -6.7D-02, 3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.474529 5 C s 68 5.347477 3 C s
155 -5.001103 6 C s 39 4.798819 2 C s
159 3.327468 6 C s 43 -3.208260 2 C s
72 -2.795598 3 C s 130 2.734753 5 C s
122 2.104849 5 C s 64 -2.050357 3 C s
Vector 98 Occ=0.000000D+00 E= 4.920313D-01
MO Center= -5.6D-01, -3.7D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.201379 4 C s 43 -10.472470 2 C s
159 -10.461949 6 C s 97 -8.092423 4 C s
102 -5.111108 4 C px 15 4.950856 1 C px
126 -4.727445 5 C s 68 -4.678691 3 C s
10 4.235704 1 C s 160 -3.943959 6 C px
Vector 99 Occ=0.000000D+00 E= 5.055310D-01
MO Center= -1.1D+00, -3.8D-02, 5.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.422840 4 C py 72 -14.987376 3 C s
130 14.950768 5 C s 73 -12.615808 3 C px
131 11.432395 5 C px 132 10.837040 5 C py
74 9.543690 3 C py 43 -7.679189 2 C s
159 7.365011 6 C s 45 -6.837294 2 C py
center of mass
--------------
x = 0.24085645 y = 0.00902533 z = -0.10595600
moments of inertia (a.u.)
------------------
732.066470729410 -28.953896061873 451.741381470328
-28.953896061873 1358.898069068808 19.997446362354
451.741381470328 19.997446362354 1258.131486067646
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.753156 -2.898932 -2.898932 6.551020
1 0 1 0 -0.015356 -0.093545 -0.093545 0.171734
1 0 0 1 -3.183562 -0.887900 -0.887900 -1.407761
2 2 0 0 -35.066333 -268.139797 -268.139797 501.213261
2 1 1 0 -0.302926 -7.301838 -7.301838 14.300751
2 1 0 1 -11.776580 109.266772 109.266772 -230.310124
2 0 2 0 -33.793989 -112.039804 -112.039804 190.285620
2 0 1 1 -0.435018 5.027128 5.027128 -10.489273
2 0 0 2 -23.303724 -114.305883 -114.305883 205.308043
Line search:
step= 1.00 grad=-5.2D-05 hess= 9.6D-06 energy= -469.300063 mode=downhill
new step= 2.71 predicted energy= -469.300090
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.12609542 -0.11269990 0.73577017
2 C 6.0000 -1.49200612 1.12302025 0.61605293
3 C 6.0000 -0.12300346 1.20787887 0.39860120
4 C 6.0000 0.68399787 0.04491792 0.27767715
5 C 6.0000 0.01375349 -1.20073472 0.40999988
6 C 6.0000 -1.35658134 -1.26959045 0.62700190
7 O 8.0000 1.97086528 0.11674836 0.01795675
8 Na 11.0000 1.86554669 0.06388845 -2.03845388
9 H 1.0000 -3.19002000 -0.17217548 0.91599079
10 H 1.0000 -2.07530711 2.03185081 0.71261988
11 H 1.0000 0.36441887 2.17334155 0.32732265
12 H 1.0000 0.60745975 -2.10569805 0.34991728
13 H 1.0000 -1.83320417 -2.23771278 0.73244213
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 346.5985171054
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
7.1085318316 0.1570698155 -1.6070731164
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.55340E-07
Largest S eigenvalue : 8.55340E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.55D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 10400.8
Time prior to 1st pass: 10400.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2999900495 -8.16D+02 4.51D-04 5.31D-04 10468.5
d= 0,ls=0.0,diis 2 -469.3000863276 -9.63D-05 1.08D-04 8.06D-05 10536.2
d= 0,ls=0.0,diis 3 -469.3000801077 6.22D-06 4.96D-05 1.67D-04 10603.9
d= 0,ls=0.0,diis 4 -469.3000955050 -1.54D-05 1.28D-05 4.08D-06 10671.7
d= 0,ls=0.0,diis 5 -469.3000958924 -3.87D-07 6.88D-06 5.89D-07 10739.4
Total DFT energy = -469.300095892359
One electron energy = -1333.263573302641
Coulomb energy = 574.984090957427
Exchange-Corr. energy = -57.619130652505
Nuclear repulsion energy = 346.598517105360
Numeric. integr. density = 60.000028342689
Total iterative time = 338.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248228D+00
MO Center= 1.9D+00, 6.4D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658635 8 Na s 207 0.455159 8 Na s
205 -0.276353 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185331D+00
MO Center= 1.9D+00, 6.4D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.605990 8 Na px 210 0.452437 8 Na px
101 0.188305 4 C s 215 -0.184839 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185028D+00
MO Center= 1.9D+00, 6.4D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633880 8 Na py 211 0.473137 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182894D+00
MO Center= 1.9D+00, 6.4D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.602027 8 Na pz 212 0.451044 8 Na pz
213 0.185872 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.436530D-01
MO Center= 1.5D+00, 9.1D-02, 7.0D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.461504 7 O s 184 0.371913 7 O s
93 0.200662 4 C s 176 -0.160430 7 O s
Vector 14 Occ=2.000000D+00 E=-8.116049D-01
MO Center= -9.3D-01, -4.7D-02, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.236839 2 C s 151 0.237174 6 C s
6 0.233303 1 C s 64 0.175926 3 C s
122 0.176124 5 C s
Vector 15 Occ=2.000000D+00 E=-7.159641D-01
MO Center= -7.5D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256511 2 C s 151 -0.256133 6 C s
64 0.243470 3 C s 122 -0.243284 5 C s
Vector 16 Occ=2.000000D+00 E=-6.887950D-01
MO Center= -7.1D-01, -3.5D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294085 1 C s 93 -0.228885 4 C s
64 -0.184990 3 C s 122 -0.184812 5 C s
180 0.164625 7 O s 184 0.162490 7 O s
Vector 17 Occ=2.000000D+00 E=-5.765154D-01
MO Center= -6.4D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.224177 3 C s 130 -0.224580 5 C s
35 0.203700 2 C s 151 -0.203669 6 C s
64 -0.198110 3 C s 122 0.197645 5 C s
103 -0.163572 4 C py
Vector 18 Occ=2.000000D+00 E=-5.539328D-01
MO Center= -7.3D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247182 4 C s 6 0.210073 1 C s
Vector 19 Occ=2.000000D+00 E=-4.794257D-01
MO Center= -1.1D+00, -5.5D-02, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167669 1 C px 242 -0.151025 9 H s
Vector 20 Occ=2.000000D+00 E=-4.293431D-01
MO Center= -5.9D-01, -2.6D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.195776 3 C s 130 -0.196496 5 C s
95 -0.183926 4 C py 103 -0.183883 4 C py
8 -0.168591 1 C py 152 -0.168337 6 C px
36 0.160633 2 C px 65 -0.158053 3 C px
Vector 21 Occ=2.000000D+00 E=-4.248357D-01
MO Center= -5.4D-01, -2.5D-02, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.194239 4 C s
Vector 22 Occ=2.000000D+00 E=-3.910521D-01
MO Center= -7.9D-01, -3.6D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155445 6 C py
Vector 23 Occ=2.000000D+00 E=-3.803517D-01
MO Center= 3.0D-01, 2.1D-02, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.227711 7 O px 94 -0.204259 4 C px
14 -0.185414 1 C s 184 0.181057 7 O s
185 0.179319 7 O px 7 -0.167673 1 C px
177 0.160582 7 O px
Vector 24 Occ=2.000000D+00 E=-3.642689D-01
MO Center= 3.1D-01, 2.2D-02, 3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.283681 4 C s 96 0.213544 4 C pz
183 0.172253 7 O pz 187 0.156862 7 O pz
100 0.150885 4 C pz
Vector 25 Occ=2.000000D+00 E=-3.297767D-01
MO Center= -6.6D-01, -3.0D-02, 4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.170631 7 O px 7 0.160646 1 C px
152 -0.154990 6 C px 36 -0.153371 2 C px
Vector 26 Occ=2.000000D+00 E=-3.211348D-01
MO Center= -6.0D-01, -2.2D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.228545 3 C s 130 -0.228313 5 C s
103 -0.187541 4 C py 8 0.179777 1 C py
37 -0.155288 2 C py 153 -0.150695 6 C py
Vector 27 Occ=2.000000D+00 E=-2.930173D-01
MO Center= -2.9D-01, -1.1D-02, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224337 7 O pz 187 0.212209 7 O pz
9 -0.189733 1 C pz 179 0.155259 7 O pz
38 -0.151933 2 C pz 154 -0.152197 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.289987D-01
MO Center= -7.2D-01, -3.3D-02, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197499 2 C pz 154 -0.197011 6 C pz
67 0.193925 3 C pz 125 -0.193871 5 C pz
71 0.170843 3 C pz 129 -0.171665 5 C pz
42 0.161920 2 C pz 158 -0.161250 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.136119D-01
MO Center= 1.6D+00, 9.3D-02, 6.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.561943 5 C s 72 0.558949 3 C s
186 -0.389230 7 O py 103 -0.386104 4 C py
182 -0.382984 7 O py 178 -0.268625 7 O py
73 0.194590 3 C px 99 0.194307 4 C py
131 -0.177429 5 C px
Vector 30 Occ=2.000000D+00 E=-1.735990D-01
MO Center= 7.3D-02, 9.6D-03, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.538578 4 C s 187 0.251636 7 O pz
183 0.243592 7 O pz 43 -0.200240 2 C s
9 0.197523 1 C pz 159 -0.196960 6 C s
13 0.192890 1 C pz 179 0.169145 7 O pz
67 -0.158215 3 C pz 125 -0.157892 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.302594D-02
MO Center= 2.0D+00, 5.0D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -1.033998 8 Na s 101 0.940441 4 C s
43 -0.445056 2 C s 159 -0.430599 6 C s
209 -0.341933 8 Na s 207 0.202024 8 Na s
73 -0.166134 3 C px 132 -0.153413 5 C py
Vector 32 Occ=0.000000D+00 E=-9.458633D-03
MO Center= 1.7D+00, 3.8D-02, -2.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.704011 3 C s 130 -1.662819 5 C s
103 -1.533806 4 C py 131 -0.789822 5 C px
73 0.772278 3 C px 43 0.712360 2 C s
159 -0.683271 6 C s 274 0.591859 12 H s
264 -0.584592 11 H s 223 0.448659 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.759294D-03
MO Center= 9.1D-01, 1.1D-02, -2.5D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.700835 4 C s 14 0.587758 1 C s
226 -0.563766 8 Na px 222 -0.376618 8 Na px
159 -0.358944 6 C s 264 -0.353837 11 H s
274 -0.346684 12 H s 219 -0.330128 8 Na px
225 0.328357 8 Na s 43 -0.325404 2 C s
Vector 34 Occ=0.000000D+00 E= 1.132113D-03
MO Center= 2.2D+00, -2.0D-02, -5.3D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.309100 8 Na s 209 -1.150183 8 Na s
228 -0.667040 8 Na pz 208 -0.582355 8 Na s
14 -0.362681 1 C s 101 0.300398 4 C s
284 0.282051 13 H s 254 0.276343 10 H s
221 -0.266041 8 Na pz 43 -0.236674 2 C s
Vector 35 Occ=0.000000D+00 E= 6.433078D-03
MO Center= 1.1D+00, 3.5D-02, 3.2D-01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.493235 1 C s 102 -1.102223 4 C px
72 -1.091006 3 C s 130 -1.087043 5 C s
15 0.812119 1 C px 228 0.799064 8 Na pz
244 0.747779 9 H s 43 -0.695416 2 C s
159 -0.696262 6 C s 131 0.616411 5 C px
Vector 36 Occ=0.000000D+00 E= 9.258576D-03
MO Center= 1.4D-01, 9.1D-02, -4.9D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.732429 3 C s 130 1.713329 5 C s
159 -1.621736 6 C s 43 1.613375 2 C s
227 0.890386 8 Na py 74 0.534224 3 C py
162 0.485134 6 C pz 46 -0.473545 2 C pz
131 -0.464676 5 C px 132 0.458774 5 C py
Vector 37 Occ=0.000000D+00 E= 1.784254D-02
MO Center= 2.3D+00, 8.5D-02, -1.4D+00, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.168144 4 C s 14 1.693689 1 C s
222 -1.557453 8 Na px 226 1.484763 8 Na px
159 -0.863409 6 C s 244 -0.863767 9 H s
43 -0.802015 2 C s 72 -0.594362 3 C s
130 -0.570177 5 C s 102 -0.542159 4 C px
Vector 38 Occ=0.000000D+00 E= 2.195887D-02
MO Center= 9.3D-01, -4.7D-03, -1.2D+00, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.470072 3 C s 130 -2.424918 5 C s
103 -1.595383 4 C py 223 1.529914 8 Na py
227 -1.377684 8 Na py 73 0.674545 3 C px
131 -0.677013 5 C px 161 0.645879 6 C py
45 0.596464 2 C py 284 0.554074 13 H s
Vector 39 Occ=0.000000D+00 E= 2.762901D-02
MO Center= 6.2D-01, 2.1D-02, -1.9D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.137080 1 C s 102 -2.529029 4 C px
130 -2.160311 5 C s 72 -2.108762 3 C s
224 2.095807 8 Na pz 244 -1.872575 9 H s
45 1.545058 2 C py 161 -1.406727 6 C py
73 1.231007 3 C px 254 -1.200597 10 H s
Vector 40 Occ=0.000000D+00 E= 3.120700D-02
MO Center= -7.7D-01, -1.1D-01, -2.8D-01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.941702 3 C s 130 -4.869886 5 C s
284 4.302986 13 H s 254 -4.169045 10 H s
161 2.888946 6 C py 45 2.522570 2 C py
44 -2.506560 2 C px 160 2.178597 6 C px
159 -1.753461 6 C s 264 -1.745990 11 H s
Vector 41 Occ=0.000000D+00 E= 3.243688D-02
MO Center= -7.5D-01, -2.4D-02, -9.0D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 3.181847 9 H s 15 2.407594 1 C px
43 -2.067395 2 C s 159 -1.955225 6 C s
254 1.578391 10 H s 284 1.436928 13 H s
132 -1.371499 5 C py 74 1.362589 3 C py
14 -1.325295 1 C s 101 1.317105 4 C s
Vector 42 Occ=0.000000D+00 E= 3.473912D-02
MO Center= 2.1D-01, -5.7D-03, -8.6D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.370706 4 C s 43 -3.953205 2 C s
159 -3.889833 6 C s 15 3.418297 1 C px
244 3.354148 9 H s 14 2.935891 1 C s
224 2.008958 8 Na pz 74 1.912049 3 C py
132 -1.893234 5 C py 102 -1.848423 4 C px
Vector 43 Occ=0.000000D+00 E= 4.228866D-02
MO Center= -8.9D-02, 1.2D-02, 4.6D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.025688 4 C s 14 6.811718 1 C s
15 5.116020 1 C px 274 -4.264485 12 H s
264 -4.190152 11 H s 244 3.764080 9 H s
43 -2.820721 2 C s 74 2.823412 3 C py
102 -2.790001 4 C px 159 -2.798609 6 C s
Vector 44 Occ=0.000000D+00 E= 5.361180D-02
MO Center= 7.0D-02, 2.6D-03, 2.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.561585 2 C s 159 -12.544295 6 C s
72 -9.078572 3 C s 130 8.998227 5 C s
274 8.162159 12 H s 264 -8.069607 11 H s
74 7.368734 3 C py 132 6.888287 5 C py
161 -6.051918 6 C py 45 -5.663809 2 C py
Vector 45 Occ=0.000000D+00 E= 6.294880D-02
MO Center= 7.5D-01, 3.2D-02, -1.9D+00, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.200187 9 H s 254 -3.537362 10 H s
284 -3.475532 13 H s 15 3.384149 1 C px
130 -3.063110 5 C s 209 2.937454 8 Na s
72 -2.893459 3 C s 14 2.519703 1 C s
264 2.309549 11 H s 161 -2.284429 6 C py
Vector 46 Occ=0.000000D+00 E= 6.889764D-02
MO Center= -3.1D-01, -1.7D-02, -5.8D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.342380 4 C s 254 -4.299081 10 H s
284 -4.227078 13 H s 244 4.197160 9 H s
264 3.907900 11 H s 274 3.882735 12 H s
209 -3.096910 8 Na s 161 -2.925943 6 C py
45 2.852733 2 C py 15 2.798494 1 C px
Vector 47 Occ=0.000000D+00 E= 7.792998D-02
MO Center= 1.2D+00, 4.2D-02, -1.6D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.940974 4 C s 14 10.366092 1 C s
72 -5.471220 3 C s 159 -5.212917 6 C s
130 -5.144074 5 C s 43 -5.068939 2 C s
102 -3.974708 4 C px 161 -2.931535 6 C py
45 2.818036 2 C py 222 -2.571054 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.150906D-02
MO Center= 1.9D+00, 4.5D-02, -2.4D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.976268 6 C s 43 2.901330 2 C s
223 -2.654432 8 Na py 72 -2.231474 3 C s
130 1.913456 5 C s 220 1.603296 8 Na py
227 1.262966 8 Na py 73 0.892918 3 C px
131 -0.787573 5 C px 44 0.777411 2 C px
Vector 49 Occ=0.000000D+00 E= 9.145848D-02
MO Center= 5.3D-01, 1.4D-02, 3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.272924 1 C s 102 -4.439463 4 C px
72 -3.971023 3 C s 130 -3.439737 5 C s
131 2.936514 5 C px 73 2.736041 3 C px
104 2.442495 4 C pz 133 -1.906902 5 C pz
75 -1.879732 3 C pz 15 1.783878 1 C px
Vector 50 Occ=0.000000D+00 E= 9.921233D-02
MO Center= -4.4D-01, 3.8D-03, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.283692 3 C s 130 -10.281038 5 C s
103 -9.390658 4 C py 73 4.594358 3 C px
131 -4.036352 5 C px 43 3.495505 2 C s
159 -2.979685 6 C s 132 -2.564964 5 C py
74 -2.230219 3 C py 44 1.815618 2 C px
Vector 51 Occ=0.000000D+00 E= 1.002810D-01
MO Center= 1.5D+00, 6.7D-02, -9.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.388145 4 C s 159 -4.848704 6 C s
43 -4.609892 2 C s 14 3.603122 1 C s
130 -2.415878 5 C s 131 -2.209424 5 C px
221 -2.213003 8 Na pz 208 -2.180306 8 Na s
224 1.953069 8 Na pz 73 -1.911536 3 C px
Vector 52 Occ=0.000000D+00 E= 1.067114D-01
MO Center= -3.5D-01, -5.8D-02, -8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.576952 4 C s 209 3.693662 8 Na s
159 -2.984761 6 C s 43 -2.603592 2 C s
264 -2.180497 11 H s 274 -2.179486 12 H s
224 1.459775 8 Na pz 284 1.292823 13 H s
254 1.277747 10 H s 208 -1.213322 8 Na s
Vector 53 Occ=0.000000D+00 E= 1.149320D-01
MO Center= 3.7D-01, 4.1D-03, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.349265 1 C s 101 26.707276 4 C s
72 -13.620384 3 C s 130 -13.176424 5 C s
159 -11.701344 6 C s 43 -11.524637 2 C s
102 -10.660074 4 C px 15 9.361263 1 C px
161 -6.256968 6 C py 45 6.139232 2 C py
Vector 54 Occ=0.000000D+00 E= 1.233488D-01
MO Center= -1.3D+00, -5.2D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.204560 6 C s 43 11.784197 2 C s
103 -6.922410 4 C py 44 6.665747 2 C px
160 -6.482814 6 C px 72 -6.385800 3 C s
130 5.946860 5 C s 131 -5.742097 5 C px
73 5.629909 3 C px 284 -3.624435 13 H s
Vector 55 Occ=0.000000D+00 E= 1.347155D-01
MO Center= -2.5D+00, -1.5D-01, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.260818 4 C s 43 -18.167550 2 C s
159 -17.685396 6 C s 15 12.204552 1 C px
244 10.370015 9 H s 132 -8.327153 5 C py
14 8.259722 1 C s 74 7.373315 3 C py
130 -6.290992 5 C s 72 -4.960673 3 C s
Vector 56 Occ=0.000000D+00 E= 1.381401D-01
MO Center= -1.4D+00, -6.6D-02, 6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -44.197789 5 C s 72 43.962953 3 C s
43 -17.885585 2 C s 103 -17.875704 4 C py
159 17.836872 6 C s 161 12.088322 6 C py
45 11.613351 2 C py 132 -10.242343 5 C py
74 -9.995861 3 C py 254 -8.925539 10 H s
Vector 57 Occ=0.000000D+00 E= 1.444291D-01
MO Center= -4.9D-01, -8.4D-02, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.907410 5 C s 72 15.660428 3 C s
43 -13.243294 2 C s 159 13.305496 6 C s
103 -8.173872 4 C py 74 -7.728384 3 C py
132 -7.753167 5 C py 16 7.581274 1 C py
274 -5.710174 12 H s 264 5.433180 11 H s
Vector 58 Occ=0.000000D+00 E= 1.460874D-01
MO Center= 1.3D-01, 4.9D-02, -7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.246614 4 C s 104 -6.400301 4 C pz
131 -6.093953 5 C px 264 5.440709 11 H s
73 -5.273212 3 C px 15 -5.168128 1 C px
274 5.138005 12 H s 43 -5.047770 2 C s
133 4.328572 5 C pz 75 4.286380 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.488676D-01
MO Center= -8.7D-01, -3.3D-03, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.809334 1 C s 101 9.723173 4 C s
45 4.843246 2 C py 254 -4.743817 10 H s
284 -4.563938 13 H s 161 -4.539713 6 C py
264 -3.271198 11 H s 274 -3.287235 12 H s
130 -2.919063 5 C s 72 -2.654635 3 C s
Vector 60 Occ=0.000000D+00 E= 1.530092D-01
MO Center= -1.2D+00, -9.6D-02, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.130480 4 C s 14 18.808065 1 C s
43 -9.628343 2 C s 130 -9.061167 5 C s
159 -7.543481 6 C s 72 -7.253540 3 C s
15 5.763738 1 C px 45 4.564167 2 C py
17 -4.228529 1 C pz 102 -3.884369 4 C px
Vector 61 Occ=0.000000D+00 E= 1.551300D-01
MO Center= -2.3D-01, -8.8D-04, 7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.948258 3 C s 130 -23.600386 5 C s
159 21.570139 6 C s 43 -20.667404 2 C s
103 -16.446639 4 C py 16 10.231106 1 C py
132 -7.333539 5 C py 74 -6.841398 3 C py
45 6.643596 2 C py 161 6.425186 6 C py
Vector 62 Occ=0.000000D+00 E= 1.563122D-01
MO Center= 2.7D-01, -6.0D-02, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.240366 6 C s 43 33.777203 2 C s
72 -19.732943 3 C s 130 19.377823 5 C s
74 13.368954 3 C py 132 12.509348 5 C py
161 -12.219191 6 C py 45 -11.575872 2 C py
274 11.132334 12 H s 264 -10.818718 11 H s
Vector 63 Occ=0.000000D+00 E= 1.597479D-01
MO Center= -5.5D-01, 6.4D-02, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.596015 1 C px 14 10.061987 1 C s
101 8.240051 4 C s 244 5.429918 9 H s
102 -5.395345 4 C px 131 5.149343 5 C px
72 -5.044457 3 C s 73 5.034337 3 C px
74 4.064008 3 C py 264 -4.015251 11 H s
Vector 64 Occ=0.000000D+00 E= 1.712776D-01
MO Center= 3.9D-01, 3.0D-02, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.886300 4 C s 102 6.439110 4 C px
159 -4.012420 6 C s 43 -3.504490 2 C s
131 -3.273427 5 C px 209 -3.231069 8 Na s
73 -3.130155 3 C px 188 -2.920984 7 O s
221 -2.850598 8 Na pz 45 -2.821856 2 C py
Vector 65 Occ=0.000000D+00 E= 1.751201D-01
MO Center= -1.7D-01, 2.7D-02, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.113176 4 C py 131 13.644421 5 C px
73 -13.555651 3 C px 43 -9.884218 2 C s
159 9.095527 6 C s 72 -8.999568 3 C s
130 8.288927 5 C s 44 -6.623870 2 C px
16 -6.566976 1 C py 160 6.216693 6 C px
Vector 66 Occ=0.000000D+00 E= 1.829281D-01
MO Center= -1.2D+00, -9.0D-02, 6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.558951 1 C s 130 -11.745081 5 C s
72 -11.496856 3 C s 15 10.439266 1 C px
161 -9.804457 6 C py 45 9.615371 2 C py
244 8.779379 9 H s 284 -8.678038 13 H s
254 -8.624607 10 H s 274 7.048694 12 H s
Vector 67 Occ=0.000000D+00 E= 1.885155D-01
MO Center= -1.1D-01, -2.2D-02, -9.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.410576 1 C s 101 -20.736647 4 C s
72 -20.121966 3 C s 130 -18.557770 5 C s
160 11.965048 6 C px 44 11.442821 2 C px
159 9.031828 6 C s 43 8.852341 2 C s
131 8.416491 5 C px 73 8.341050 3 C px
Vector 68 Occ=0.000000D+00 E= 1.973378D-01
MO Center= -6.2D-01, -2.9D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -49.363493 5 C s 72 47.497714 3 C s
103 -31.023622 4 C py 132 -16.547868 5 C py
73 15.942053 3 C px 43 15.434151 2 C s
74 -15.266688 3 C py 159 -14.890797 6 C s
131 -13.265912 5 C px 16 -11.139647 1 C py
Vector 69 Occ=0.000000D+00 E= 2.020150D-01
MO Center= 2.6D-01, -1.6D-02, -7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 52.588415 1 C s 72 -25.394948 3 C s
130 -22.991742 5 C s 160 15.333714 6 C px
131 14.434753 5 C px 44 13.361838 2 C px
73 12.817669 3 C px 45 12.265567 2 C py
161 -10.926618 6 C py 159 8.964014 6 C s
Vector 70 Occ=0.000000D+00 E= 2.168782D-01
MO Center= -6.1D-01, 3.0D-02, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.935797 2 C s 101 -35.667088 4 C s
73 19.866874 3 C px 14 13.331933 1 C s
103 -12.781376 4 C py 130 -12.017952 5 C s
44 11.498338 2 C px 74 -8.154195 3 C py
160 7.231669 6 C px 46 -5.487410 2 C pz
Vector 71 Occ=0.000000D+00 E= 2.173684D-01
MO Center= 6.0D-02, -3.8D-02, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 69.574622 6 C s 43 -61.405897 2 C s
103 43.016118 4 C py 131 30.552261 5 C px
73 -26.600577 3 C px 72 -15.714578 3 C s
132 12.744581 5 C py 130 12.090267 5 C s
160 10.249620 6 C px 101 -9.054194 4 C s
Vector 72 Occ=0.000000D+00 E= 2.312587D-01
MO Center= -3.6D-01, -1.1D-02, 7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 71.880929 1 C s 101 63.814503 4 C s
72 -38.908847 3 C s 130 -35.332134 5 C s
159 -33.759228 6 C s 43 -31.773490 2 C s
15 17.598539 1 C px 102 -16.443939 4 C px
161 -10.269045 6 C py 45 10.045044 2 C py
Vector 73 Occ=0.000000D+00 E= 2.385561D-01
MO Center= -2.4D-01, -1.3D-02, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 80.947506 4 C s 159 -37.169790 6 C s
43 -36.074854 2 C s 132 -14.950761 5 C py
44 -13.308579 2 C px 73 -13.186888 3 C px
74 13.120014 3 C py 160 -13.114658 6 C px
14 12.905125 1 C s 131 -12.232299 5 C px
Vector 74 Occ=0.000000D+00 E= 2.579782D-01
MO Center= 1.1D+00, 4.6D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -59.900637 5 C s 72 57.844034 3 C s
159 36.678391 6 C s 43 -36.181986 2 C s
103 -24.042074 4 C py 132 -15.039931 5 C py
74 -14.753067 3 C py 45 11.962146 2 C py
161 11.038275 6 C py 16 8.538661 1 C py
Vector 75 Occ=0.000000D+00 E= 2.615518D-01
MO Center= 9.8D-01, 5.2D-02, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.715929 1 C s 72 -13.680484 3 C s
73 12.014415 3 C px 102 -11.110167 4 C px
45 9.636635 2 C py 131 7.967401 5 C px
161 -7.441801 6 C py 43 5.145062 2 C s
44 4.574444 2 C px 130 -4.466035 5 C s
Vector 76 Occ=0.000000D+00 E= 2.650521D-01
MO Center= -1.3D+00, -6.9D-02, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 93.987828 1 C py 160 -87.565494 6 C px
44 82.517379 2 C px 73 82.485276 3 C px
103 -81.394657 4 C py 131 -78.270980 5 C px
45 49.876465 2 C py 132 -44.159356 5 C py
130 40.920628 5 C s 161 40.832748 6 C py
Vector 77 Occ=0.000000D+00 E= 2.777759D-01
MO Center= 1.2D+00, 6.5D-02, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.784985 4 C s 159 -25.784144 6 C s
43 -22.679623 2 C s 14 -15.085377 1 C s
73 -14.498955 3 C px 131 -14.225955 5 C px
160 -10.539218 6 C px 44 -9.474014 2 C px
130 7.087793 5 C s 132 -6.447925 5 C py
Vector 78 Occ=0.000000D+00 E= 2.871642D-01
MO Center= 8.0D-01, -7.8D-03, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.010118 4 C s 43 -17.291781 2 C s
159 -14.320706 6 C s 14 -12.144624 1 C s
160 -11.384014 6 C px 72 10.376454 3 C s
131 -9.909027 5 C px 132 -9.917526 5 C py
161 6.803426 6 C py 103 -6.072193 4 C py
Vector 79 Occ=0.000000D+00 E= 2.895601D-01
MO Center= 7.7D-01, -2.0D-02, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -45.693511 4 C py 130 -44.831384 5 C s
72 43.257691 3 C s 73 34.412322 3 C px
131 -31.821885 5 C px 16 28.114867 1 C py
132 -27.977367 5 C py 45 25.605581 2 C py
74 -23.657201 3 C py 161 22.697205 6 C py
Vector 80 Occ=0.000000D+00 E= 2.976292D-01
MO Center= 3.9D-02, -1.6D-02, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.308885 4 C s 74 10.829479 3 C py
15 10.085613 1 C px 14 -9.649942 1 C s
43 -9.520336 2 C s 132 -9.202804 5 C py
159 -7.451044 6 C s 44 -7.120715 2 C px
45 -6.999511 2 C py 130 6.653660 5 C s
Vector 81 Occ=0.000000D+00 E= 2.998800D-01
MO Center= -6.6D-01, -1.3D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -39.438162 6 C s 43 38.929441 2 C s
16 -32.231508 1 C py 160 20.734085 6 C px
44 -20.329268 2 C px 74 18.665289 3 C py
132 18.295636 5 C py 45 -13.017327 2 C py
103 11.914048 4 C py 130 10.186129 5 C s
Vector 82 Occ=0.000000D+00 E= 3.078211D-01
MO Center= -6.6D-01, -2.0D-02, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.262873 4 C s 14 21.551139 1 C s
72 -11.140186 3 C s 159 -10.916407 6 C s
43 -9.000833 2 C s 15 8.879608 1 C px
130 -7.933645 5 C s 161 -7.124567 6 C py
97 -6.306773 4 C s 45 5.327186 2 C py
Vector 83 Occ=0.000000D+00 E= 3.173117D-01
MO Center= -2.6D-01, -1.5D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.338564 2 C py 161 -9.153251 6 C py
130 -8.857328 5 C s 15 7.812315 1 C px
14 7.551858 1 C s 72 -7.472796 3 C s
101 7.451974 4 C s 284 -7.144420 13 H s
254 -7.050120 10 H s 74 -6.815216 3 C py
Vector 84 Occ=0.000000D+00 E= 3.236280D-01
MO Center= -1.5D+00, -7.7D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.131142 2 C s 159 -40.785673 6 C s
72 -35.715721 3 C s 130 35.751316 5 C s
44 21.166167 2 C px 131 -19.614478 5 C px
160 -19.542582 6 C px 73 18.813806 3 C px
161 -12.790105 6 C py 103 -11.336691 4 C py
Vector 85 Occ=0.000000D+00 E= 3.395063D-01
MO Center= 1.6D-01, 8.0D-03, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.379744 4 C s 15 12.559195 1 C px
159 -7.895431 6 C s 244 7.745822 9 H s
160 -7.236967 6 C px 43 -6.789579 2 C s
44 -6.376816 2 C px 243 4.453390 9 H s
132 -3.500497 5 C py 74 3.074819 3 C py
Vector 86 Occ=0.000000D+00 E= 3.588185D-01
MO Center= 9.1D-02, 1.5D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 66.867386 1 C s 72 -33.159147 3 C s
130 -31.646713 5 C s 15 20.155949 1 C px
101 18.636124 4 C s 131 16.414819 5 C px
102 -15.619635 4 C px 73 15.089333 3 C px
45 13.807804 2 C py 161 -13.033791 6 C py
Vector 87 Occ=0.000000D+00 E= 3.619755D-01
MO Center= 1.4D+00, 8.7D-02, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 30.461673 4 C py 130 25.098124 5 C s
72 -22.041159 3 C s 73 -17.262405 3 C px
131 15.872713 5 C px 159 15.754632 6 C s
43 -14.611491 2 C s 68 -5.598114 3 C s
264 5.504099 11 H s 126 5.377501 5 C s
Vector 88 Occ=0.000000D+00 E= 3.792068D-01
MO Center= 1.5D+00, 5.4D-02, -4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.037353 4 C s 43 -13.447336 2 C s
159 -11.464912 6 C s 132 -8.174997 5 C py
15 8.013259 1 C px 74 6.125469 3 C py
73 -5.713683 3 C px 160 -5.454417 6 C px
44 -5.052694 2 C px 188 -4.965204 7 O s
Vector 89 Occ=0.000000D+00 E= 3.802748D-01
MO Center= -6.2D-01, 8.9D-06, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -47.085193 5 C s 72 46.602079 3 C s
159 25.321624 6 C s 43 -24.521505 2 C s
74 -24.028003 3 C py 132 -23.890675 5 C py
103 -20.719947 4 C py 45 17.204260 2 C py
161 16.756353 6 C py 264 8.974065 11 H s
Vector 90 Occ=0.000000D+00 E= 4.037916D-01
MO Center= 3.1D-01, -7.0D-02, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.026604 6 C s 43 11.970012 2 C s
161 -8.983724 6 C py 103 -8.541257 4 C py
130 -8.448575 5 C s 45 -8.061210 2 C py
72 6.955846 3 C s 284 -4.794768 13 H s
254 4.379785 10 H s 16 -3.321231 1 C py
Vector 91 Occ=0.000000D+00 E= 4.043466D-01
MO Center= 1.5D+00, 1.5D-01, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.782044 1 C s 101 17.992537 4 C s
130 -9.726240 5 C s 72 -9.441066 3 C s
43 -8.669395 2 C s 188 -7.083524 7 O s
159 -6.629907 6 C s 45 5.746378 2 C py
161 -4.490239 6 C py 15 3.855863 1 C px
Vector 92 Occ=0.000000D+00 E= 4.239959D-01
MO Center= 4.1D-01, 5.5D-02, 9.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.590442 4 C s 14 30.994079 1 C s
159 -21.894287 6 C s 43 -19.857561 2 C s
72 -15.916286 3 C s 130 -10.695319 5 C s
188 -8.058990 7 O s 15 7.650205 1 C px
102 -7.409601 4 C px 161 -7.445567 6 C py
Vector 93 Occ=0.000000D+00 E= 4.265267D-01
MO Center= 1.4D+00, -3.1D-02, -7.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -42.797815 5 C s 72 41.237751 3 C s
43 -14.118229 2 C s 159 12.982491 6 C s
103 -12.429918 4 C py 44 -8.949911 2 C px
160 8.963812 6 C px 16 -7.190313 1 C py
74 -7.037527 3 C py 132 -6.388072 5 C py
Vector 94 Occ=0.000000D+00 E= 4.371558D-01
MO Center= 8.2D-01, 8.9D-02, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.580538 1 C s 101 -11.608757 4 C s
73 10.182268 3 C px 43 9.216173 2 C s
131 8.857669 5 C px 159 7.775331 6 C s
72 -7.471451 3 C s 102 -6.111650 4 C px
45 6.051710 2 C py 161 -5.330533 6 C py
Vector 95 Occ=0.000000D+00 E= 4.505809D-01
MO Center= -6.6D-02, -8.1D-04, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.233374 4 C s 14 31.046948 1 C s
43 -17.370190 2 C s 159 -17.325293 6 C s
102 -13.688117 4 C px 72 -13.004995 3 C s
130 -12.994309 5 C s 15 11.214585 1 C px
161 -8.584679 6 C py 45 7.854007 2 C py
Vector 96 Occ=0.000000D+00 E= 4.641977D-01
MO Center= -5.3D-01, -1.1D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.869096 4 C s 10 -5.574468 1 C s
14 4.753814 1 C s 68 -4.281318 3 C s
126 -4.113722 5 C s 188 -3.797301 7 O s
159 -2.771589 6 C s 15 -2.696826 1 C px
244 -2.601589 9 H s 104 -2.562948 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.705235D-01
MO Center= -6.4D-01, -5.6D-02, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.476973 5 C s 68 5.440870 3 C s
155 -4.961627 6 C s 39 4.851611 2 C s
72 -3.578075 3 C s 130 3.460645 5 C s
159 3.339888 6 C s 43 -3.069558 2 C s
122 2.100080 5 C s 64 -2.084424 3 C s
Vector 98 Occ=0.000000D+00 E= 4.911557D-01
MO Center= -5.7D-01, -3.8D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.427340 4 C s 43 -10.957450 2 C s
159 -10.933237 6 C s 97 -8.026110 4 C s
102 -5.312803 4 C px 15 5.025738 1 C px
126 -4.933983 5 C s 68 -4.872791 3 C s
10 4.080734 1 C s 160 -3.977141 6 C px
Vector 99 Occ=0.000000D+00 E= 5.067375D-01
MO Center= -1.1D+00, -3.0D-02, 5.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.635968 4 C py 72 -15.399021 3 C s
130 15.387110 5 C s 73 -12.653950 3 C px
131 11.490662 5 C px 132 11.039519 5 C py
74 9.741588 3 C py 43 -7.389004 2 C s
159 7.141435 6 C s 45 -6.951271 2 C py
center of mass
--------------
x = 0.25145367 y = 0.00874378 z = -0.10966505
moments of inertia (a.u.)
------------------
736.095748013855 -28.997555338875 463.054951877969
-28.997555338875 1375.942538086069 19.756175615226
463.054951877969 19.756175615226 1270.049681103633
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.830131 -3.139200 -3.139200 7.108532
1 0 1 0 -0.017837 -0.087453 -0.087453 0.157070
1 0 0 1 -3.209152 -0.801040 -0.801040 -1.607073
2 2 0 0 -34.576783 -271.051893 -271.051893 507.527003
2 1 1 0 -0.306083 -7.315508 -7.315508 14.324934
2 1 0 1 -12.076430 111.958483 111.958483 -235.993397
2 0 2 0 -33.829940 -111.918976 -111.918976 190.008011
2 0 1 1 -0.421337 4.972560 4.972560 -10.366458
2 0 0 2 -23.176221 -115.385242 -115.385242 207.594262
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.017738 -0.212972 1.390404 -0.000169 -0.000026 0.000614
2 C -2.819483 2.122201 1.164171 0.000559 -0.000092 -0.001354
3 C -0.232443 2.282560 0.753247 0.001011 -0.000936 0.001064
4 C 1.292569 0.084883 0.524734 -0.002679 -0.000188 -0.000794
5 C 0.025990 -2.269060 0.774787 0.000922 0.001078 0.001160
6 C -2.563567 -2.399178 1.184862 0.000529 0.000151 -0.001352
7 O 3.724395 0.220622 0.033933 0.001554 0.000030 -0.000631
8 Na 3.525372 0.120732 -3.852119 -0.000352 0.000060 0.001252
9 H -6.028264 -0.325364 1.730972 0.000167 0.000008 0.000100
10 H -3.921762 3.839641 1.346656 -0.000688 0.000076 0.000443
11 H 0.688652 4.107020 0.618550 -0.000097 0.000210 -0.000472
12 H 1.147932 -3.979192 0.661248 -0.000079 -0.000219 -0.000465
13 H -3.464254 -4.228664 1.384115 -0.000675 -0.000153 0.000433
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 178.48 |
----------------------------------------
| WALL | 0.15 | 178.88 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -469.30009589 -7.6D-05 0.00102 0.00027 0.02384 0.12852 10980.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39406 -0.00031
2 Stretch 1 6 1.39369 -0.00033
3 Stretch 1 9 1.08072 -0.00015
4 Stretch 2 3 1.38876 0.00004
5 Stretch 2 10 1.08422 0.00047
6 Stretch 3 4 1.42069 -0.00071
7 Stretch 3 11 1.08387 0.00017
8 Stretch 4 5 1.42070 -0.00072
9 Stretch 4 7 1.31478 0.00102
10 Stretch 4 8 2.60017 -0.00045
11 Stretch 5 6 1.38912 0.00005
12 Stretch 5 12 1.08400 0.00016
13 Stretch 6 13 1.08423 0.00048
14 Stretch 7 8 2.05978 -0.00064
15 Bend 1 2 3 121.06362 -0.00009
16 Bend 1 2 10 119.38465 -0.00027
17 Bend 1 6 5 121.04562 -0.00009
18 Bend 1 6 13 119.39917 -0.00027
19 Bend 2 1 6 118.55246 -0.00011
20 Bend 2 1 9 120.72284 0.00006
21 Bend 2 3 4 121.55139 0.00002
22 Bend 2 3 11 120.53285 -0.00007
23 Bend 3 2 10 119.54210 0.00036
24 Bend 3 4 5 116.22007 0.00024
25 Bend 3 4 7 121.87508 -0.00012
26 Bend 3 4 8 109.14553 -0.00006
27 Bend 4 3 11 117.91208 0.00005
28 Bend 4 5 6 121.56073 0.00003
29 Bend 4 5 12 117.93207 0.00005
30 Bend 4 7 8 98.38177 -0.00051
31 Bend 4 8 7 30.01655 0.00059
32 Bend 5 4 7 121.87420 -0.00012
33 Bend 5 4 8 107.68238 -0.00002
34 Bend 5 6 13 119.54485 0.00036
35 Bend 6 1 9 120.72329 0.00006
36 Bend 6 5 12 120.50218 -0.00008
37 Bend 7 4 8 51.60168 -0.00008
38 Torsion 1 2 3 4 0.56101 0.00011
39 Torsion 1 2 3 11 -178.72731 -0.00002
40 Torsion 1 6 5 4 -0.60380 -0.00011
41 Torsion 1 6 5 12 178.56380 0.00002
42 Torsion 2 1 6 5 0.28304 0.00015
43 Torsion 2 1 6 13 179.10712 -0.00001
44 Torsion 2 3 4 5 -0.82831 -0.00006
45 Torsion 2 3 4 7 177.19292 -0.00009
46 Torsion 2 3 4 8 121.13546 0.00004
47 Torsion 3 2 1 6 -0.26199 -0.00015
48 Torsion 3 2 1 9 179.30986 -0.00011
49 Torsion 3 4 5 6 0.84947 0.00006
50 Torsion 3 4 5 12 -178.33876 -0.00006
51 Torsion 3 4 7 8 -89.99759 0.00003
52 Torsion 3 4 8 7 115.98326 -0.00011
53 Torsion 4 3 2 10 179.42578 -0.00006
54 Torsion 4 5 6 13 -179.42618 0.00005
55 Torsion 5 4 3 11 178.47799 0.00006
56 Torsion 5 4 7 8 87.91199 0.00002
57 Torsion 5 4 8 7 -117.03510 0.00014
58 Torsion 5 6 1 9 -179.28880 0.00011
59 Torsion 6 1 2 10 -179.12852 0.00001
60 Torsion 6 5 4 7 -177.17177 0.00009
61 Torsion 6 5 4 8 -121.88344 -0.00001
62 Torsion 7 4 3 11 -3.50078 0.00004
63 Torsion 7 4 5 12 3.64000 -0.00004
64 Torsion 8 4 3 11 -59.55824 0.00016
65 Torsion 8 4 5 12 58.92834 -0.00014
66 Torsion 9 1 2 10 0.44333 0.00005
67 Torsion 9 1 6 13 -0.46472 -0.00005
68 Torsion 10 2 3 11 0.13746 -0.00019
69 Torsion 12 5 6 13 -0.25859 0.00019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.54679E-07
Largest S eigenvalue : 8.54679E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.55D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 10947.2
Time prior to 1st pass: 10947.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3000493966 -8.15D+02 2.87D-04 4.18D-04 11014.5
d= 0,ls=0.0,diis 2 -469.3001276204 -7.82D-05 8.98D-05 7.09D-05 11081.8
d= 0,ls=0.0,diis 3 -469.3001234099 4.21D-06 4.46D-05 1.35D-04 11149.1
d= 0,ls=0.0,diis 4 -469.3001356263 -1.22D-05 1.09D-05 3.44D-06 11216.4
d= 0,ls=0.0,diis 5 -469.3001359788 -3.52D-07 5.85D-06 3.87D-07 11283.7
Total DFT energy = -469.300135978782
One electron energy = -1332.169884011943
Coulomb energy = 574.453210378829
Exchange-Corr. energy = -57.619509461208
Nuclear repulsion energy = 346.036047115540
Numeric. integr. density = 60.000043570427
Total iterative time = 336.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248349D+00
MO Center= 1.9D+00, 6.3D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658627 8 Na s 207 0.455180 8 Na s
205 -0.276352 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185451D+00
MO Center= 1.9D+00, 6.3D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.614235 8 Na px 210 0.458586 8 Na px
101 0.182707 4 C s 215 -0.155478 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185146D+00
MO Center= 1.9D+00, 6.3D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633854 8 Na py 211 0.473119 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182994D+00
MO Center= 1.9D+00, 6.4D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.610256 8 Na pz 212 0.457212 8 Na pz
213 0.156471 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.437610D-01
MO Center= 1.5D+00, 9.2D-02, 6.3D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.462297 7 O s 184 0.372284 7 O s
93 0.199222 4 C s 176 -0.160668 7 O s
Vector 14 Occ=2.000000D+00 E=-8.107835D-01
MO Center= -9.4D-01, -4.7D-02, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.236835 2 C s 151 0.237189 6 C s
6 0.233250 1 C s 64 0.176247 3 C s
122 0.176464 5 C s
Vector 15 Occ=2.000000D+00 E=-7.150629D-01
MO Center= -7.5D-01, -3.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256520 2 C s 151 -0.256127 6 C s
64 0.243503 3 C s 122 -0.243298 5 C s
Vector 16 Occ=2.000000D+00 E=-6.880104D-01
MO Center= -7.2D-01, -3.5D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294168 1 C s 93 -0.229552 4 C s
64 -0.185109 3 C s 122 -0.184932 5 C s
180 0.164276 7 O s 184 0.161574 7 O s
Vector 17 Occ=2.000000D+00 E=-5.755356D-01
MO Center= -6.5D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.221104 3 C s 130 -0.221624 5 C s
35 0.203724 2 C s 151 -0.203655 6 C s
64 -0.198335 3 C s 122 0.197859 5 C s
103 -0.162995 4 C py
Vector 18 Occ=2.000000D+00 E=-5.533457D-01
MO Center= -7.3D-01, -3.5D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247206 4 C s 6 0.210393 1 C s
Vector 19 Occ=2.000000D+00 E=-4.786930D-01
MO Center= -1.1D+00, -5.5D-02, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167391 1 C px 242 -0.150903 9 H s
Vector 20 Occ=2.000000D+00 E=-4.285092D-01
MO Center= -5.9D-01, -2.6D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.193427 5 C s 72 0.192452 3 C s
95 -0.183792 4 C py 103 -0.182560 4 C py
8 -0.169154 1 C py 152 -0.168040 6 C px
36 0.160358 2 C px 65 -0.157573 3 C px
Vector 21 Occ=2.000000D+00 E=-4.241904D-01
MO Center= -5.2D-01, -2.4D-02, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.193837 4 C s
Vector 22 Occ=2.000000D+00 E=-3.901080D-01
MO Center= -8.0D-01, -3.7D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155706 6 C py
Vector 23 Occ=2.000000D+00 E=-3.804235D-01
MO Center= 3.0D-01, 2.2D-02, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.227914 7 O px 94 -0.205019 4 C px
14 -0.181827 1 C s 185 0.180361 7 O px
184 0.178758 7 O s 7 -0.166180 1 C px
177 0.160695 7 O px
Vector 24 Occ=2.000000D+00 E=-3.634654D-01
MO Center= 3.1D-01, 2.3D-02, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.282287 4 C s 96 0.213385 4 C pz
183 0.174000 7 O pz 187 0.158800 7 O pz
100 0.150555 4 C pz
Vector 25 Occ=2.000000D+00 E=-3.293105D-01
MO Center= -7.0D-01, -3.1D-02, 4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.167841 7 O px 7 0.162074 1 C px
152 -0.155288 6 C px 36 -0.153680 2 C px
65 0.150120 3 C px
Vector 26 Occ=2.000000D+00 E=-3.204164D-01
MO Center= -5.9D-01, -2.1D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.228509 3 C s 130 -0.228403 5 C s
103 -0.190754 4 C py 8 0.179356 1 C py
37 -0.154765 2 C py 153 -0.150082 6 C py
Vector 27 Occ=2.000000D+00 E=-2.925617D-01
MO Center= -3.0D-01, -1.1D-02, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224245 7 O pz 187 0.212176 7 O pz
9 -0.189513 1 C pz 179 0.155178 7 O pz
38 -0.151972 2 C pz 154 -0.152250 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.279847D-01
MO Center= -7.3D-01, -3.3D-02, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197517 2 C pz 154 -0.197007 6 C pz
67 0.193628 3 C pz 125 -0.193582 5 C pz
129 -0.171197 5 C pz 71 0.170312 3 C pz
42 0.162162 2 C pz 158 -0.161472 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.137846D-01
MO Center= 1.6D+00, 9.3D-02, 6.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.562853 5 C s 72 0.558723 3 C s
186 -0.388772 7 O py 103 -0.385580 4 C py
182 -0.382185 7 O py 178 -0.268057 7 O py
73 0.195793 3 C px 99 0.196157 4 C py
131 -0.177854 5 C px
Vector 30 Occ=2.000000D+00 E=-1.729461D-01
MO Center= 6.0D-02, 9.2D-03, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.532246 4 C s 187 0.250187 7 O pz
183 0.242287 7 O pz 9 0.197776 1 C pz
43 -0.198408 2 C s 159 -0.194909 6 C s
13 0.193190 1 C pz 179 0.168203 7 O pz
67 -0.158442 3 C pz 125 -0.158102 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.354955D-02
MO Center= 2.1D+00, 4.9D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.031377 8 Na s 101 -0.908103 4 C s
43 0.433244 2 C s 159 0.416963 6 C s
209 0.334734 8 Na s 207 -0.202462 8 Na s
73 0.159441 3 C px 132 0.154249 5 C py
Vector 32 Occ=0.000000D+00 E=-9.473186D-03
MO Center= 1.8D+00, 3.5D-02, -2.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.711411 3 C s 130 -1.663768 5 C s
103 -1.577555 4 C py 131 -0.825005 5 C px
73 0.806009 3 C px 43 0.758348 2 C s
159 -0.726062 6 C s 274 0.603210 12 H s
264 -0.594899 11 H s 223 0.452480 8 Na py
Vector 33 Occ=0.000000D+00 E=-5.853502D-03
MO Center= 1.1D+00, 1.8D-02, -2.5D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.638321 4 C s 226 -0.559727 8 Na px
14 0.544244 1 C s 222 -0.380944 8 Na px
219 -0.342952 8 Na px 264 -0.340445 11 H s
159 -0.331138 6 C s 274 -0.329879 12 H s
225 0.298161 8 Na s 43 -0.286509 2 C s
Vector 34 Occ=0.000000D+00 E= 1.003315D-03
MO Center= 2.2D+00, -2.6D-02, -5.3D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.299394 8 Na s 209 -1.138262 8 Na s
228 -0.674648 8 Na pz 208 -0.586115 8 Na s
14 -0.411325 1 C s 284 0.281196 13 H s
254 0.276348 10 H s 101 0.259282 4 C s
221 -0.260132 8 Na pz 72 0.250686 3 C s
Vector 35 Occ=0.000000D+00 E= 6.392621D-03
MO Center= 1.1D+00, 4.3D-02, 3.9D-01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.581241 1 C s 72 -1.137131 3 C s
102 -1.140956 4 C px 130 -1.118191 5 C s
15 0.821294 1 C px 228 0.775203 8 Na pz
244 0.740470 9 H s 159 -0.698596 6 C s
43 -0.681722 2 C s 131 0.639494 5 C px
Vector 36 Occ=0.000000D+00 E= 9.972647D-03
MO Center= 2.1D-01, 9.1D-02, -5.4D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.800241 3 C s 130 -1.783248 5 C s
43 -1.576295 2 C s 159 1.581080 6 C s
227 -0.931644 8 Na py 74 -0.538738 3 C py
162 -0.474868 6 C pz 223 0.476415 8 Na py
132 -0.468379 5 C py 46 0.463247 2 C pz
Vector 37 Occ=0.000000D+00 E= 1.776281D-02
MO Center= 2.3D+00, 8.2D-02, -1.4D+00, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.166914 4 C s 14 1.719150 1 C s
222 -1.550765 8 Na px 226 1.490515 8 Na px
159 -0.874494 6 C s 244 -0.818488 9 H s
43 -0.809912 2 C s 72 -0.618529 3 C s
130 -0.595712 5 C s 102 -0.548364 4 C px
Vector 38 Occ=0.000000D+00 E= 2.204846D-02
MO Center= 9.0D-01, -9.9D-03, -1.1D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.318639 3 C s 130 -2.261266 5 C s
103 -1.544665 4 C py 223 1.501583 8 Na py
227 -1.350217 8 Na py 131 -0.683163 5 C px
73 0.668989 3 C px 161 0.614435 6 C py
45 0.557483 2 C py 284 0.534925 13 H s
Vector 39 Occ=0.000000D+00 E= 2.747703D-02
MO Center= 7.3D-01, 2.4D-02, -2.0D+00, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.377808 1 C s 102 -2.593453 4 C px
130 -2.246880 5 C s 72 -2.202843 3 C s
224 2.158819 8 Na pz 244 -1.786332 9 H s
45 1.596433 2 C py 161 -1.461828 6 C py
73 1.254044 3 C px 254 -1.248906 10 H s
Vector 40 Occ=0.000000D+00 E= 3.137272D-02
MO Center= -7.5D-01, -1.2D-01, -2.6D-01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.870705 3 C s 130 -4.799164 5 C s
284 4.273375 13 H s 254 -4.130703 10 H s
161 2.876734 6 C py 45 2.510973 2 C py
44 -2.448338 2 C px 160 2.122343 6 C px
159 -1.819743 6 C s 264 -1.797913 11 H s
Vector 41 Occ=0.000000D+00 E= 3.281665D-02
MO Center= -6.2D-01, -1.9D-02, -1.5D-01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 3.506848 9 H s 15 2.777488 1 C px
43 -2.554162 2 C s 159 -2.417783 6 C s
101 2.194362 4 C s 132 -1.578244 5 C py
254 1.586125 10 H s 74 1.570315 3 C py
284 1.435259 13 H s 274 -1.292484 12 H s
Vector 42 Occ=0.000000D+00 E= 3.508343D-02
MO Center= -1.4D-02, -1.4D-02, -6.5D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.266895 4 C s 43 -3.714440 2 C s
159 -3.655053 6 C s 15 3.117678 1 C px
244 3.028883 9 H s 14 2.751159 1 C s
224 1.797843 8 Na pz 74 1.758553 3 C py
132 -1.752645 5 C py 102 -1.578628 4 C px
Vector 43 Occ=0.000000D+00 E= 4.250213D-02
MO Center= -6.8D-02, 1.5D-02, 4.6D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.047565 4 C s 14 6.822431 1 C s
15 5.123744 1 C px 274 -4.304097 12 H s
264 -4.217654 11 H s 244 3.775276 9 H s
43 -2.849187 2 C s 74 2.849882 3 C py
159 -2.827709 6 C s 102 -2.804098 4 C px
Vector 44 Occ=0.000000D+00 E= 5.388765D-02
MO Center= 4.8D-02, 1.0D-03, 2.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.482278 2 C s 159 -12.466509 6 C s
72 -9.037438 3 C s 130 8.941222 5 C s
274 8.172385 12 H s 264 -8.070327 11 H s
74 7.384441 3 C py 132 6.910765 5 C py
161 -6.113716 6 C py 45 -5.712992 2 C py
Vector 45 Occ=0.000000D+00 E= 6.291657D-02
MO Center= 8.0D-01, 3.6D-02, -1.9D+00, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.185355 9 H s 254 -3.510377 10 H s
284 -3.436755 13 H s 15 3.364899 1 C px
130 -2.968017 5 C s 209 2.901843 8 Na s
72 -2.778603 3 C s 14 2.401290 1 C s
264 2.287675 11 H s 45 2.235022 2 C py
Vector 46 Occ=0.000000D+00 E= 6.905010D-02
MO Center= -3.4D-01, -1.8D-02, -5.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.016593 4 C s 254 -4.330103 10 H s
284 -4.249582 13 H s 244 4.213989 9 H s
264 3.899913 11 H s 274 3.871865 12 H s
209 -3.061200 8 Na s 161 -2.970598 6 C py
45 2.910623 2 C py 15 2.839556 1 C px
Vector 47 Occ=0.000000D+00 E= 7.819255D-02
MO Center= 1.2D+00, 4.5D-02, -1.7D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.966724 4 C s 14 10.560653 1 C s
72 -5.622688 3 C s 130 -5.277484 5 C s
159 -5.208240 6 C s 43 -5.068967 2 C s
102 -3.916035 4 C px 161 -2.975450 6 C py
45 2.851360 2 C py 15 2.688550 1 C px
Vector 48 Occ=0.000000D+00 E= 8.122303D-02
MO Center= 2.0D+00, 4.0D-02, -2.4D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.850671 6 C s 43 2.721284 2 C s
223 -2.655019 8 Na py 72 -2.073346 3 C s
130 1.655610 5 C s 220 1.597807 8 Na py
227 1.266793 8 Na py 73 0.951488 3 C px
131 -0.823902 5 C px 44 0.782623 2 C px
Vector 49 Occ=0.000000D+00 E= 9.140516D-02
MO Center= 5.4D-01, 1.4D-02, 4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.726801 1 C s 102 -4.589777 4 C px
72 -4.273411 3 C s 130 -3.666095 5 C s
131 3.006520 5 C px 73 2.781867 3 C px
104 2.470471 4 C pz 133 -1.900574 5 C pz
75 -1.869370 3 C pz 15 1.844767 1 C px
Vector 50 Occ=0.000000D+00 E= 9.934566D-02
MO Center= -4.2D-01, 8.1D-03, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.480164 3 C s 130 -10.469951 5 C s
103 -9.514391 4 C py 73 4.683677 3 C px
131 -4.071773 5 C px 43 3.495031 2 C s
159 -2.887201 6 C s 132 -2.596895 5 C py
74 -2.282426 3 C py 44 1.826813 2 C px
Vector 51 Occ=0.000000D+00 E= 1.001454D-01
MO Center= 1.5D+00, 6.8D-02, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.512740 4 C s 159 -4.891890 6 C s
43 -4.599171 2 C s 14 3.888168 1 C s
130 -2.621352 5 C s 221 -2.213169 8 Na pz
131 -2.193303 5 C px 208 -2.194021 8 Na s
224 1.984427 8 Na pz 15 1.810424 1 C px
Vector 52 Occ=0.000000D+00 E= 1.065210D-01
MO Center= -3.4D-01, -6.2D-02, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.101921 4 C s 209 3.640856 8 Na s
159 -2.818019 6 C s 43 -2.383087 2 C s
264 -2.155456 11 H s 274 -2.152141 12 H s
224 1.421809 8 Na pz 284 1.392049 13 H s
14 -1.368830 1 C s 254 1.375369 10 H s
Vector 53 Occ=0.000000D+00 E= 1.150303D-01
MO Center= 3.7D-01, 3.4D-03, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.990112 1 C s 101 25.989414 4 C s
72 -13.504721 3 C s 130 -12.973453 5 C s
159 -11.355817 6 C s 43 -11.140257 2 C s
102 -10.633380 4 C px 15 9.154288 1 C px
161 -6.196234 6 C py 45 6.075658 2 C py
Vector 54 Occ=0.000000D+00 E= 1.237226D-01
MO Center= -1.3D+00, -4.9D-02, 6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.964675 6 C s 43 11.486239 2 C s
103 -7.247407 4 C py 44 6.602559 2 C px
160 -6.439375 6 C px 131 -5.781935 5 C px
72 -5.724711 3 C s 73 5.694542 3 C px
130 5.224114 5 C s 284 -3.563969 13 H s
Vector 55 Occ=0.000000D+00 E= 1.349343D-01
MO Center= -2.5D+00, -1.5D-01, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.799479 4 C s 43 -18.442775 2 C s
159 -17.895617 6 C s 15 12.113224 1 C px
244 10.306539 9 H s 132 -8.387849 5 C py
14 8.158203 1 C s 74 7.332593 3 C py
130 -6.392464 5 C s 73 -4.957906 3 C px
Vector 56 Occ=0.000000D+00 E= 1.383604D-01
MO Center= -1.3D+00, -6.1D-02, 6.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -44.461180 5 C s 72 44.190452 3 C s
103 -18.361316 4 C py 43 -17.803442 2 C s
159 17.787727 6 C s 161 12.088684 6 C py
45 11.669874 2 C py 132 -10.363849 5 C py
74 -10.109709 3 C py 254 -8.842002 10 H s
Vector 57 Occ=0.000000D+00 E= 1.446262D-01
MO Center= -5.2D-01, -9.1D-02, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.012088 5 C s 72 15.694528 3 C s
43 -13.204679 2 C s 159 13.213409 6 C s
103 -8.447188 4 C py 132 -7.698276 5 C py
16 7.654623 1 C py 74 -7.658255 3 C py
274 -5.626501 12 H s 264 5.363363 11 H s
Vector 58 Occ=0.000000D+00 E= 1.462469D-01
MO Center= -1.0D-02, 3.6D-02, -7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.731111 4 C s 104 -6.142768 4 C pz
131 -6.082508 5 C px 15 -5.504858 1 C px
264 5.355398 11 H s 73 -5.168560 3 C px
274 5.091504 12 H s 43 -4.515215 2 C s
133 4.237677 5 C pz 75 4.190264 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.491589D-01
MO Center= -7.6D-01, 1.0D-02, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.588766 1 C s 101 10.240433 4 C s
45 4.952226 2 C py 254 -4.753177 10 H s
161 -4.608087 6 C py 284 -4.537385 13 H s
274 -3.658696 12 H s 264 -3.620254 11 H s
130 -3.197921 5 C s 72 -2.937340 3 C s
Vector 60 Occ=0.000000D+00 E= 1.533698D-01
MO Center= -1.2D+00, -9.7D-02, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.749888 4 C s 14 18.868032 1 C s
43 -9.782973 2 C s 130 -9.380238 5 C s
72 -7.342330 3 C s 159 -7.280840 6 C s
15 5.860179 1 C px 45 4.616722 2 C py
17 -4.245632 1 C pz 102 -4.062954 4 C px
Vector 61 Occ=0.000000D+00 E= 1.555956D-01
MO Center= -5.2D-02, -7.7D-03, 7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.935646 6 C s 72 -26.427902 3 C s
43 25.823083 2 C s 130 25.910543 5 C s
103 16.040290 4 C py 16 -10.962990 1 C py
132 9.398228 5 C py 74 9.071527 3 C py
45 -8.764238 2 C py 161 -8.721844 6 C py
Vector 62 Occ=0.000000D+00 E= 1.563036D-01
MO Center= 9.9D-02, -4.9D-02, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -29.890930 6 C s 43 29.529471 2 C s
72 -15.686580 3 C s 130 15.313373 5 C s
74 11.982332 3 C py 131 -11.009660 5 C px
132 11.012666 5 C py 161 -10.785326 6 C py
274 10.457421 12 H s 264 -10.205271 11 H s
Vector 63 Occ=0.000000D+00 E= 1.601280D-01
MO Center= -5.6D-01, 6.2D-02, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.596027 1 C s 15 10.570125 1 C px
101 8.264715 4 C s 72 -5.467224 3 C s
102 -5.454475 4 C px 244 5.410524 9 H s
131 5.173105 5 C px 73 5.039400 3 C px
74 3.975935 3 C py 104 -3.951458 4 C pz
Vector 64 Occ=0.000000D+00 E= 1.718560D-01
MO Center= 3.9D-01, 3.1D-02, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.100802 4 C s 102 6.427138 4 C px
159 -4.300835 6 C s 43 -3.557811 2 C s
131 -3.427765 5 C px 73 -3.127347 3 C px
209 -3.089008 8 Na s 45 -2.958927 2 C py
188 -2.966836 7 O s 104 -2.910623 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.754656D-01
MO Center= -1.6D-01, 3.3D-02, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.232344 4 C py 73 -13.733120 3 C px
131 13.786934 5 C px 43 -10.554609 2 C s
159 9.672096 6 C s 72 -9.205602 3 C s
130 8.385064 5 C s 44 -6.606003 2 C px
16 -6.355276 1 C py 264 6.247762 11 H s
Vector 66 Occ=0.000000D+00 E= 1.833041D-01
MO Center= -1.1D+00, -9.1D-02, 5.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.992095 1 C s 130 -13.509807 5 C s
72 -13.319835 3 C s 15 10.340242 1 C px
161 -10.182163 6 C py 45 10.079743 2 C py
284 -8.525774 13 H s 244 8.475508 9 H s
254 -8.449276 10 H s 274 7.025977 12 H s
Vector 67 Occ=0.000000D+00 E= 1.873310D-01
MO Center= -1.8D-01, -2.3D-02, -8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.210786 1 C s 101 -19.950261 4 C s
72 -17.632935 3 C s 130 -16.093855 5 C s
160 11.337834 6 C px 44 11.011926 2 C px
43 8.335853 2 C s 159 8.365512 6 C s
131 7.514770 5 C px 73 7.419178 3 C px
Vector 68 Occ=0.000000D+00 E= 1.970995D-01
MO Center= -6.2D-01, -2.9D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -48.065472 5 C s 72 45.934576 3 C s
103 -30.137433 4 C py 132 -16.352443 5 C py
73 15.698106 3 C px 74 -15.146156 3 C py
43 15.049839 2 C s 159 -14.452430 6 C s
131 -12.915384 5 C px 16 -10.849434 1 C py
Vector 69 Occ=0.000000D+00 E= 2.016560D-01
MO Center= 1.9D-01, -2.3D-02, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.974397 1 C s 72 -26.513535 3 C s
130 -23.581475 5 C s 160 15.785842 6 C px
131 14.772646 5 C px 44 13.714756 2 C px
73 12.778461 3 C px 45 12.376375 2 C py
161 -11.080634 6 C py 159 9.356859 6 C s
Vector 70 Occ=0.000000D+00 E= 2.173259D-01
MO Center= -1.0D-01, 1.1D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.122925 2 C s 159 -48.982429 6 C s
103 -38.859112 4 C py 73 33.021066 3 C px
101 -21.311206 4 C s 131 -19.340715 5 C px
130 -17.332535 5 C s 44 12.810752 2 C px
74 -10.737039 3 C py 72 8.601397 3 C s
Vector 71 Occ=0.000000D+00 E= 2.176995D-01
MO Center= -4.4D-01, -1.1D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 49.944801 6 C s 101 -31.275071 4 C s
131 24.122325 5 C px 103 23.974883 4 C py
43 -20.931854 2 C s 72 -13.882327 3 C s
132 12.323251 5 C py 160 12.322465 6 C px
14 9.138300 1 C s 73 -7.084072 3 C px
Vector 72 Occ=0.000000D+00 E= 2.317851D-01
MO Center= -3.8D-01, -1.2D-02, 7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.577989 1 C s 101 66.033808 4 C s
72 -39.366411 3 C s 130 -35.446413 5 C s
159 -34.801887 6 C s 43 -32.585656 2 C s
15 17.880115 1 C px 102 -16.761638 4 C px
161 -10.343499 6 C py 45 10.025160 2 C py
Vector 73 Occ=0.000000D+00 E= 2.387322D-01
MO Center= -2.3D-01, -1.4D-02, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 77.127656 4 C s 159 -35.451082 6 C s
43 -34.092983 2 C s 132 -14.608621 5 C py
44 -13.456948 2 C px 73 -13.371982 3 C px
160 -13.267377 6 C px 74 12.696149 3 C py
131 -12.537943 5 C px 102 -8.402488 4 C px
Vector 74 Occ=0.000000D+00 E= 2.582268D-01
MO Center= 1.2D+00, 4.7D-02, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -59.611966 5 C s 72 57.215362 3 C s
159 36.003530 6 C s 43 -35.646320 2 C s
103 -24.791124 4 C py 132 -15.274956 5 C py
74 -14.856120 3 C py 45 12.176676 2 C py
161 11.052180 6 C py 16 9.051655 1 C py
Vector 75 Occ=0.000000D+00 E= 2.620285D-01
MO Center= 9.2D-01, 5.7D-02, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.095650 1 C s 72 -15.723088 3 C s
73 13.402477 3 C px 102 -11.402870 4 C px
45 10.622604 2 C py 131 7.347556 5 C px
161 -7.248981 6 C py 44 5.924278 2 C px
43 5.115036 2 C s 130 -4.539316 5 C s
Vector 76 Occ=0.000000D+00 E= 2.647902D-01
MO Center= -1.3D+00, -7.5D-02, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 92.554738 1 C py 160 -86.573086 6 C px
44 81.561344 2 C px 73 81.024178 3 C px
103 -79.282771 4 C py 131 -77.233173 5 C px
45 48.665951 2 C py 130 43.404747 5 C s
132 -42.886507 5 C py 72 -42.256803 3 C s
Vector 77 Occ=0.000000D+00 E= 2.768673D-01
MO Center= 1.3D+00, 7.0D-02, -1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.497932 4 C s 159 -26.352365 6 C s
43 -22.540973 2 C s 73 -14.562393 3 C px
14 -13.941601 1 C s 131 -13.899684 5 C px
160 -10.330877 6 C px 44 -9.622878 2 C px
130 7.123489 5 C s 132 -6.411254 5 C py
Vector 78 Occ=0.000000D+00 E= 2.873830D-01
MO Center= 7.4D-01, -3.0D-02, -6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.422927 4 C s 43 -19.816530 2 C s
159 -15.109097 6 C s 160 -14.010256 6 C px
131 -12.580020 5 C px 132 -12.583736 5 C py
72 12.002909 3 C s 14 -11.201013 1 C s
103 -9.262560 4 C py 161 8.226802 6 C py
Vector 79 Occ=0.000000D+00 E= 2.890368D-01
MO Center= 7.9D-01, -2.0D-02, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 49.353145 4 C py 130 44.293806 5 C s
72 -42.222144 3 C s 73 -37.866588 3 C px
131 34.391257 5 C px 16 -33.542577 1 C py
132 30.330924 5 C py 45 -28.271275 2 C py
74 26.471036 3 C py 160 26.513307 6 C px
Vector 80 Occ=0.000000D+00 E= 2.985320D-01
MO Center= 8.1D-02, 2.4D-03, -8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.508282 4 C s 14 11.446810 1 C s
74 -10.885853 3 C py 15 -9.453199 1 C px
132 8.452715 5 C py 43 8.211486 2 C s
45 7.787375 2 C py 44 7.491538 2 C px
130 -7.499052 5 C s 159 7.326991 6 C s
Vector 81 Occ=0.000000D+00 E= 3.000124D-01
MO Center= -7.0D-01, -2.5D-02, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.650747 6 C s 43 37.148703 2 C s
16 -30.676901 1 C py 160 19.809248 6 C px
44 -19.458177 2 C px 74 16.831826 3 C py
132 16.485618 5 C py 45 -11.204147 2 C py
103 9.009578 4 C py 161 -8.335791 6 C py
Vector 82 Occ=0.000000D+00 E= 3.082755D-01
MO Center= -7.0D-01, -2.1D-02, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.708995 4 C s 14 20.996794 1 C s
72 -11.005458 3 C s 159 -11.030653 6 C s
43 -9.481472 2 C s 15 9.317525 1 C px
130 -7.935336 5 C s 161 -7.054061 6 C py
97 -6.549152 4 C s 244 5.512809 9 H s
Vector 83 Occ=0.000000D+00 E= 3.173469D-01
MO Center= -2.5D-01, -1.9D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.226242 2 C py 161 -8.927761 6 C py
130 -8.578176 5 C s 15 7.438914 1 C px
72 -7.057604 3 C s 74 -7.017135 3 C py
284 -7.029514 13 H s 254 -6.901951 10 H s
14 6.790626 1 C s 101 6.528816 4 C s
Vector 84 Occ=0.000000D+00 E= 3.243393D-01
MO Center= -1.6D+00, -7.4D-02, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.693387 2 C s 159 -41.336670 6 C s
72 -36.746559 3 C s 130 36.814906 5 C s
44 20.705945 2 C px 131 -19.053042 5 C px
160 -18.997274 6 C px 73 18.187647 3 C px
161 -13.290604 6 C py 45 -11.116123 2 C py
Vector 85 Occ=0.000000D+00 E= 3.395467D-01
MO Center= 1.3D-01, 7.2D-03, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.315668 4 C s 15 12.553096 1 C px
244 7.748498 9 H s 159 -7.428556 6 C s
160 -7.059593 6 C px 43 -6.191224 2 C s
44 -6.122133 2 C px 243 4.473996 9 H s
132 -3.397724 5 C py 74 3.019039 3 C py
Vector 86 Occ=0.000000D+00 E= 3.586510D-01
MO Center= 1.8D-01, 2.0D-02, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.571832 1 C s 72 -33.848506 3 C s
130 -31.849540 5 C s 15 19.913464 1 C px
101 18.531975 4 C s 131 16.621473 5 C px
102 -16.046091 4 C px 73 15.055949 3 C px
45 14.098047 2 C py 161 -13.328373 6 C py
Vector 87 Occ=0.000000D+00 E= 3.618641D-01
MO Center= 1.4D+00, 8.9D-02, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 31.134491 4 C py 130 26.170404 5 C s
72 -22.387946 3 C s 73 -17.780709 3 C px
131 16.001033 5 C px 159 15.566889 6 C s
43 -14.235627 2 C s 68 -5.558245 3 C s
264 5.420876 11 H s 126 5.290566 5 C s
Vector 88 Occ=0.000000D+00 E= 3.784597D-01
MO Center= 1.4D+00, 6.0D-02, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.227326 4 C s 43 -13.306534 2 C s
159 -11.782377 6 C s 15 8.842211 1 C px
132 -7.905803 5 C py 74 6.448020 3 C py
188 -5.123439 7 O s 160 -4.949723 6 C px
73 -4.911746 3 C px 244 4.837285 9 H s
Vector 89 Occ=0.000000D+00 E= 3.807702D-01
MO Center= -6.6D-01, -1.1D-02, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -46.589984 5 C s 72 46.214812 3 C s
159 25.454952 6 C s 43 -24.868320 2 C s
74 -24.064167 3 C py 132 -24.049161 5 C py
103 -20.414858 4 C py 45 17.324549 2 C py
161 16.949536 6 C py 264 9.046088 11 H s
Vector 90 Occ=0.000000D+00 E= 4.030955D-01
MO Center= 1.6D+00, 3.7D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.725710 1 C s 101 16.024009 4 C s
130 -9.861308 5 C s 72 -7.721061 3 C s
159 -7.432349 6 C s 188 -6.597765 7 O s
43 -6.358543 2 C s 161 -5.119814 6 C py
45 4.311486 2 C py 15 3.619680 1 C px
Vector 91 Occ=0.000000D+00 E= 4.042460D-01
MO Center= 3.1D-01, 4.8D-02, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.466853 2 C s 159 -11.578609 6 C s
72 9.123077 3 C s 103 -9.111876 4 C py
45 -8.279697 2 C py 130 -8.316560 5 C s
161 -7.986672 6 C py 254 4.651404 10 H s
284 -4.323290 13 H s 39 -3.165443 2 C s
Vector 92 Occ=0.000000D+00 E= 4.243223D-01
MO Center= 4.7D-01, 2.9D-02, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.623452 4 C s 14 32.104226 1 C s
159 -20.448592 6 C s 43 -19.698317 2 C s
72 -14.128898 3 C s 130 -13.242217 5 C s
188 -8.825570 7 O s 161 -7.812608 6 C py
15 7.373336 1 C px 45 7.367444 2 C py
Vector 93 Occ=0.000000D+00 E= 4.275973D-01
MO Center= 1.5D+00, 8.2D-03, -8.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.849150 3 C s 130 -41.016364 5 C s
159 13.470191 6 C s 43 -12.580741 2 C s
103 -11.646962 4 C py 160 9.375228 6 C px
44 -9.030320 2 C px 16 -7.656754 1 C py
74 -6.636792 3 C py 131 6.481921 5 C px
Vector 94 Occ=0.000000D+00 E= 4.396997D-01
MO Center= 8.5D-01, 8.4D-02, -7.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.620783 1 C s 101 -11.414837 4 C s
73 10.554845 3 C px 131 9.173026 5 C px
43 8.965612 2 C s 159 7.808076 6 C s
72 -7.568524 3 C s 102 -6.981801 4 C px
45 6.402996 2 C py 161 -5.552083 6 C py
Vector 95 Occ=0.000000D+00 E= 4.513102D-01
MO Center= -5.1D-02, -3.0D-03, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.430403 4 C s 14 30.393032 1 C s
43 -18.481860 2 C s 159 -18.463536 6 C s
102 -13.288338 4 C px 72 -12.886096 3 C s
130 -12.822868 5 C s 15 11.428332 1 C px
161 -8.369984 6 C py 45 7.540212 2 C py
Vector 96 Occ=0.000000D+00 E= 4.609223D-01
MO Center= -5.6D-01, -1.5D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.738426 4 C s 10 -5.515224 1 C s
14 4.736772 1 C s 68 -4.300030 3 C s
126 -4.168093 5 C s 188 -3.633080 7 O s
15 -2.898882 1 C px 244 -2.655052 9 H s
39 -2.420713 2 C s 104 -2.298186 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.710501D-01
MO Center= -6.5D-01, -5.4D-02, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.464771 3 C s 126 -5.486619 5 C s
155 -4.933968 6 C s 39 4.861416 2 C s
72 -4.094851 3 C s 130 3.930815 5 C s
159 3.402461 6 C s 43 -3.036950 2 C s
64 -2.100921 3 C s 122 2.107700 5 C s
Vector 98 Occ=0.000000D+00 E= 4.904716D-01
MO Center= -5.9D-01, -4.0D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.618692 4 C s 43 -11.077966 2 C s
159 -11.053587 6 C s 97 -7.947719 4 C s
102 -5.479066 4 C px 15 5.084718 1 C px
126 -5.031298 5 C s 68 -4.964646 3 C s
10 4.107744 1 C s 160 -3.961791 6 C px
Vector 99 Occ=0.000000D+00 E= 5.076780D-01
MO Center= -1.1D+00, -2.2D-02, 5.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.233763 4 C py 72 -15.383596 3 C s
130 15.405390 5 C s 73 -12.283120 3 C px
131 11.177091 5 C px 132 10.928788 5 C py
74 9.672600 3 C py 43 -7.199650 2 C s
159 7.026936 6 C s 45 -6.833623 2 C py
center of mass
--------------
x = 0.26258103 y = 0.00865216 z = -0.11263909
moments of inertia (a.u.)
------------------
738.510318044839 -29.192118952958 474.856087987060
-29.192118952958 1393.133924064479 19.725090391119
474.856087987060 19.725090391119 1284.465057729973
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 0.920691 -3.386639 -3.386639 7.693969
1 0 1 0 -0.018158 -0.085251 -0.085251 0.152344
1 0 0 1 -3.223956 -0.728562 -0.728562 -1.766832
2 2 0 0 -34.000610 -274.430437 -274.430437 514.860264
2 1 1 0 -0.301156 -7.360722 -7.360722 14.420288
2 1 0 1 -12.395549 114.772067 114.772067 -241.939682
2 0 2 0 -33.854894 -111.892628 -111.892628 189.930362
2 0 1 1 -0.415284 4.967196 4.967196 -10.349676
2 0 0 2 -23.126062 -116.030116 -116.030116 208.934169
Line search:
step= 1.00 grad=-4.3D-05 hess= 3.2D-06 energy= -469.300136 mode=restrict
new step= 4.00 predicted energy= -469.300217
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.14174122 -0.11327818 0.76673372
2 C 6.0000 -1.50838942 1.12099438 0.63321483
3 C 6.0000 -0.14402259 1.20581750 0.39144278
4 C 6.0000 0.66670398 0.04599527 0.25523510
5 C 6.0000 -0.00645193 -1.19791122 0.39951936
6 C 6.0000 -1.37221136 -1.26790851 0.64098461
7 O 8.0000 1.94951077 0.11774157 -0.01649615
8 Na 11.0000 2.05749966 0.06168173 -2.05653715
9 H 1.0000 -3.20325688 -0.17328032 0.96244423
10 H 1.0000 -2.07807692 2.03680366 0.73430902
11 H 1.0000 0.33944439 2.17213496 0.30284379
12 H 1.0000 0.58443243 -2.10369333 0.32043661
13 H 1.0000 -1.83361658 -2.24206268 0.74876808
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.4090332570
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
9.4502052844 0.1371739481 -2.1964165128
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.52860E-07
Largest S eigenvalue : 8.52860E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.53D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 11287.6
Time prior to 1st pass: 11287.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2993793635 -8.14D+02 9.45D-04 3.78D-03 11354.8
d= 0,ls=0.0,diis 2 -469.3001176777 -7.38D-04 2.46D-04 5.05D-04 11421.9
d= 0,ls=0.0,diis 3 -469.3000840398 3.36D-05 1.22D-04 1.03D-03 11489.1
d= 0,ls=0.0,diis 4 -469.3001777673 -9.37D-05 2.99D-05 2.87D-05 11556.3
d= 0,ls=0.0,diis 5 -469.3001806254 -2.86D-06 1.67D-05 3.22D-06 11623.5
d= 0,ls=0.0,diis 6 -469.3001809269 -3.01D-07 5.57D-06 7.99D-07 11690.7
Total DFT energy = -469.300180926886
One electron energy = -1329.005488162155
Coulomb energy = 572.916406235494
Exchange-Corr. energy = -57.620132257239
Nuclear repulsion energy = 344.409033257014
Numeric. integr. density = 60.000048957266
Total iterative time = 403.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248491D+00
MO Center= 2.1D+00, 6.1D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658604 8 Na s 207 0.455261 8 Na s
205 -0.276346 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185597D+00
MO Center= 2.1D+00, 6.2D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.629714 8 Na px 210 0.470130 8 Na px
101 0.161368 4 C s
Vector 11 Occ=2.000000D+00 E=-1.185274D+00
MO Center= 2.1D+00, 6.2D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633714 8 Na py 211 0.473019 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.183085D+00
MO Center= 2.1D+00, 6.2D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.625785 8 Na pz 212 0.468851 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.436655D-01
MO Center= 1.5D+00, 9.3D-02, 4.0D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.464616 7 O s 184 0.373389 7 O s
93 0.195275 4 C s 176 -0.161353 7 O s
97 0.156662 4 C s
Vector 14 Occ=2.000000D+00 E=-8.085665D-01
MO Center= -9.5D-01, -4.7D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.236931 2 C s 151 0.237294 6 C s
6 0.233192 1 C s 64 0.177049 3 C s
122 0.177289 5 C s
Vector 15 Occ=2.000000D+00 E=-7.125648D-01
MO Center= -7.7D-01, -3.5D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256570 2 C s 151 -0.256229 6 C s
64 0.243543 3 C s 122 -0.243208 5 C s
Vector 16 Occ=2.000000D+00 E=-6.859147D-01
MO Center= -7.3D-01, -3.5D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294273 1 C s 93 -0.231485 4 C s
64 -0.185461 3 C s 122 -0.185422 5 C s
180 0.163354 7 O s 184 0.158937 7 O s
Vector 17 Occ=2.000000D+00 E=-5.727491D-01
MO Center= -6.5D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.211115 3 C s 130 -0.212000 5 C s
35 0.203771 2 C s 151 -0.203507 6 C s
64 -0.199142 3 C s 122 0.198723 5 C s
103 -0.160491 4 C py
Vector 18 Occ=2.000000D+00 E=-5.518148D-01
MO Center= -7.5D-01, -3.6D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247250 4 C s 6 0.211482 1 C s
Vector 19 Occ=2.000000D+00 E=-4.767218D-01
MO Center= -1.1D+00, -5.5D-02, 5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.166591 1 C px 242 -0.150412 9 H s
Vector 20 Occ=2.000000D+00 E=-4.261581D-01
MO Center= -6.1D-01, -2.5D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183357 4 C py 130 0.183022 5 C s
72 -0.181107 3 C s 103 0.178017 4 C py
8 0.170913 1 C py 152 0.167096 6 C px
36 -0.159610 2 C px 65 0.156218 3 C px
Vector 21 Occ=2.000000D+00 E=-4.224495D-01
MO Center= -4.7D-01, -2.2D-02, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.192009 4 C s
Vector 22 Occ=2.000000D+00 E=-3.874362D-01
MO Center= -8.2D-01, -3.7D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156641 6 C py
Vector 23 Occ=2.000000D+00 E=-3.806826D-01
MO Center= 3.0D-01, 2.2D-02, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.227535 7 O px 94 -0.206528 4 C px
185 0.182993 7 O px 14 -0.170736 1 C s
184 0.170607 7 O s 7 -0.162102 1 C px
177 0.160315 7 O px
Vector 24 Occ=2.000000D+00 E=-3.610810D-01
MO Center= 3.3D-01, 2.5D-02, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.275755 4 C s 96 0.212629 4 C pz
183 0.178498 7 O pz 187 0.163949 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.279740D-01
MO Center= -7.9D-01, -3.5D-02, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.165630 1 C px 181 0.160457 7 O px
152 -0.155868 6 C px 36 -0.154301 2 C px
65 0.150919 3 C px 123 0.150686 5 C px
Vector 26 Occ=2.000000D+00 E=-3.183783D-01
MO Center= -5.7D-01, -1.8D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.226566 3 C s 130 -0.227282 5 C s
103 -0.200088 4 C py 8 0.177877 1 C py
37 -0.153008 2 C py
Vector 27 Occ=2.000000D+00 E=-2.912458D-01
MO Center= -3.2D-01, -1.1D-02, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224261 7 O pz 187 0.212300 7 O pz
9 -0.188768 1 C pz 179 0.155137 7 O pz
38 -0.151848 2 C pz 154 -0.152132 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.251696D-01
MO Center= -7.4D-01, -3.3D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197476 2 C pz 154 -0.196961 6 C pz
67 0.192614 3 C pz 125 -0.192547 5 C pz
129 -0.169744 5 C pz 71 0.168714 3 C pz
42 0.162815 2 C pz 158 -0.162135 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.142888D-01
MO Center= 1.5D+00, 9.3D-02, 4.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.556865 5 C s 72 0.548206 3 C s
186 -0.387188 7 O py 103 -0.382529 4 C py
182 -0.379784 7 O py 178 -0.266355 7 O py
73 0.200502 3 C px 99 0.200425 4 C py
131 -0.180394 5 C px
Vector 30 Occ=2.000000D+00 E=-1.711962D-01
MO Center= 2.5D-02, 8.2D-03, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.502926 4 C s 187 0.245841 7 O pz
183 0.238660 7 O pz 9 0.198294 1 C pz
13 0.193854 1 C pz 43 -0.188222 2 C s
159 -0.184991 6 C s 179 0.165576 7 O pz
67 -0.158870 3 C pz 125 -0.158551 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.498722D-02
MO Center= 2.3D+00, 4.5D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.022628 8 Na s 101 -0.807725 4 C s
43 0.395159 2 C s 159 0.374374 6 C s
209 0.318795 8 Na s 207 -0.203435 8 Na s
188 -0.161197 7 O s 221 -0.153952 8 Na pz
132 0.153081 5 C py
Vector 32 Occ=0.000000D+00 E=-9.572765D-03
MO Center= 2.0D+00, 3.0D-02, -2.4D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.735531 3 C s 103 -1.705083 4 C py
130 -1.666706 5 C s 131 -0.926546 5 C px
73 0.904366 3 C px 43 0.890584 2 C s
159 -0.846947 6 C s 274 0.635599 12 H s
264 -0.625195 11 H s 223 0.462202 8 Na py
Vector 33 Occ=0.000000D+00 E=-6.153777D-03
MO Center= 1.5D+00, 3.1D-02, -2.6D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.546075 8 Na px 101 -0.476597 4 C s
222 0.389274 8 Na px 219 0.373228 8 Na px
14 -0.367159 1 C s 264 0.299745 11 H s
274 0.278725 12 H s 159 0.262474 6 C s
225 -0.225413 8 Na s 209 -0.194771 8 Na s
Vector 34 Occ=0.000000D+00 E= 7.015332D-04
MO Center= 2.4D+00, -3.4D-02, -5.5D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.260212 8 Na s 209 -1.103217 8 Na s
228 -0.691015 8 Na pz 208 -0.603944 8 Na s
14 -0.570583 1 C s 72 0.327066 3 C s
284 0.282155 13 H s 254 0.277127 10 H s
102 0.272102 4 C px 130 0.272617 5 C s
Vector 35 Occ=0.000000D+00 E= 6.242240D-03
MO Center= 1.1D+00, 5.8D-02, 5.3D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.816709 1 C s 72 -1.256416 3 C s
102 -1.244119 4 C px 130 -1.204830 5 C s
15 0.841432 1 C px 244 0.717071 9 H s
225 0.713388 8 Na s 131 0.706833 5 C px
228 0.699493 8 Na pz 159 -0.684108 6 C s
Vector 36 Occ=0.000000D+00 E= 1.188385D-02
MO Center= 5.0D-01, 9.2D-02, -7.5D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.013855 3 C s 130 -1.991459 5 C s
43 -1.463143 2 C s 159 1.458022 6 C s
227 -1.072047 8 Na py 223 0.651315 8 Na py
74 -0.556188 3 C py 132 -0.501751 5 C py
162 -0.432129 6 C pz 161 0.424543 6 C py
Vector 37 Occ=0.000000D+00 E= 1.756906D-02
MO Center= 2.4D+00, 7.2D-02, -1.5D+00, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.104260 4 C s 14 1.665299 1 C s
222 -1.535165 8 Na px 226 1.507724 8 Na px
159 -0.877065 6 C s 43 -0.809838 2 C s
244 -0.705073 9 H s 72 -0.618315 3 C s
130 -0.620373 5 C s 102 -0.516218 4 C px
Vector 38 Occ=0.000000D+00 E= 2.244458D-02
MO Center= 7.4D-01, -2.5D-02, -8.4D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.875501 3 C s 130 -1.770443 5 C s
223 1.397476 8 Na py 103 -1.371634 4 C py
227 -1.241708 8 Na py 131 -0.690708 5 C px
73 0.639398 3 C px 161 0.526647 6 C py
264 -0.496669 11 H s 274 0.492240 12 H s
Vector 39 Occ=0.000000D+00 E= 2.682637D-02
MO Center= 9.9D-01, 3.4D-02, -2.1D+00, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.719295 1 C s 102 -2.681252 4 C px
130 -2.380638 5 C s 72 -2.349589 3 C s
224 2.242480 8 Na pz 45 1.648028 2 C py
161 -1.516624 6 C py 244 -1.515770 9 H s
73 1.301083 3 C px 254 -1.280389 10 H s
Vector 40 Occ=0.000000D+00 E= 3.183872D-02
MO Center= -7.0D-01, -1.4D-01, -2.2D-01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.643009 3 C s 130 -4.568244 5 C s
284 4.183428 13 H s 254 -4.008631 10 H s
161 2.837368 6 C py 45 2.467779 2 C py
44 -2.270676 2 C px 159 -2.044456 6 C s
274 1.961262 12 H s 160 1.945523 6 C px
Vector 41 Occ=0.000000D+00 E= 3.347585D-02
MO Center= -3.7D-01, -1.1D-02, -3.6D-01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.114784 9 H s 101 4.046959 4 C s
43 -3.535670 2 C s 15 3.407330 1 C px
159 -3.318594 6 C s 132 -1.962327 5 C py
74 1.934690 3 C py 254 1.640624 10 H s
274 -1.584194 12 H s 284 1.453332 13 H s
Vector 42 Occ=0.000000D+00 E= 3.666881D-02
MO Center= -4.6D-01, -2.5D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.725276 4 C s 43 -2.981327 2 C s
159 -2.957629 6 C s 15 2.320148 1 C px
14 2.248869 1 C s 244 2.176881 9 H s
132 -1.375083 5 C py 74 1.357489 3 C py
264 -1.288197 11 H s 274 -1.259024 12 H s
Vector 43 Occ=0.000000D+00 E= 4.311469D-02
MO Center= -1.9D-02, 2.2D-02, 4.7D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.127949 4 C s 14 6.888785 1 C s
15 5.167555 1 C px 274 -4.418575 12 H s
264 -4.296519 11 H s 244 3.823604 9 H s
43 -2.945211 2 C s 74 2.937099 3 C py
159 -2.933053 6 C s 102 -2.870394 4 C px
Vector 44 Occ=0.000000D+00 E= 5.466047D-02
MO Center= -2.3D-02, -3.6D-03, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.266377 2 C s 159 -12.246814 6 C s
72 -8.926841 3 C s 130 8.787909 5 C s
274 8.197489 12 H s 264 -8.068401 11 H s
74 7.433471 3 C py 132 6.982188 5 C py
161 -6.298538 6 C py 45 -5.862890 2 C py
Vector 45 Occ=0.000000D+00 E= 6.284168D-02
MO Center= 9.2D-01, 4.3D-02, -1.9D+00, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.182754 9 H s 254 -3.493361 10 H s
284 -3.381372 13 H s 15 3.350725 1 C px
209 2.791255 8 Na s 130 -2.771580 5 C s
72 -2.534254 3 C s 264 2.257784 11 H s
45 2.226502 2 C py 14 2.207168 1 C s
Vector 46 Occ=0.000000D+00 E= 6.964309D-02
MO Center= -3.7D-01, -2.2D-02, -5.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.362558 10 H s 284 -4.261527 13 H s
244 4.201045 9 H s 101 3.967608 4 C s
264 3.871875 11 H s 274 3.843542 12 H s
161 -3.048043 6 C py 45 3.015734 2 C py
209 -3.016818 8 Na s 15 2.889494 1 C px
Vector 47 Occ=0.000000D+00 E= 7.879571D-02
MO Center= 1.4D+00, 6.1D-02, -1.9D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.773870 4 C s 14 10.591183 1 C s
72 -5.765470 3 C s 130 -5.422733 5 C s
159 -5.012281 6 C s 43 -4.985296 2 C s
102 -3.567141 4 C px 161 -2.984177 6 C py
15 2.957178 1 C px 45 2.823839 2 C py
Vector 48 Occ=0.000000D+00 E= 8.043912D-02
MO Center= 2.2D+00, 1.7D-02, -2.4D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.660259 8 Na py 159 2.626647 6 C s
43 -2.168496 2 C s 72 1.741955 3 C s
220 -1.585864 8 Na py 227 -1.278834 8 Na py
73 -1.159637 3 C px 131 0.964704 5 C px
103 0.831810 4 C py 14 -0.819922 1 C s
Vector 49 Occ=0.000000D+00 E= 9.124979D-02
MO Center= 5.6D-01, 1.2D-02, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.127038 1 C s 72 -5.212620 3 C s
102 -5.022657 4 C px 130 -4.369909 5 C s
131 3.194192 5 C px 73 2.887853 3 C px
104 2.551857 4 C pz 45 2.213838 2 C py
161 -2.185340 6 C py 15 2.083030 1 C px
Vector 50 Occ=0.000000D+00 E= 9.974132D-02
MO Center= 1.6D+00, 4.7D-02, -1.0D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.890601 4 C s 43 -5.009141 2 C s
14 4.638400 1 C s 159 -4.573301 6 C s
72 -3.039364 3 C s 73 -2.221236 3 C px
208 -2.229422 8 Na s 221 -2.204100 8 Na pz
224 2.051604 8 Na pz 15 2.030087 1 C px
Vector 51 Occ=0.000000D+00 E= 9.987968D-02
MO Center= -3.5D-01, 4.7D-02, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.371312 5 C s 72 10.712671 3 C s
103 -9.903346 4 C py 73 4.688685 3 C px
131 -4.459836 5 C px 159 -3.296274 6 C s
132 -2.876569 5 C py 43 2.769991 2 C s
74 -2.311654 3 C py 160 -1.924703 6 C px
Vector 52 Occ=0.000000D+00 E= 1.059185D-01
MO Center= -2.8D-01, -7.4D-02, -9.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.519021 8 Na s 101 2.981489 4 C s
159 -2.471450 6 C s 14 -2.387407 1 C s
264 -2.104115 11 H s 274 -2.096770 12 H s
43 -1.885594 2 C s 284 1.637958 13 H s
254 1.616808 10 H s 72 1.393665 3 C s
Vector 53 Occ=0.000000D+00 E= 1.153771D-01
MO Center= 3.8D-01, 2.0D-03, 5.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.968081 1 C s 101 23.907260 4 C s
72 -13.207145 3 C s 130 -12.407046 5 C s
102 -10.520954 4 C px 159 -10.376223 6 C s
43 -10.053802 2 C s 15 8.580438 1 C px
161 -6.018241 6 C py 45 5.885177 2 C py
Vector 54 Occ=0.000000D+00 E= 1.247564D-01
MO Center= -1.3D+00, -3.9D-02, 6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.325608 6 C s 43 10.656431 2 C s
103 -8.214202 4 C py 44 6.425683 2 C px
160 -6.321337 6 C px 73 5.911763 3 C px
131 -5.925488 5 C px 72 -3.836196 3 C s
284 -3.384342 13 H s 254 3.175060 10 H s
Vector 55 Occ=0.000000D+00 E= 1.355267D-01
MO Center= -2.4D+00, -1.6D-01, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.236686 4 C s 43 -19.178649 2 C s
159 -18.402092 6 C s 15 11.786289 1 C px
244 10.076978 9 H s 132 -8.569261 5 C py
14 7.793613 1 C s 74 7.172694 3 C py
130 -6.711022 5 C s 73 -5.389302 3 C px
Vector 56 Occ=0.000000D+00 E= 1.389091D-01
MO Center= -1.3D+00, -4.2D-02, 6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -45.004966 5 C s 72 44.627518 3 C s
103 -19.787498 4 C py 159 17.516938 6 C s
43 -17.343609 2 C s 161 12.014978 6 C py
45 11.783503 2 C py 132 -10.699239 5 C py
74 -10.444060 3 C py 254 -8.543363 10 H s
Vector 57 Occ=0.000000D+00 E= 1.450724D-01
MO Center= -6.3D-01, -1.2D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.336318 5 C s 72 14.811397 3 C s
43 -12.506517 2 C s 159 12.385166 6 C s
103 -8.805334 4 C py 16 7.678745 1 C py
74 -7.269283 3 C py 132 -7.300870 5 C py
274 -5.306098 12 H s 264 5.131383 11 H s
Vector 58 Occ=0.000000D+00 E= 1.467377D-01
MO Center= -4.2D-01, 5.9D-03, -5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.214951 4 C s 15 -6.346450 1 C px
131 -5.928092 5 C px 104 -5.335467 4 C pz
264 4.996239 11 H s 274 4.867372 12 H s
73 -4.802006 3 C px 244 -4.817371 9 H s
133 3.879423 5 C pz 75 3.833811 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.499869D-01
MO Center= -4.9D-01, 3.9D-02, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.956906 1 C s 101 11.747669 4 C s
45 5.269749 2 C py 161 -4.784421 6 C py
254 -4.724874 10 H s 274 -4.699703 12 H s
264 -4.535789 11 H s 284 -4.390401 13 H s
130 -4.228129 5 C s 15 4.118549 1 C px
Vector 60 Occ=0.000000D+00 E= 1.541925D-01
MO Center= -1.1D+00, -9.3D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.729846 4 C s 14 19.377031 1 C s
130 -10.671909 5 C s 43 -10.583581 2 C s
72 -7.551819 3 C s 15 6.198042 1 C px
159 -6.163773 6 C s 45 4.971558 2 C py
102 -4.606294 4 C px 17 -4.193414 1 C pz
Vector 61 Occ=0.000000D+00 E= 1.558822D-01
MO Center= 4.7D-01, -5.7D-02, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -39.949046 6 C s 43 38.374054 2 C s
72 -29.788001 3 C s 130 28.520300 5 C s
74 15.122127 3 C py 132 14.481211 5 C py
161 -14.139381 6 C py 45 -13.231074 2 C py
274 11.010117 12 H s 264 -10.714586 11 H s
Vector 62 Occ=0.000000D+00 E= 1.574195D-01
MO Center= -4.1D-01, 1.6D-02, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.897895 4 C py 73 -9.768658 3 C px
131 9.645787 5 C px 72 -6.847833 3 C s
130 6.596694 5 C s 16 -5.580747 1 C py
44 -4.788999 2 C px 160 4.597572 6 C px
75 3.641636 3 C pz 264 3.495138 11 H s
Vector 63 Occ=0.000000D+00 E= 1.611674D-01
MO Center= -6.1D-01, 5.2D-02, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.835412 1 C s 15 10.354063 1 C px
101 7.876787 4 C s 72 -6.548227 3 C s
102 -5.486572 4 C px 244 5.268967 9 H s
131 5.183297 5 C px 73 5.060006 3 C px
104 -4.134790 4 C pz 161 -3.791183 6 C py
Vector 64 Occ=0.000000D+00 E= 1.736886D-01
MO Center= 3.9D-01, 3.4D-02, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.437609 4 C s 102 6.404235 4 C px
159 -5.208707 6 C s 131 -4.010823 5 C px
45 -3.482354 2 C py 43 -3.429719 2 C s
104 -3.282566 4 C pz 132 -3.287273 5 C py
161 3.213760 6 C py 188 -3.053564 7 O s
Vector 65 Occ=0.000000D+00 E= 1.764507D-01
MO Center= -1.6D-01, 5.5D-02, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.501919 4 C py 73 -14.182350 3 C px
131 14.089684 5 C px 43 -12.222902 2 C s
159 11.047762 6 C s 72 -9.906238 3 C s
130 8.674424 5 C s 44 -6.478888 2 C px
264 6.440097 11 H s 274 -6.223412 12 H s
Vector 66 Occ=0.000000D+00 E= 1.824782D-01
MO Center= 1.2D-01, -6.2D-02, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.360512 1 C s 72 -19.199096 3 C s
130 -18.716669 5 C s 101 -9.355781 4 C s
45 8.896740 2 C py 161 -8.552082 6 C py
160 6.722609 6 C px 44 6.117425 2 C px
15 5.826514 1 C px 132 5.233035 5 C py
Vector 67 Occ=0.000000D+00 E= 1.858615D-01
MO Center= -1.2D+00, -6.4D-02, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.808230 4 C s 15 8.323649 1 C px
244 7.924193 9 H s 254 -7.513661 10 H s
44 -7.442527 2 C px 284 -7.456878 13 H s
160 -6.800699 6 C px 274 5.626028 12 H s
161 -5.590264 6 C py 264 5.607925 11 H s
Vector 68 Occ=0.000000D+00 E= 1.963798D-01
MO Center= -6.3D-01, -2.8D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -44.361390 5 C s 72 41.283713 3 C s
103 -27.505501 4 C py 132 -15.752595 5 C py
73 14.965594 3 C px 74 -14.798230 3 C py
43 14.052658 2 C s 159 -13.237463 6 C s
131 -11.791930 5 C px 16 -10.090678 1 C py
Vector 69 Occ=0.000000D+00 E= 2.007113D-01
MO Center= 1.2D-02, -4.4D-02, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.088064 1 C s 72 -28.826592 3 C s
130 -24.239270 5 C s 160 16.727736 6 C px
131 15.417505 5 C px 44 14.399064 2 C px
45 12.283285 2 C py 73 12.252879 3 C px
161 -11.226724 6 C py 159 10.532874 6 C s
Vector 70 Occ=0.000000D+00 E= 2.177875D-01
MO Center= 7.1D-02, 6.8D-02, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 73.446678 2 C s 159 -65.059251 6 C s
103 -47.128289 4 C py 73 34.954385 3 C px
131 -28.390151 5 C px 130 -18.574481 5 C s
72 15.072893 3 C s 44 11.484377 2 C px
132 -11.013302 5 C py 74 -10.678008 3 C py
Vector 71 Occ=0.000000D+00 E= 2.196839D-01
MO Center= -6.1D-01, -6.4D-02, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.496566 4 C s 159 -27.942597 6 C s
131 -14.114684 5 C px 160 -9.966199 6 C px
132 -9.423884 5 C py 43 -8.937754 2 C s
103 -7.141271 4 C py 72 6.754176 3 C s
44 -6.699997 2 C px 14 -5.630686 1 C s
Vector 72 Occ=0.000000D+00 E= 2.330358D-01
MO Center= -4.4D-01, -1.5D-02, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.988864 1 C s 101 71.319175 4 C s
72 -39.785664 3 C s 159 -37.296223 6 C s
130 -35.043286 5 C s 43 -34.266781 2 C s
15 18.341692 1 C px 102 -17.269599 4 C px
161 -10.299309 6 C py 45 9.650604 2 C py
Vector 73 Occ=0.000000D+00 E= 2.393618D-01
MO Center= -1.5D-01, -1.3D-02, 8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 64.167381 4 C s 159 -29.665730 6 C s
43 -27.393335 2 C s 44 -13.853473 2 C px
73 -13.833705 3 C px 160 -13.612065 6 C px
131 -13.387291 5 C px 132 -13.310590 5 C py
74 11.166680 3 C py 72 9.633698 3 C s
Vector 74 Occ=0.000000D+00 E= 2.589474D-01
MO Center= 1.3D+00, 5.1D-02, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -59.959032 5 C s 72 56.599288 3 C s
43 -34.212382 2 C s 159 33.833364 6 C s
103 -27.004110 4 C py 132 -16.011337 5 C py
74 -15.111801 3 C py 45 12.531400 2 C py
161 10.999113 6 C py 16 9.908047 1 C py
Vector 75 Occ=0.000000D+00 E= 2.633028D-01
MO Center= 3.6D-01, 2.0D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 41.023729 3 C px 16 35.287567 1 C py
72 -35.178373 3 C s 44 34.472357 2 C px
14 32.477056 1 C s 160 -29.164319 6 C px
103 -27.510799 4 C py 45 26.895736 2 C py
131 -17.410477 5 C px 132 -14.155754 5 C py
Vector 76 Occ=0.000000D+00 E= 2.637772D-01
MO Center= -8.9D-01, -2.2D-01, 1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 80.115589 1 C py 160 -77.371552 6 C px
131 -71.451662 5 C px 44 70.233260 2 C px
103 -66.704929 4 C py 73 65.811195 3 C px
130 49.290281 5 C s 72 -38.363998 3 C s
45 37.783373 2 C py 161 37.240131 6 C py
Vector 77 Occ=0.000000D+00 E= 2.743350D-01
MO Center= 1.6D+00, 8.1D-02, -1.6D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.378461 4 C s 159 -28.710938 6 C s
43 -22.780729 2 C s 73 -14.901176 3 C px
131 -12.071267 5 C px 44 -10.556172 2 C px
160 -9.230458 6 C px 14 -8.468139 1 C s
74 8.024505 3 C py 130 6.513054 5 C s
Vector 78 Occ=0.000000D+00 E= 2.870238D-01
MO Center= 6.2D-01, -2.1D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 56.330114 4 C py 16 -45.852238 1 C py
131 44.768124 5 C px 160 42.503251 6 C px
73 -40.648357 3 C px 132 39.609800 5 C py
72 -36.391974 3 C s 130 33.069416 5 C s
45 -30.499360 2 C py 44 -29.985756 2 C px
Vector 79 Occ=0.000000D+00 E= 2.876282D-01
MO Center= 8.0D-01, 1.0D-01, -7.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.213238 4 C s 159 -25.147630 6 C s
73 -24.483977 3 C px 103 22.886790 4 C py
44 -21.305346 2 C px 130 20.176651 5 C s
74 19.213374 3 C py 16 -17.875706 1 C py
45 -16.955497 2 C py 72 -12.809438 3 C s
Vector 80 Occ=0.000000D+00 E= 3.007493D-01
MO Center= 4.7D-03, 1.3D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.489070 1 C s 159 16.584811 6 C s
74 -13.769869 3 C py 44 12.965710 2 C px
45 11.392033 2 C py 16 9.937501 1 C py
130 -8.412177 5 C s 15 -7.634578 1 C px
101 -7.377237 4 C s 72 -7.212730 3 C s
Vector 81 Occ=0.000000D+00 E= 3.012074D-01
MO Center= -6.0D-01, -1.4D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.166555 2 C s 159 -30.028885 6 C s
16 -23.467441 1 C py 160 16.711809 6 C px
132 13.293667 5 C py 44 -12.606548 2 C px
274 8.560117 12 H s 74 8.505316 3 C py
130 -6.139463 5 C s 264 -6.021483 11 H s
Vector 82 Occ=0.000000D+00 E= 3.094198D-01
MO Center= -8.3D-01, -2.3D-02, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.751882 4 C s 14 17.893511 1 C s
159 -11.345510 6 C s 43 -10.788116 2 C s
15 10.597419 1 C px 72 -9.982565 3 C s
130 -7.351609 5 C s 97 -7.247156 4 C s
161 -6.689705 6 C py 244 6.593305 9 H s
Vector 83 Occ=0.000000D+00 E= 3.175737D-01
MO Center= -1.8D-01, -2.8D-02, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.854169 2 C py 161 -8.151893 6 C py
74 -7.792402 3 C py 130 -7.602784 5 C s
284 -6.591752 13 H s 274 6.535798 12 H s
264 6.496793 11 H s 254 -6.378544 10 H s
15 5.977060 1 C px 132 5.940933 5 C py
Vector 84 Occ=0.000000D+00 E= 3.264794D-01
MO Center= -1.6D+00, -6.4D-02, 6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.718041 2 C s 159 -42.409794 6 C s
72 -39.194877 3 C s 130 39.330251 5 C s
44 19.432581 2 C px 160 -17.524806 6 C px
131 -17.410519 5 C px 73 16.378436 3 C px
161 -14.613482 6 C py 45 -12.633547 2 C py
Vector 85 Occ=0.000000D+00 E= 3.398847D-01
MO Center= 7.7D-02, 7.5D-03, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.979279 4 C s 15 12.325349 1 C px
244 7.654950 9 H s 160 -6.464720 6 C px
159 -5.966143 6 C s 44 -5.365791 2 C px
243 4.482545 9 H s 43 -4.366342 2 C s
132 -2.983823 5 C py 284 -2.922233 13 H s
Vector 86 Occ=0.000000D+00 E= 3.568162D-01
MO Center= 5.2D-01, 3.6D-02, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 68.530253 1 C s 72 -35.048299 3 C s
130 -32.259168 5 C s 15 18.865969 1 C px
101 18.151412 4 C s 102 -17.063699 4 C px
131 16.550611 5 C px 45 14.852483 2 C py
73 14.822528 3 C px 161 -14.128074 6 C py
Vector 87 Occ=0.000000D+00 E= 3.613420D-01
MO Center= 1.5D+00, 9.3D-02, -5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 33.153888 4 C py 130 28.658584 5 C s
72 -23.733966 3 C s 73 -19.186576 3 C px
131 16.749139 5 C px 159 14.970293 6 C s
43 -13.395096 2 C s 44 -5.443593 2 C px
68 -5.405975 3 C s 14 -5.165269 1 C s
Vector 88 Occ=0.000000D+00 E= 3.766225D-01
MO Center= 1.1D+00, 4.7D-02, 6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.424438 4 C s 43 -13.791675 2 C s
159 -12.307390 6 C s 14 12.135561 1 C s
15 11.831634 1 C px 132 -7.768980 5 C py
74 6.729110 3 C py 244 5.998003 9 H s
188 -5.688418 7 O s 130 -4.805876 5 C s
Vector 89 Occ=0.000000D+00 E= 3.821064D-01
MO Center= -7.4D-01, -1.5D-02, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -44.795715 5 C s 72 44.513909 3 C s
159 26.045464 6 C s 43 -25.382897 2 C s
74 -24.202830 3 C py 132 -24.127477 5 C py
103 -19.210281 4 C py 45 17.656418 2 C py
161 17.286554 6 C py 264 9.308013 11 H s
Vector 90 Occ=0.000000D+00 E= 3.984739D-01
MO Center= 1.7D+00, 7.3D-02, -1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.421704 4 C s 14 10.623205 1 C s
130 -6.852826 5 C s 72 -5.722588 3 C s
159 -5.516586 6 C s 188 -5.338665 7 O s
43 -4.818624 2 C s 161 -3.707784 6 C py
208 -3.404564 8 Na s 240 3.361666 8 Na dzz
Vector 91 Occ=0.000000D+00 E= 4.053936D-01
MO Center= 3.2D-01, 1.5D-02, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.573809 3 C s 130 -11.328952 5 C s
43 11.195325 2 C s 103 -10.765089 4 C py
159 -10.437297 6 C s 161 -7.055247 6 C py
45 -7.002316 2 C py 254 4.259907 10 H s
284 -4.097021 13 H s 73 3.677025 3 C px
Vector 92 Occ=0.000000D+00 E= 4.239165D-01
MO Center= 6.8D-01, 1.1D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.789197 4 C s 14 32.827884 1 C s
43 -19.556481 2 C s 159 -19.635988 6 C s
130 -15.029071 5 C s 72 -12.836361 3 C s
188 -10.332772 7 O s 161 -8.152289 6 C py
45 7.534324 2 C py 15 6.925712 1 C px
Vector 93 Occ=0.000000D+00 E= 4.306232D-01
MO Center= 1.6D+00, 6.0D-02, -8.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.171464 3 C s 130 -37.264557 5 C s
159 12.432844 6 C s 43 -10.693685 2 C s
160 10.276733 6 C px 44 -9.837923 2 C px
103 -9.225960 4 C py 16 -9.071737 1 C py
131 7.522361 5 C px 73 -6.391664 3 C px
Vector 94 Occ=0.000000D+00 E= 4.466407D-01
MO Center= 5.4D-01, 5.9D-02, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.287278 1 C s 102 -12.258240 4 C px
72 -11.615818 3 C s 130 -10.781967 5 C s
73 9.842289 3 C px 45 8.978503 2 C py
131 8.770265 5 C px 161 -8.229071 6 C py
101 5.832048 4 C s 15 4.888222 1 C px
Vector 95 Occ=0.000000D+00 E= 4.520496D-01
MO Center= -8.8D-01, -4.3D-02, 4.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.073500 4 C s 14 20.827341 1 C s
159 -12.749124 6 C s 43 -12.281706 2 C s
72 -8.103313 3 C s 102 -7.357366 4 C px
130 -7.139848 5 C s 161 -5.204243 6 C py
15 5.091477 1 C px 45 4.757516 2 C py
Vector 96 Occ=0.000000D+00 E= 4.560226D-01
MO Center= 6.0D-01, 3.9D-02, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.426694 4 C s 43 -16.126269 2 C s
159 -15.812189 6 C s 15 9.662478 1 C px
14 9.276726 1 C s 44 -7.551969 2 C px
160 -6.567637 6 C px 132 -6.290748 5 C py
74 6.099652 3 C py 97 -5.976854 4 C s
Vector 97 Occ=0.000000D+00 E= 4.726726D-01
MO Center= -6.8D-01, -6.1D-02, 3.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.525426 5 C s 68 -5.397068 3 C s
72 5.293090 3 C s 39 -4.927084 2 C s
130 -4.884536 5 C s 155 4.876971 6 C s
159 -3.793897 6 C s 43 3.175425 2 C s
122 -2.134504 5 C s 64 2.111465 3 C s
Vector 98 Occ=0.000000D+00 E= 4.887758D-01
MO Center= -6.9D-01, -4.5D-02, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.643146 4 C s 43 -11.639891 2 C s
159 -11.686914 6 C s 97 -8.015932 4 C s
102 -5.791786 4 C px 15 5.340042 1 C px
126 -5.102556 5 C s 68 -5.023220 3 C s
10 4.147712 1 C s 160 -4.036790 6 C px
Vector 99 Occ=0.000000D+00 E= 5.103268D-01
MO Center= -1.1D+00, 1.8D-03, 5.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 19.862973 4 C py 130 15.448668 5 C s
72 -15.296915 3 C s 73 -11.027103 3 C px
132 10.507407 5 C py 131 10.121563 5 C px
74 9.393863 3 C py 159 6.729520 6 C s
43 -6.635962 2 C s 45 -6.398491 2 C py
center of mass
--------------
x = 0.29595639 y = 0.00836037 z = -0.12060575
moments of inertia (a.u.)
------------------
744.035878928905 -29.729137907344 509.790598796564
-29.729137907344 1445.100939018670 19.635622235731
509.790598796564 19.635622235731 1329.697468730455
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 1.187968 -4.131119 -4.131119 9.450205
1 0 1 0 -0.019178 -0.078176 -0.078176 0.137174
1 0 0 1 -3.253400 -0.528492 -0.528492 -2.196417
2 2 0 0 -32.189086 -285.053719 -285.053719 537.918352
2 1 1 0 -0.286575 -7.484299 -7.484299 14.682023
2 1 0 1 -13.312318 123.129598 123.129598 -259.571514
2 0 2 0 -33.920315 -111.791238 -111.791238 189.662161
2 0 1 1 -0.395253 4.952812 4.952812 -10.300877
2 0 0 2 -23.053586 -117.608249 -117.608249 212.162911
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.047304 -0.214065 1.448917 0.000359 -0.000020 0.000911
2 C -2.850443 2.118372 1.196603 -0.000845 -0.000722 -0.001218
3 C -0.272163 2.278665 0.739720 -0.001868 -0.000185 0.001619
4 C 1.259888 0.086918 0.482324 0.003292 0.000340 -0.001434
5 C -0.012192 -2.263724 0.754982 -0.001662 -0.000056 0.001659
6 C -2.593103 -2.396000 1.211285 -0.001011 0.000679 -0.001196
7 O 3.684041 0.222499 -0.031173 0.000323 -0.000204 -0.001150
8 Na 3.888111 0.116562 -3.886292 -0.000525 0.000082 0.001916
9 H -6.053278 -0.327452 1.818756 -0.000084 -0.000009 0.000006
10 H -3.926996 3.849001 1.387643 0.000814 0.000274 0.000125
11 H 0.641457 4.104740 0.572292 0.000168 0.000094 -0.000685
12 H 1.104417 -3.975404 0.605537 0.000192 -0.000097 -0.000670
13 H -3.465033 -4.236884 1.414966 0.000845 -0.000176 0.000118
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 177.93 |
----------------------------------------
| WALL | 0.15 | 178.22 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -469.30018093 -8.5D-05 0.00103 0.00029 0.06677 0.36379 11932.3
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39370 -0.00008
2 Stretch 1 6 1.39326 -0.00013
3 Stretch 1 9 1.08107 0.00008
4 Stretch 2 3 1.38822 -0.00018
5 Stretch 2 10 1.08327 -0.00018
6 Stretch 3 4 1.42163 0.00057
7 Stretch 3 11 1.08414 0.00021
8 Stretch 4 5 1.42171 0.00053
9 Stretch 4 7 1.31323 0.00012
10 Stretch 4 8 2.69793 -0.00092
11 Stretch 5 6 1.38871 -0.00011
12 Stretch 5 12 1.08436 0.00023
13 Stretch 6 13 1.08328 -0.00019
14 Stretch 7 8 2.04367 -0.00103
15 Bend 1 2 3 121.16005 0.00022
16 Bend 1 2 10 120.05145 0.00033
17 Bend 1 6 5 121.13929 0.00023
18 Bend 1 6 13 120.06703 0.00032
19 Bend 2 1 6 118.31283 -0.00007
20 Bend 2 1 9 120.84491 0.00004
21 Bend 2 3 4 121.82461 0.00025
22 Bend 2 3 11 120.46277 -0.00001
23 Bend 3 2 10 118.78070 -0.00055
24 Bend 3 4 5 115.72602 -0.00084
25 Bend 3 4 7 122.16247 0.00045
26 Bend 3 4 8 111.79806 0.00028
27 Bend 4 3 11 117.71241 -0.00024
28 Bend 4 5 6 121.83040 0.00022
29 Bend 4 5 12 117.73853 -0.00022
30 Bend 4 7 8 104.87249 -0.00009
31 Bend 4 8 7 28.06339 0.00024
32 Bend 5 4 7 122.09424 0.00039
33 Bend 5 4 8 109.64126 0.00029
34 Bend 5 6 13 118.78502 -0.00055
35 Bend 6 1 9 120.84225 0.00003
36 Bend 6 5 12 120.43017 0.00000
37 Bend 7 4 8 47.06412 -0.00015
38 Torsion 1 2 3 4 0.65871 0.00011
39 Torsion 1 2 3 11 -179.16969 -0.00006
40 Torsion 1 6 5 4 -0.69300 -0.00011
41 Torsion 1 6 5 12 178.95546 0.00005
42 Torsion 2 1 6 5 0.51379 0.00020
43 Torsion 2 1 6 13 179.43007 0.00005
44 Torsion 2 3 4 5 -0.77494 0.00000
45 Torsion 2 3 4 7 177.74299 -0.00009
46 Torsion 2 3 4 8 125.70517 -0.00005
47 Torsion 3 2 1 6 -0.49704 -0.00020
48 Torsion 3 2 1 9 179.53123 -0.00007
49 Torsion 3 4 5 6 0.79187 0.00000
50 Torsion 3 4 5 12 -178.86566 -0.00016
51 Torsion 3 4 7 8 -90.80706 0.00009
52 Torsion 3 4 8 7 114.26676 0.00038
53 Torsion 4 3 2 10 179.64322 -0.00003
54 Torsion 4 5 6 13 -179.62287 0.00003
55 Torsion 5 4 3 11 179.05798 0.00016
56 Torsion 5 4 7 8 87.61689 -0.00003
57 Torsion 5 4 8 7 -116.00772 -0.00028
58 Torsion 5 6 1 9 -179.51448 0.00007
59 Torsion 6 1 2 10 -179.46878 -0.00005
60 Torsion 6 5 4 7 -177.72717 0.00009
61 Torsion 6 5 4 8 -126.77015 0.00004
62 Torsion 7 4 3 11 -2.42410 0.00008
63 Torsion 7 4 5 12 2.61531 -0.00007
64 Torsion 8 4 3 11 -54.46191 0.00011
65 Torsion 8 4 5 12 53.57232 -0.00012
66 Torsion 9 1 2 10 0.55949 0.00008
67 Torsion 9 1 6 13 -0.59820 -0.00008
68 Torsion 10 2 3 11 -0.18517 -0.00020
69 Torsion 12 5 6 13 0.02559 0.00019
Restricting large step in mode 1 eval= 2.5D-04 step= 5.2D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.49799E-07
Largest S eigenvalue : 8.49799E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.50D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 11897.7
Time prior to 1st pass: 11897.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2997593103 -8.12D+02 8.62D-04 2.30D-03 11964.4
d= 0,ls=0.0,diis 2 -469.3002500860 -4.91D-04 1.67D-04 1.78D-04 12031.1
d= 0,ls=0.0,diis 3 -469.3002485276 1.56D-06 6.62D-05 2.67D-04 12097.8
d= 0,ls=0.0,diis 4 -469.3002760252 -2.75D-05 1.55D-05 1.47D-05 12164.5
d= 0,ls=0.0,diis 5 -469.3002775050 -1.48D-06 8.18D-06 1.45D-06 12231.2
d= 0,ls=0.0,diis 6 -469.3002776548 -1.50D-07 3.74D-06 2.05D-07 12297.9
Total DFT energy = -469.300277654850
One electron energy = -1326.604143545344
Coulomb energy = 571.750906321754
Exchange-Corr. energy = -57.619955083126
Nuclear repulsion energy = 343.172914651866
Numeric. integr. density = 60.000054589483
Total iterative time = 400.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248275D+00
MO Center= 2.2D+00, 6.0D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658591 8 Na s 207 0.455333 8 Na s
205 -0.276343 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185390D+00
MO Center= 2.2D+00, 6.0D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.633527 8 Na px 210 0.472972 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.185050D+00
MO Center= 2.2D+00, 6.0D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633517 8 Na py 211 0.472881 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182812D+00
MO Center= 2.2D+00, 6.0D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.629764 8 Na pz 212 0.471837 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.425002D-01
MO Center= 1.5D+00, 9.3D-02, 1.9D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466079 7 O s 184 0.373437 7 O s
93 0.193235 4 C s 97 0.162212 4 C s
176 -0.161721 7 O s
Vector 14 Occ=2.000000D+00 E=-8.069378D-01
MO Center= -9.6D-01, -4.7D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.236759 2 C s 151 0.237139 6 C s
6 0.233168 1 C s 64 0.177267 3 C s
122 0.177579 5 C s
Vector 15 Occ=2.000000D+00 E=-7.109153D-01
MO Center= -7.8D-01, -3.5D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256382 2 C s 151 -0.256071 6 C s
64 0.243965 3 C s 122 -0.243531 5 C s
Vector 16 Occ=2.000000D+00 E=-6.843468D-01
MO Center= -7.4D-01, -3.5D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.294089 1 C s 93 -0.232632 4 C s
64 -0.185560 3 C s 122 -0.185630 5 C s
180 0.163310 7 O s 184 0.157132 7 O s
Vector 17 Occ=2.000000D+00 E=-5.711109D-01
MO Center= -6.6D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.206620 5 C s 72 0.205552 3 C s
35 0.204053 2 C s 151 -0.203685 6 C s
64 -0.199621 3 C s 122 0.199266 5 C s
103 -0.158063 4 C py
Vector 18 Occ=2.000000D+00 E=-5.503868D-01
MO Center= -7.5D-01, -3.5D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247634 4 C s 6 0.211856 1 C s
Vector 19 Occ=2.000000D+00 E=-4.753113D-01
MO Center= -1.1D+00, -5.5D-02, 5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.165614 1 C px
Vector 20 Occ=2.000000D+00 E=-4.245142D-01
MO Center= -6.2D-01, -2.4D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183598 4 C py 130 0.176164 5 C s
103 0.174898 4 C py 72 -0.173586 3 C s
8 0.171141 1 C py 152 0.166263 6 C px
36 -0.159034 2 C px 65 0.155457 3 C px
Vector 21 Occ=2.000000D+00 E=-4.213786D-01
MO Center= -4.5D-01, -2.2D-02, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.189633 4 C s
Vector 22 Occ=2.000000D+00 E=-3.859408D-01
MO Center= -8.3D-01, -3.7D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156308 6 C py
Vector 23 Occ=2.000000D+00 E=-3.803495D-01
MO Center= 2.8D-01, 2.2D-02, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.226732 7 O px 94 0.207015 4 C px
185 -0.184693 7 O px 184 -0.164057 7 O s
14 0.161652 1 C s 7 0.160421 1 C px
177 -0.159640 7 O px
Vector 24 Occ=2.000000D+00 E=-3.590965D-01
MO Center= 3.2D-01, 2.5D-02, 2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.270947 4 C s 96 0.211822 4 C pz
183 0.179988 7 O pz 187 0.166211 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.266300D-01
MO Center= -8.4D-01, -3.6D-02, 5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167281 1 C px 152 -0.156023 6 C px
181 0.156481 7 O px 36 -0.154535 2 C px
65 0.151329 3 C px 123 0.151022 5 C px
Vector 26 Occ=2.000000D+00 E=-3.170353D-01
MO Center= -5.8D-01, -1.7D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.225568 5 C s 72 0.223896 3 C s
103 -0.205795 4 C py 8 0.178007 1 C py
37 -0.153038 2 C py
Vector 27 Occ=2.000000D+00 E=-2.898222D-01
MO Center= -3.2D-01, -1.1D-02, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224848 7 O pz 187 0.212994 7 O pz
9 -0.188087 1 C pz 179 0.155521 7 O pz
38 -0.151367 2 C pz 154 -0.151664 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.232700D-01
MO Center= -7.4D-01, -3.3D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197285 2 C pz 154 -0.196763 6 C pz
67 0.191788 3 C pz 125 -0.191701 5 C pz
129 -0.168547 5 C pz 71 0.167409 3 C pz
42 0.163101 2 C pz 158 -0.162431 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.143618D-01
MO Center= 1.5D+00, 9.3D-02, 2.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.549084 5 C s 72 0.536275 3 C s
186 -0.386615 7 O py 103 -0.382049 4 C py
182 -0.378789 7 O py 178 -0.265663 7 O py
73 0.204116 3 C px 99 0.202256 4 C py
131 -0.182858 5 C px
Vector 30 Occ=2.000000D+00 E=-1.698324D-01
MO Center= 5.8D-03, 8.0D-03, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.472774 4 C s 187 0.242972 7 O pz
183 0.236544 7 O pz 9 0.198330 1 C pz
13 0.193903 1 C pz 43 -0.176611 2 C s
159 -0.174737 6 C s 179 0.164036 7 O pz
67 -0.158895 3 C pz 125 -0.158594 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.598764D-02
MO Center= 2.4D+00, 4.2D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.013875 8 Na s 101 -0.737377 4 C s
43 0.366768 2 C s 159 0.344518 6 C s
209 0.309955 8 Na s 207 -0.203639 8 Na s
188 -0.176560 7 O s 221 -0.164307 8 Na pz
Vector 32 Occ=0.000000D+00 E=-9.681732D-03
MO Center= 2.2D+00, 2.4D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.820256 4 C py 72 1.798954 3 C s
130 -1.714556 5 C s 131 -0.997583 5 C px
73 0.973650 3 C px 43 0.968762 2 C s
159 -0.918001 6 C s 274 0.656674 12 H s
264 -0.645263 11 H s 223 0.468646 8 Na py
Vector 33 Occ=0.000000D+00 E=-6.392200D-03
MO Center= 1.8D+00, 3.6D-02, -2.6D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.534725 8 Na px 219 0.389980 8 Na px
222 0.390959 8 Na px 101 -0.341877 4 C s
264 0.265790 11 H s 274 0.236254 12 H s
159 0.206837 6 C s 209 -0.194896 8 Na s
225 -0.179554 8 Na s 14 -0.164439 1 C s
Vector 34 Occ=0.000000D+00 E= 4.756726D-04
MO Center= 2.7D+00, -4.2D-02, -5.6D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.219589 8 Na s 209 -1.078506 8 Na s
14 -0.732667 1 C s 228 -0.700198 8 Na pz
208 -0.622120 8 Na s 72 0.406046 3 C s
102 0.392826 4 C px 130 0.341173 5 C s
284 0.288241 13 H s 254 0.283456 10 H s
Vector 35 Occ=0.000000D+00 E= 6.130013D-03
MO Center= 1.1D+00, 7.0D-02, 6.0D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.948897 1 C s 72 -1.318572 3 C s
102 -1.302522 4 C px 130 -1.244140 5 C s
15 0.843587 1 C px 225 0.793685 8 Na s
131 0.746064 5 C px 73 0.696371 3 C px
244 0.695734 9 H s 159 -0.669400 6 C s
Vector 36 Occ=0.000000D+00 E= 1.306087D-02
MO Center= 7.7D-01, 9.8D-02, -9.5D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.160933 3 C s 130 -2.130201 5 C s
43 -1.377492 2 C s 159 1.371756 6 C s
227 -1.180639 8 Na py 223 0.782140 8 Na py
103 -0.571717 4 C py 74 -0.555410 3 C py
132 -0.509520 5 C py 161 0.415641 6 C py
Vector 37 Occ=0.000000D+00 E= 1.745097D-02
MO Center= 2.5D+00, 6.3D-02, -1.6D+00, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.943539 4 C s 222 -1.525028 8 Na px
226 1.519323 8 Na px 14 1.467336 1 C s
159 -0.823589 6 C s 43 -0.763360 2 C s
244 -0.637930 9 H s 130 -0.570716 5 C s
72 -0.528027 3 C s 102 -0.435419 4 C px
Vector 38 Occ=0.000000D+00 E= 2.280227D-02
MO Center= 5.7D-01, -3.7D-02, -6.2D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.570067 3 C s 130 -1.422482 5 C s
223 1.298769 8 Na py 103 -1.189534 4 C py
227 -1.139401 8 Na py 131 -0.649903 5 C px
73 0.566058 3 C px 264 -0.516409 11 H s
274 0.514461 12 H s 284 0.463946 13 H s
Vector 39 Occ=0.000000D+00 E= 2.624349D-02
MO Center= 1.1D+00, 3.8D-02, -2.1D+00, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.764938 1 C s 102 -2.694509 4 C px
130 -2.373151 5 C s 72 -2.359954 3 C s
224 2.240313 8 Na pz 45 1.642544 2 C py
161 -1.520903 6 C py 244 -1.371090 9 H s
73 1.315814 3 C px 228 -1.303855 8 Na pz
Vector 40 Occ=0.000000D+00 E= 3.218230D-02
MO Center= -6.7D-01, -1.6D-01, -1.9D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.581892 3 C s 130 -4.513160 5 C s
284 4.112721 13 H s 254 -3.902024 10 H s
161 2.769165 6 C py 45 2.384817 2 C py
159 -2.230694 6 C s 44 -2.194509 2 C px
274 2.093518 12 H s 43 2.075045 2 C s
Vector 41 Occ=0.000000D+00 E= 3.377210D-02
MO Center= -3.0D-01, -2.3D-03, -4.2D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.526830 4 C s 244 4.209718 9 H s
43 -3.809057 2 C s 159 -3.514978 6 C s
15 3.477024 1 C px 132 -2.033814 5 C py
74 1.982468 3 C py 254 1.712315 10 H s
274 -1.617146 12 H s 284 1.471540 13 H s
Vector 42 Occ=0.000000D+00 E= 3.823029D-02
MO Center= -6.0D-01, -2.6D-02, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.667448 4 C s 43 -2.739559 2 C s
159 -2.748175 6 C s 14 2.108574 1 C s
15 2.118340 1 C px 244 1.950396 9 H s
132 -1.312237 5 C py 264 -1.299391 11 H s
74 1.283492 3 C py 274 -1.253248 12 H s
Vector 43 Occ=0.000000D+00 E= 4.363110D-02
MO Center= 9.2D-03, 2.7D-02, 4.8D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.097060 4 C s 14 6.886077 1 C s
15 5.194643 1 C px 274 -4.508013 12 H s
264 -4.351013 11 H s 244 3.859074 9 H s
43 -2.991620 2 C s 74 2.997851 3 C py
159 -2.986338 6 C s 102 -2.926957 4 C px
Vector 44 Occ=0.000000D+00 E= 5.515814D-02
MO Center= -8.5D-02, -5.8D-03, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.105002 2 C s 159 -12.082962 6 C s
72 -8.916156 3 C s 130 8.744913 5 C s
274 8.188021 12 H s 264 -8.040899 11 H s
74 7.439147 3 C py 132 6.998492 5 C py
161 -6.390877 6 C py 45 -5.916435 2 C py
Vector 45 Occ=0.000000D+00 E= 6.282791D-02
MO Center= 1.0D+00, 4.9D-02, -1.9D+00, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.219666 9 H s 254 -3.520185 10 H s
15 3.380585 1 C px 284 -3.364419 13 H s
209 2.711658 8 Na s 130 -2.655625 5 C s
72 -2.364780 3 C s 45 2.255069 2 C py
264 2.243209 11 H s 161 -2.155987 6 C py
Vector 46 Occ=0.000000D+00 E= 7.030536D-02
MO Center= -3.8D-01, -2.8D-02, -5.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.347697 10 H s 284 -4.237761 13 H s
244 4.169472 9 H s 264 3.842006 11 H s
274 3.828912 12 H s 161 -3.039581 6 C py
45 2.998489 2 C py 101 2.998877 4 C s
209 -3.011058 8 Na s 15 2.857429 1 C px
Vector 47 Occ=0.000000D+00 E= 7.914711D-02
MO Center= 1.6D+00, 9.9D-02, -2.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.068260 4 C s 14 9.825131 1 C s
72 -5.421648 3 C s 130 -5.137975 5 C s
43 -4.817036 2 C s 159 -4.477648 6 C s
102 -3.083823 4 C px 15 2.962696 1 C px
161 -2.838719 6 C py 222 -2.704740 8 Na px
Vector 48 Occ=0.000000D+00 E= 7.989092D-02
MO Center= 2.3D+00, -2.6D-02, -2.4D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.821516 6 C s 223 2.653888 8 Na py
14 -1.768934 1 C s 72 1.757395 3 C s
220 -1.573195 8 Na py 43 -1.551607 2 C s
73 -1.457146 3 C px 101 -1.444618 4 C s
103 1.311205 4 C py 227 -1.281866 8 Na py
Vector 49 Occ=0.000000D+00 E= 9.116862D-02
MO Center= 5.6D-01, 9.5D-03, 8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.006916 1 C s 72 -5.826821 3 C s
102 -5.291951 4 C px 130 -4.782113 5 C s
131 3.293739 5 C px 73 2.916194 3 C px
104 2.629040 4 C pz 45 2.457185 2 C py
161 -2.458617 6 C py 15 2.233128 1 C px
Vector 50 Occ=0.000000D+00 E= 9.942064D-02
MO Center= 1.6D+00, 6.4D-02, -1.0D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.052377 4 C s 14 5.188595 1 C s
159 -4.861041 6 C s 43 -4.652522 2 C s
130 -2.928062 5 C s 208 -2.239465 8 Na s
221 -2.197950 8 Na pz 15 2.173834 1 C px
224 2.081509 8 Na pz 72 -2.061488 3 C s
Vector 51 Occ=0.000000D+00 E= 1.004434D-01
MO Center= -3.1D-01, 4.1D-02, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.934824 5 C s 72 11.647099 3 C s
103 -10.294231 4 C py 73 5.033333 3 C px
131 -4.345203 5 C px 132 -2.948429 5 C py
43 2.918908 2 C s 74 -2.615281 3 C py
159 -2.440356 6 C s 44 1.799502 2 C px
Vector 52 Occ=0.000000D+00 E= 1.053886D-01
MO Center= -2.0D-01, -8.2D-02, -9.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.476069 8 Na s 14 -2.627709 1 C s
101 2.591151 4 C s 159 -2.413452 6 C s
264 -2.085235 11 H s 274 -2.076973 12 H s
284 1.747527 13 H s 43 -1.721198 2 C s
254 1.721645 10 H s 72 1.524984 3 C s
Vector 53 Occ=0.000000D+00 E= 1.157246D-01
MO Center= 3.7D-01, 5.3D-04, 6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.098617 1 C s 101 22.345174 4 C s
72 -12.893466 3 C s 130 -11.869960 5 C s
102 -10.401748 4 C px 159 -9.704795 6 C s
43 -9.300013 2 C s 15 8.177920 1 C px
161 -5.874083 6 C py 45 5.719087 2 C py
Vector 54 Occ=0.000000D+00 E= 1.254884D-01
MO Center= -1.2D+00, -2.9D-02, 6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.650786 6 C s 43 9.774323 2 C s
103 -8.885429 4 C py 44 6.276828 2 C px
160 -6.233353 6 C px 73 5.969788 3 C px
131 -5.928323 5 C px 284 -3.239025 13 H s
254 2.972647 10 H s 264 -2.450512 11 H s
Vector 55 Occ=0.000000D+00 E= 1.358616D-01
MO Center= -2.3D+00, -1.7D-01, 6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.935209 4 C s 43 -19.580909 2 C s
159 -18.573047 6 C s 15 11.498363 1 C px
244 9.863987 9 H s 132 -8.709508 5 C py
14 7.581935 1 C s 130 -7.088004 5 C s
74 6.998766 3 C py 73 -5.556063 3 C px
Vector 56 Occ=0.000000D+00 E= 1.392924D-01
MO Center= -1.2D+00, -2.3D-02, 6.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -45.708788 5 C s 72 45.234891 3 C s
103 -20.807154 4 C py 159 17.340701 6 C s
43 -16.936503 2 C s 161 11.794478 6 C py
45 11.700782 2 C py 132 -10.865465 5 C py
74 -10.663565 3 C py 254 -8.297058 10 H s
Vector 57 Occ=0.000000D+00 E= 1.453770D-01
MO Center= -7.1D-01, -1.5D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -14.098418 5 C s 72 13.397031 3 C s
43 -11.518256 2 C s 159 11.320778 6 C s
103 -8.804364 4 C py 16 7.610167 1 C py
74 -6.833044 3 C py 132 -6.838935 5 C py
274 -4.994261 12 H s 44 4.949211 2 C px
Vector 58 Occ=0.000000D+00 E= 1.471262D-01
MO Center= -7.1D-01, -1.8D-03, -1.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.656949 1 C px 101 -6.448389 4 C s
131 5.637189 5 C px 244 5.160463 9 H s
104 4.703504 4 C pz 264 -4.600085 11 H s
274 -4.546101 12 H s 73 4.427741 3 C px
74 3.576040 3 C py 133 -3.547026 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.506958D-01
MO Center= -3.2D-01, 4.8D-02, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.840790 1 C s 101 13.260189 4 C s
15 5.589364 1 C px 45 5.524461 2 C py
274 -5.511572 12 H s 130 -5.193926 5 C s
264 -5.172349 11 H s 161 -4.893865 6 C py
254 -4.698367 10 H s 72 -4.614262 3 C s
Vector 60 Occ=0.000000D+00 E= 1.545922D-01
MO Center= -9.8D-01, -7.9D-02, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.896970 1 C s 101 18.640580 4 C s
130 -12.297719 5 C s 43 -11.936196 2 C s
72 -7.121897 3 C s 15 6.464396 1 C px
45 5.554036 2 C py 102 -4.993868 4 C px
159 -4.291738 6 C s 17 -4.051545 1 C pz
Vector 61 Occ=0.000000D+00 E= 1.556435D-01
MO Center= 4.5D-01, -5.5D-02, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -40.348518 6 C s 43 38.038414 2 C s
72 -30.558916 3 C s 130 28.264674 5 C s
74 15.352284 3 C py 132 14.415386 5 C py
161 -14.309674 6 C py 45 -12.805977 2 C py
274 11.194815 12 H s 264 -11.025135 11 H s
Vector 62 Occ=0.000000D+00 E= 1.586531D-01
MO Center= -3.9D-01, 2.6D-02, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.301974 4 C py 73 -9.770899 3 C px
131 9.521544 5 C px 72 -7.249443 3 C s
130 6.790608 5 C s 16 -5.994684 1 C py
44 -4.759505 2 C px 160 4.653154 6 C px
75 3.622913 3 C pz 133 -3.042627 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.619798D-01
MO Center= -6.8D-01, 4.4D-02, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.015545 1 C s 15 9.988779 1 C px
72 -6.995624 3 C s 101 6.867879 4 C s
102 -5.405012 4 C px 131 5.151562 5 C px
73 5.102668 3 C px 244 5.053564 9 H s
104 -4.102844 4 C pz 161 -3.858996 6 C py
Vector 64 Occ=0.000000D+00 E= 1.751568D-01
MO Center= 3.7D-01, 4.2D-02, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.113378 4 C s 102 6.447476 4 C px
159 -6.032334 6 C s 131 -4.722567 5 C px
45 -3.901973 2 C py 132 -3.473582 5 C py
104 -3.437991 4 C pz 72 3.390599 3 C s
74 3.312206 3 C py 161 3.293799 6 C py
Vector 65 Occ=0.000000D+00 E= 1.770834D-01
MO Center= -1.5D-01, 8.8D-02, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 21.629513 4 C py 73 -14.274330 3 C px
131 14.029925 5 C px 43 -12.746789 2 C s
159 11.376733 6 C s 72 -11.009564 3 C s
130 8.987861 5 C s 264 6.496686 11 H s
274 -6.259526 12 H s 44 -6.178505 2 C px
Vector 66 Occ=0.000000D+00 E= 1.799715D-01
MO Center= 3.0D-01, -8.3D-02, -8.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.473908 1 C s 130 -16.410125 5 C s
72 -16.300962 3 C s 101 -10.698518 4 C s
44 6.864017 2 C px 160 6.797178 6 C px
45 6.643490 2 C py 161 -6.501452 6 C py
43 5.634506 2 C s 73 4.812653 3 C px
Vector 67 Occ=0.000000D+00 E= 1.867751D-01
MO Center= -1.3D+00, -7.2D-02, 6.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.326045 4 C s 15 9.518415 1 C px
244 8.491580 9 H s 254 -8.255624 10 H s
284 -8.226242 13 H s 161 -7.482099 6 C py
45 7.132199 2 C py 274 6.411169 12 H s
264 6.299537 11 H s 44 -5.594531 2 C px
Vector 68 Occ=0.000000D+00 E= 1.957299D-01
MO Center= -6.2D-01, -2.9D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.109229 5 C s 72 -38.253468 3 C s
103 25.850630 4 C py 132 15.335193 5 C py
74 14.582842 3 C py 73 -14.428524 3 C px
43 -13.308221 2 C s 159 12.272390 6 C s
131 10.910407 5 C px 16 9.530941 1 C py
Vector 69 Occ=0.000000D+00 E= 2.000693D-01
MO Center= -1.0D-01, -6.0D-02, -4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.230938 1 C s 72 -29.768286 3 C s
130 -23.761111 5 C s 160 17.145635 6 C px
131 15.659679 5 C px 44 14.617459 2 C px
45 11.898986 2 C py 73 11.539024 3 C px
159 11.392911 6 C s 161 -11.125277 6 C py
Vector 70 Occ=0.000000D+00 E= 2.183738D-01
MO Center= 4.8D-02, 7.3D-02, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.393519 2 C s 159 -65.686235 6 C s
103 -49.023049 4 C py 73 36.012736 3 C px
131 -29.224368 5 C px 130 -20.853754 5 C s
72 17.363965 3 C s 44 11.724378 2 C px
132 -11.737896 5 C py 74 -11.405032 3 C py
Vector 71 Occ=0.000000D+00 E= 2.213333D-01
MO Center= -6.0D-01, -6.1D-02, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.866493 4 C s 159 -27.422328 6 C s
131 -13.006256 5 C px 43 -10.788916 2 C s
132 -9.383996 5 C py 160 -9.065038 6 C px
103 -6.514242 4 C py 44 -6.196534 2 C px
73 -5.474377 3 C px 162 5.429650 6 C pz
Vector 72 Occ=0.000000D+00 E= 2.336115D-01
MO Center= -4.7D-01, -2.0D-02, 6.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 71.777081 1 C s 101 72.008576 4 C s
72 -39.262635 3 C s 159 -37.780723 6 C s
43 -34.009045 2 C s 130 -33.914352 5 C s
15 18.162540 1 C px 102 -17.008454 4 C px
161 -10.096945 6 C py 74 9.997549 3 C py
Vector 73 Occ=0.000000D+00 E= 2.399031D-01
MO Center= -7.0D-02, -1.0D-02, 2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 54.161511 4 C s 159 -25.408095 6 C s
43 -22.060352 2 C s 14 -17.766517 1 C s
72 15.573238 3 C s 44 -14.227847 2 C px
73 -14.170348 3 C px 131 -13.923159 5 C px
160 -13.708946 6 C px 132 -12.201675 5 C py
Vector 74 Occ=0.000000D+00 E= 2.595852D-01
MO Center= 1.3D+00, 5.4D-02, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -66.099130 5 C s 72 62.110891 3 C s
43 -34.686481 2 C s 159 33.245429 6 C s
103 -24.467238 4 C py 132 -14.225227 5 C py
74 -13.402914 3 C py 45 9.383005 2 C py
161 8.413712 6 C py 44 -4.881154 2 C px
Vector 75 Occ=0.000000D+00 E= 2.626529D-01
MO Center= -1.1D+00, 3.1D-02, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 82.662850 1 C py 160 -76.655783 6 C px
44 74.187058 2 C px 73 74.166601 3 C px
103 -68.418975 4 C py 131 -65.669751 5 C px
72 -48.393691 3 C s 45 44.270317 2 C py
130 44.328396 5 C s 132 -35.866951 5 C py
Vector 76 Occ=0.000000D+00 E= 2.640307D-01
MO Center= 4.9D-01, -4.2D-02, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.120191 1 C s 131 25.288741 5 C px
130 -18.627782 5 C s 160 18.019319 6 C px
161 -14.996941 6 C py 16 -12.303045 1 C py
103 12.040358 4 C py 102 -11.881354 4 C px
159 11.327145 6 C s 72 -9.630084 3 C s
Vector 77 Occ=0.000000D+00 E= 2.730029D-01
MO Center= 1.9D+00, 8.6D-02, -1.7D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 52.030896 4 C s 159 -29.737098 6 C s
43 -22.537238 2 C s 73 -14.570526 3 C px
44 -11.428418 2 C px 74 10.070598 3 C py
131 -8.358554 5 C px 102 -6.927863 4 C px
160 -6.912734 6 C px 75 5.699428 3 C pz
Vector 78 Occ=0.000000D+00 E= 2.852834D-01
MO Center= 5.0D-01, -1.7D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 67.874295 4 C py 16 -58.370419 1 C py
73 -53.040431 3 C px 131 52.589472 5 C px
160 50.757935 6 C px 132 44.040541 5 C py
44 -43.106049 2 C px 45 -38.608857 2 C py
74 34.536448 3 C py 161 -34.654847 6 C py
Vector 79 Occ=0.000000D+00 E= 2.872400D-01
MO Center= 8.5D-01, 1.9D-02, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.122209 4 C s 159 -24.524369 6 C s
43 -21.000721 2 C s 44 -10.336913 2 C px
74 10.081719 3 C py 73 -9.360845 3 C px
102 -8.847932 4 C px 15 8.622335 1 C px
160 -8.033246 6 C px 132 -7.060780 5 C py
Vector 80 Occ=0.000000D+00 E= 3.021274D-01
MO Center= -4.5D-01, 7.1D-02, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.623951 6 C s 43 -21.538611 2 C s
16 20.177298 1 C py 44 16.964971 2 C px
74 -14.406341 3 C py 14 13.809100 1 C s
72 -11.117517 3 C s 45 10.239087 2 C py
160 -8.569538 6 C px 264 8.160614 11 H s
Vector 81 Occ=0.000000D+00 E= 3.026485D-01
MO Center= -1.9D-01, -8.8D-02, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.930600 2 C s 14 18.109873 1 C s
159 -13.754853 6 C s 130 -13.236492 5 C s
160 12.334092 6 C px 16 -11.389318 1 C py
132 11.137958 5 C py 73 9.356327 3 C px
274 7.414424 12 H s 161 -6.687794 6 C py
Vector 82 Occ=0.000000D+00 E= 3.103452D-01
MO Center= -8.7D-01, -2.2D-02, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.304554 4 C s 14 13.578906 1 C s
43 -11.140730 2 C s 159 -11.051319 6 C s
15 10.786839 1 C px 72 -8.171837 3 C s
97 -7.694018 4 C s 244 7.084283 9 H s
161 -6.086346 6 C py 130 -5.933882 5 C s
Vector 83 Occ=0.000000D+00 E= 3.177822D-01
MO Center= -1.3D-01, -4.0D-02, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 8.355672 2 C py 74 -8.240376 3 C py
161 -7.390577 6 C py 274 6.612330 12 H s
264 6.519644 11 H s 130 -6.401368 5 C s
284 -6.237836 13 H s 132 6.004689 5 C py
254 -5.923989 10 H s 15 4.800163 1 C px
Vector 84 Occ=0.000000D+00 E= 3.279371D-01
MO Center= -1.7D+00, -5.3D-02, 6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.297032 2 C s 159 -43.062940 6 C s
72 -41.072597 3 C s 130 41.257937 5 C s
44 18.629117 2 C px 160 -16.586500 6 C px
131 -16.225192 5 C px 161 -15.436881 6 C py
73 15.075814 3 C px 45 -13.598765 2 C py
Vector 85 Occ=0.000000D+00 E= 3.403242D-01
MO Center= 7.5D-02, 1.1D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.000325 1 C px 101 10.430938 4 C s
244 7.488242 9 H s 160 -5.976904 6 C px
44 -4.872460 2 C px 159 -4.847231 6 C s
243 4.439620 9 H s 43 -2.979002 2 C s
284 -2.826289 13 H s 17 -2.582857 1 C pz
Vector 86 Occ=0.000000D+00 E= 3.535951D-01
MO Center= 7.8D-01, 4.2D-02, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.542162 1 C s 72 -34.408885 3 C s
130 -32.111080 5 C s 101 18.611594 4 C s
15 17.936118 1 C px 102 -17.375376 4 C px
131 15.493121 5 C px 45 15.259277 2 C py
161 -14.555420 6 C py 73 14.284630 3 C px
Vector 87 Occ=0.000000D+00 E= 3.611081D-01
MO Center= 1.5D+00, 9.7D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 35.247219 4 C py 130 29.633811 5 C s
72 -25.148007 3 C s 73 -20.401121 3 C px
131 18.108454 5 C px 159 15.116995 6 C s
43 -13.596777 2 C s 44 -6.497130 2 C px
160 6.026965 6 C px 68 -5.319476 3 C s
Vector 88 Occ=0.000000D+00 E= 3.761117D-01
MO Center= 7.4D-01, 3.1D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.770553 4 C s 14 21.994339 1 C s
43 -14.380992 2 C s 15 14.217066 1 C px
159 -12.838294 6 C s 130 -9.818017 5 C s
72 -9.369434 3 C s 132 -7.756434 5 C py
244 6.898177 9 H s 74 6.810522 3 C py
Vector 89 Occ=0.000000D+00 E= 3.832166D-01
MO Center= -7.7D-01, -1.3D-02, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -44.289027 5 C s 72 44.066863 3 C s
159 25.988130 6 C s 43 -25.203745 2 C s
74 -24.323381 3 C py 132 -24.182540 5 C py
103 -19.113166 4 C py 45 17.720770 2 C py
161 17.334787 6 C py 264 9.417163 11 H s
Vector 90 Occ=0.000000D+00 E= 3.943859D-01
MO Center= 1.9D+00, 7.9D-02, -1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.249690 4 C s 14 6.555740 1 C s
159 -4.925407 6 C s 130 -4.793384 5 C s
188 -4.675144 7 O s 72 -4.185728 3 C s
43 -3.874470 2 C s 208 -3.582020 8 Na s
240 3.479465 8 Na dzz 235 3.255335 8 Na dxx
Vector 91 Occ=0.000000D+00 E= 4.067106D-01
MO Center= 3.0D-01, 8.8D-03, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.452265 3 C s 130 -12.277850 5 C s
103 -11.967802 4 C py 43 10.728460 2 C s
159 -9.869443 6 C s 161 -6.316066 6 C py
45 -6.132032 2 C py 73 4.603953 3 C px
132 -4.182047 5 C py 254 4.107681 10 H s
Vector 92 Occ=0.000000D+00 E= 4.223385D-01
MO Center= 8.3D-01, 2.4D-02, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.708814 4 C s 14 31.159087 1 C s
159 -20.051443 6 C s 43 -19.625162 2 C s
130 -13.881517 5 C s 72 -12.332753 3 C s
188 -10.881166 7 O s 161 -7.878112 6 C py
45 7.111708 2 C py 15 6.550864 1 C px
Vector 93 Occ=0.000000D+00 E= 4.330031D-01
MO Center= 1.6D+00, 6.7D-02, -8.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.761934 3 C s 130 -35.011902 5 C s
160 11.224650 6 C px 159 11.117967 6 C s
44 -10.812987 2 C px 16 -10.510509 1 C py
43 -9.964824 2 C s 131 8.680238 5 C px
73 -7.946972 3 C px 103 -7.055150 4 C py
Vector 94 Occ=0.000000D+00 E= 4.475514D-01
MO Center= -7.3D-01, -3.7D-02, 4.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.433060 1 C s 14 5.869037 1 C s
73 4.240473 3 C px 130 -3.974090 5 C s
131 3.948205 5 C px 102 -3.885605 4 C px
39 3.508114 2 C s 101 -3.463646 4 C s
155 3.464207 6 C s 126 3.418005 5 C s
Vector 95 Occ=0.000000D+00 E= 4.500398D-01
MO Center= -2.2D-01, 2.3D-02, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.517350 1 C s 101 32.689926 4 C s
102 -15.422794 4 C px 72 -14.964548 3 C s
130 -14.241972 5 C s 159 -11.704449 6 C s
43 -11.143664 2 C s 45 10.154186 2 C py
161 -10.068865 6 C py 15 9.184464 1 C px
Vector 96 Occ=0.000000D+00 E= 4.616319D-01
MO Center= 1.3D+00, 8.4D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.005441 4 C s 43 -14.959987 2 C s
159 -14.720609 6 C s 73 -9.823058 3 C px
97 -7.775517 4 C s 44 -7.667556 2 C px
131 -7.461646 5 C px 160 -6.739406 6 C px
15 6.626265 1 C px 74 5.525127 3 C py
Vector 97 Occ=0.000000D+00 E= 4.738809D-01
MO Center= -7.0D-01, -7.4D-02, 3.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.294106 3 C s 126 5.606739 5 C s
130 -5.430745 5 C s 68 -5.226202 3 C s
39 -5.050064 2 C s 155 4.800843 6 C s
159 -4.258875 6 C s 43 3.366349 2 C s
131 -2.227709 5 C px 122 -2.160693 5 C s
Vector 98 Occ=0.000000D+00 E= 4.879580D-01
MO Center= -8.3D-01, -5.2D-02, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.220486 4 C s 159 -12.210517 6 C s
43 -12.050133 2 C s 97 -8.457353 4 C s
102 -5.530831 4 C px 15 5.476887 1 C px
126 -4.915273 5 C s 68 -4.832843 3 C s
160 -4.255944 6 C px 10 4.094449 1 C s
Vector 99 Occ=0.000000D+00 E= 5.125668D-01
MO Center= -1.1D+00, 3.6D-02, 5.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 18.984175 4 C py 130 16.027364 5 C s
72 -15.630979 3 C s 132 10.158783 5 C py
73 -9.960464 3 C px 131 9.270064 5 C px
74 9.195300 3 C py 159 6.324269 6 C s
45 -6.033605 2 C py 43 -5.875962 2 C s
center of mass
--------------
x = 0.32287841 y = 0.00807887 z = -0.12728763
moments of inertia (a.u.)
------------------
747.870252859847 -29.970310082144 536.977740906377
-29.970310082144 1485.808912435317 19.472871036304
536.977740906377 19.472871036304 1366.682189409177
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 1.390827 -4.737701 -4.737701 10.866229
1 0 1 0 -0.021653 -0.072097 -0.072097 0.122541
1 0 0 1 -3.260992 -0.351736 -0.351736 -2.557520
2 2 0 0 -30.652396 -293.623993 -293.623993 556.595590
2 1 1 0 -0.280431 -7.541382 -7.541382 14.802333
2 1 0 1 -14.000354 129.671837 129.671837 -273.344028
2 0 2 0 -33.950594 -111.824188 -111.824188 189.697782
2 0 1 1 -0.373735 4.921562 4.921562 -10.216858
2 0 0 2 -23.051705 -118.639589 -118.639589 214.227473
Line search:
step= 1.00 grad=-8.2D-05 hess=-1.4D-05 energy= -469.300278 mode=negative
new step= 2.00 predicted energy= -469.300403
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.15360497 -0.11367381 0.79969353
2 C 6.0000 -1.52478583 1.12091661 0.65304089
3 C 6.0000 -0.16584656 1.20678471 0.38266890
4 C 6.0000 0.63942932 0.04712585 0.22404925
5 C 6.0000 -0.02709406 -1.19719584 0.38671823
6 C 6.0000 -1.38741487 -1.26800070 0.65700803
7 O 8.0000 1.92125101 0.11868517 -0.06742009
8 Na 11.0000 2.28330697 0.05830466 -2.06482702
9 H 1.0000 -3.21167975 -0.17429710 1.01414343
10 H 1.0000 -2.09125818 2.03703077 0.76493428
11 H 1.0000 0.31226206 2.17325323 0.27458460
12 H 1.0000 0.55966434 -2.10295598 0.28560595
13 H 1.0000 -1.84440513 -2.24294274 0.77269885
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 341.9810452819
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
12.2738953488 0.1070751116 -2.8750629280
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.46706E-07
Largest S eigenvalue : 8.46706E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.47D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 12301.8
Time prior to 1st pass: 12301.8
Grid integrated density: 60.000078172437
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.2998788690 -8.11D+02 9.90D-04 2.34D-03 12368.5
Grid integrated density: 60.000078382956
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -469.3003846437 -5.06D-04 1.55D-04 1.54D-04 12435.2
Grid integrated density: 60.000078382376
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -469.3003843951 2.49D-07 6.74D-05 2.15D-04 12501.8
Grid integrated density: 60.000078378414
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -469.3004080193 -2.36D-05 1.67D-05 1.29D-05 12568.5
Grid integrated density: 60.000078384114
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -469.3004095306 -1.51D-06 5.81D-06 1.27D-06 12635.2
Grid integrated density: 60.000078380256
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -469.3004096936 -1.63D-07 2.76D-06 1.71D-07 12701.9
Total DFT energy = -469.300409693590
One electron energy = -1324.285498235240
Coulomb energy = 570.623003131449
Exchange-Corr. energy = -57.618959871702
Nuclear repulsion energy = 341.981045281903
Numeric. integr. density = 60.000078380256
Total iterative time = 400.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247895D+00
MO Center= 2.3D+00, 5.8D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658581 8 Na s 207 0.455395 8 Na s
205 -0.276340 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185021D+00
MO Center= 2.3D+00, 5.8D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.630335 8 Na px 210 0.470591 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.184664D+00
MO Center= 2.3D+00, 5.8D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633295 8 Na py 211 0.472723 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182390D+00
MO Center= 2.3D+00, 5.9D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.626782 8 Na pz 212 0.469607 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.409414D-01
MO Center= 1.5D+00, 9.4D-02, -3.4D-03, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467515 7 O s 184 0.373497 7 O s
93 0.191699 4 C s 97 0.166249 4 C s
176 -0.162073 7 O s
Vector 14 Occ=2.000000D+00 E=-8.055629D-01
MO Center= -9.7D-01, -4.7D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.236630 2 C s 151 0.236980 6 C s
6 0.233239 1 C s 64 0.177446 3 C s
122 0.177776 5 C s
Vector 15 Occ=2.000000D+00 E=-7.094684D-01
MO Center= -7.9D-01, -3.5D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256197 2 C s 151 -0.256021 6 C s
64 0.244357 3 C s 122 -0.243744 5 C s
Vector 16 Occ=2.000000D+00 E=-6.830515D-01
MO Center= -7.4D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293802 1 C s 93 -0.233675 4 C s
64 -0.185667 3 C s 122 -0.185980 5 C s
180 0.163352 7 O s 184 0.155457 7 O s
Vector 17 Occ=2.000000D+00 E=-5.696362D-01
MO Center= -6.7D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.204323 2 C s 151 -0.203766 6 C s
130 -0.201262 5 C s 64 -0.200169 3 C s
72 0.200085 3 C s 122 0.199970 5 C s
103 -0.155249 4 C py
Vector 18 Occ=2.000000D+00 E=-5.491908D-01
MO Center= -7.6D-01, -3.5D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247960 4 C s 6 0.212315 1 C s
Vector 19 Occ=2.000000D+00 E=-4.741299D-01
MO Center= -1.1D+00, -5.5D-02, 5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.164685 1 C px
Vector 20 Occ=2.000000D+00 E=-4.230219D-01
MO Center= -6.2D-01, -2.2D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183819 4 C py 8 0.171438 1 C py
103 0.171097 4 C py 130 0.168134 5 C s
72 -0.165027 3 C s 152 0.165357 6 C px
36 -0.158588 2 C px 65 0.154786 3 C px
Vector 21 Occ=2.000000D+00 E=-4.204538D-01
MO Center= -4.4D-01, -2.2D-02, 4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.187122 4 C s
Vector 22 Occ=2.000000D+00 E=-3.846071D-01
MO Center= -8.4D-01, -3.7D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156250 6 C py
Vector 23 Occ=2.000000D+00 E=-3.800475D-01
MO Center= 2.6D-01, 2.1D-02, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.225797 7 O px 94 0.207133 4 C px
185 -0.186449 7 O px 7 0.159015 1 C px
177 -0.158849 7 O px 184 -0.157092 7 O s
14 0.152833 1 C s
Vector 24 Occ=2.000000D+00 E=-3.571377D-01
MO Center= 3.1D-01, 2.5D-02, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.262964 4 C s 96 0.210787 4 C pz
183 0.180746 7 O pz 187 0.167715 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.254130D-01
MO Center= -8.8D-01, -3.8D-02, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.168511 1 C px 152 -0.155999 6 C px
36 -0.154581 2 C px 181 0.153245 7 O px
65 0.151603 3 C px 123 0.151226 5 C px
Vector 26 Occ=2.000000D+00 E=-3.158092D-01
MO Center= -5.9D-01, -1.6D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.222241 5 C s 72 0.219526 3 C s
103 -0.210725 4 C py 8 0.177951 1 C py
37 -0.152918 2 C py
Vector 27 Occ=2.000000D+00 E=-2.884648D-01
MO Center= -3.1D-01, -9.9D-03, 4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225833 7 O pz 187 0.214075 7 O pz
9 -0.187285 1 C pz 179 0.156195 7 O pz
38 -0.150637 2 C pz 154 -0.150907 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.215920D-01
MO Center= -7.5D-01, -3.2D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196991 2 C pz 154 -0.196525 6 C pz
67 0.190872 3 C pz 125 -0.190719 5 C pz
129 -0.167294 5 C pz 71 0.166110 3 C pz
42 0.163285 2 C pz 158 -0.162687 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.144586D-01
MO Center= 1.5D+00, 9.2D-02, 1.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.530831 5 C s 72 0.514404 3 C s
186 -0.385985 7 O py 103 -0.377967 4 C py
182 -0.377899 7 O py 178 -0.265055 7 O py
73 0.206913 3 C px 99 0.203482 4 C py
131 -0.185132 5 C px
Vector 30 Occ=2.000000D+00 E=-1.687197D-01
MO Center= -9.7D-03, 7.9D-03, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.438271 4 C s 187 0.240288 7 O pz
183 0.234736 7 O pz 9 0.198137 1 C pz
13 0.193596 1 C pz 43 -0.162682 2 C s
159 -0.163136 6 C s 179 0.162723 7 O pz
67 -0.158628 3 C pz 125 -0.158410 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.680319D-02
MO Center= 2.6D+00, 3.9D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.005101 8 Na s 101 -0.689269 4 C s
43 0.345086 2 C s 159 0.324483 6 C s
209 0.304495 8 Na s 207 -0.203409 8 Na s
188 -0.187892 7 O s 221 -0.171927 8 Na pz
14 -0.165978 1 C s
Vector 32 Occ=0.000000D+00 E=-9.778712D-03
MO Center= 2.3D+00, 2.0D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.933242 4 C py 72 1.868451 3 C s
130 -1.774503 5 C s 131 -1.060180 5 C px
43 1.034076 2 C s 73 1.038281 3 C px
159 -0.977713 6 C s 274 0.673151 12 H s
264 -0.662971 11 H s 223 0.474103 8 Na py
Vector 33 Occ=0.000000D+00 E=-6.625178D-03
MO Center= 2.1D+00, 3.9D-02, -2.6D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.527867 8 Na px 219 0.401186 8 Na px
222 0.384609 8 Na px 264 0.232723 11 H s
101 -0.198015 4 C s 274 0.195406 12 H s
209 -0.186685 8 Na s
Vector 34 Occ=0.000000D+00 E= 2.381955D-04
MO Center= 3.0D+00, -4.5D-02, -5.6D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.175600 8 Na s 209 -1.054641 8 Na s
14 -0.895834 1 C s 228 -0.706676 8 Na pz
208 -0.640759 8 Na s 102 0.510140 4 C px
72 0.482659 3 C s 130 0.409563 5 C s
161 0.309096 6 C py 284 0.300490 13 H s
Vector 35 Occ=0.000000D+00 E= 6.027126D-03
MO Center= 1.1D+00, 8.1D-02, 6.2D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.036514 1 C s 72 -1.359160 3 C s
102 -1.337349 4 C px 130 -1.260329 5 C s
225 0.865579 8 Na s 15 0.838824 1 C px
131 0.771010 5 C px 73 0.719445 3 C px
244 0.674827 9 H s 159 -0.653810 6 C s
Vector 36 Occ=0.000000D+00 E= 1.400882D-02
MO Center= 1.1D+00, 1.0D-01, -1.2D+00, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.299166 3 C s 130 -2.256726 5 C s
43 -1.290909 2 C s 159 1.291980 6 C s
227 -1.284910 8 Na py 223 0.906746 8 Na py
103 -0.719805 4 C py 74 -0.545577 3 C py
132 -0.504392 5 C py 161 0.405259 6 C py
Vector 37 Occ=0.000000D+00 E= 1.725532D-02
MO Center= 2.5D+00, 5.4D-02, -1.6D+00, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.776721 4 C s 226 1.536050 8 Na px
222 -1.528336 8 Na px 14 1.188983 1 C s
159 -0.769192 6 C s 43 -0.734136 2 C s
244 -0.568410 9 H s 130 -0.504656 5 C s
209 0.413369 8 Na s 72 -0.389149 3 C s
Vector 38 Occ=0.000000D+00 E= 2.325211D-02
MO Center= 3.6D-01, -4.7D-02, -4.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.285788 3 C s 223 1.186895 8 Na py
130 -1.077541 5 C s 227 -1.021324 8 Na py
103 -0.987836 4 C py 131 -0.603717 5 C px
159 -0.569452 6 C s 274 0.536492 12 H s
264 -0.528908 11 H s 73 0.475935 3 C px
Vector 39 Occ=0.000000D+00 E= 2.572989D-02
MO Center= 1.2D+00, 4.4D-02, -2.1D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.748161 1 C s 102 -2.678644 4 C px
72 -2.339005 3 C s 130 -2.342422 5 C s
224 2.209147 8 Na pz 45 1.627960 2 C py
161 -1.511159 6 C py 228 -1.337463 8 Na pz
73 1.321833 3 C px 131 1.283966 5 C px
Vector 40 Occ=0.000000D+00 E= 3.250103D-02
MO Center= -6.3D-01, -1.8D-01, -1.6D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.521537 3 C s 130 -4.464225 5 C s
284 4.049871 13 H s 254 -3.791628 10 H s
161 2.706385 6 C py 159 -2.429302 6 C s
45 2.301707 2 C py 43 2.205842 2 C s
264 -2.199098 11 H s 274 2.208510 12 H s
Vector 41 Occ=0.000000D+00 E= 3.393615D-02
MO Center= -2.7D-01, 1.3D-02, -4.1D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.677775 4 C s 244 4.185541 9 H s
43 -3.937024 2 C s 159 -3.551042 6 C s
15 3.426856 1 C px 132 -2.027739 5 C py
74 1.953907 3 C py 254 1.801889 10 H s
274 -1.591718 12 H s 284 1.478333 13 H s
Vector 42 Occ=0.000000D+00 E= 3.966329D-02
MO Center= -6.5D-01, -2.5D-02, -5.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.890795 4 C s 159 -2.748203 6 C s
43 -2.706510 2 C s 15 2.163170 1 C px
14 2.128465 1 C s 244 1.974036 9 H s
264 -1.442172 11 H s 132 -1.389122 5 C py
274 -1.389893 12 H s 74 1.352587 3 C py
Vector 43 Occ=0.000000D+00 E= 4.411422D-02
MO Center= 2.5D-02, 2.9D-02, 5.0D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.979367 4 C s 14 6.834415 1 C s
15 5.200887 1 C px 274 -4.571782 12 H s
264 -4.377450 11 H s 244 3.880671 9 H s
74 3.040227 3 C py 43 -3.009677 2 C s
132 -2.996263 5 C py 159 -3.004499 6 C s
Vector 44 Occ=0.000000D+00 E= 5.560252D-02
MO Center= -1.5D-01, -6.4D-03, 2.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.953005 2 C s 159 -11.926524 6 C s
72 -8.910964 3 C s 130 8.710973 5 C s
274 8.170917 12 H s 264 -8.009255 11 H s
74 7.445319 3 C py 132 7.014195 5 C py
161 -6.477443 6 C py 45 -5.967222 2 C py
Vector 45 Occ=0.000000D+00 E= 6.280438D-02
MO Center= 1.1D+00, 5.6D-02, -1.8D+00, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.255667 9 H s 254 -3.559218 10 H s
15 3.415254 1 C px 284 -3.350698 13 H s
209 2.639802 8 Na s 130 -2.591260 5 C s
45 2.309606 2 C py 72 -2.244439 3 C s
264 2.238049 11 H s 161 -2.139382 6 C py
Vector 46 Occ=0.000000D+00 E= 7.106237D-02
MO Center= -3.7D-01, -3.8D-02, -5.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.315219 10 H s 284 -4.209331 13 H s
244 4.121382 9 H s 274 3.842725 12 H s
264 3.820440 11 H s 161 -3.024154 6 C py
209 -3.025113 8 Na s 45 2.942563 2 C py
15 2.796289 1 C px 14 2.499060 1 C s
Vector 47 Occ=0.000000D+00 E= 7.925118D-02
MO Center= 2.0D+00, 2.4D-01, -2.3D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.394338 4 C s 14 6.868037 1 C s
43 -4.539852 2 C s 72 -3.816824 3 C s
130 -3.683783 5 C s 159 -2.281508 6 C s
15 2.269692 1 C px 222 -2.197358 8 Na px
161 -2.150870 6 C py 102 -2.080087 4 C px
Vector 48 Occ=0.000000D+00 E= 7.949866D-02
MO Center= 2.2D+00, -1.7D-01, -2.3D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.850834 1 C s 101 5.700509 4 C s
159 -4.264647 6 C s 72 -3.580409 3 C s
130 -2.923393 5 C s 223 -2.167004 8 Na py
45 1.948481 2 C py 15 1.902073 1 C px
161 -1.677105 6 C py 222 -1.611695 8 Na px
Vector 49 Occ=0.000000D+00 E= 9.113258D-02
MO Center= 5.4D-01, 6.9D-03, 9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.752386 1 C s 72 -6.374881 3 C s
102 -5.512106 4 C px 130 -5.110736 5 C s
131 3.364156 5 C px 73 2.895595 3 C px
161 -2.706409 6 C py 104 2.692061 4 C pz
45 2.665268 2 C py 15 2.378381 1 C px
Vector 50 Occ=0.000000D+00 E= 9.913426D-02
MO Center= 1.6D+00, 6.3D-02, -1.0D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.165009 4 C s 14 5.674906 1 C s
159 -4.845507 6 C s 43 -4.552702 2 C s
130 -3.268251 5 C s 15 2.310973 1 C px
208 -2.232292 8 Na s 221 -2.174650 8 Na pz
224 2.073247 8 Na pz 72 -2.040162 3 C s
Vector 51 Occ=0.000000D+00 E= 1.011096D-01
MO Center= -2.6D-01, 5.2D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -12.650902 5 C s 72 12.309332 3 C s
103 -10.642686 4 C py 73 5.187210 3 C px
131 -4.373767 5 C px 132 -3.128704 5 C py
74 -2.840219 3 C py 43 2.594609 2 C s
159 -1.972070 6 C s 45 1.831724 2 C py
Vector 52 Occ=0.000000D+00 E= 1.048980D-01
MO Center= -9.0D-02, -9.1D-02, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.473239 8 Na s 14 -2.690756 1 C s
159 -2.445194 6 C s 101 2.410019 4 C s
264 -2.065189 11 H s 274 -2.054567 12 H s
284 1.802777 13 H s 254 1.770892 10 H s
43 -1.653693 2 C s 72 1.599922 3 C s
Vector 53 Occ=0.000000D+00 E= 1.160863D-01
MO Center= 3.6D-01, -5.0D-05, 6.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.191970 1 C s 101 20.769490 4 C s
72 -12.572070 3 C s 130 -11.337922 5 C s
102 -10.245653 4 C px 159 -9.037326 6 C s
43 -8.570477 2 C s 15 7.786610 1 C px
161 -5.716669 6 C py 45 5.537013 2 C py
Vector 54 Occ=0.000000D+00 E= 1.261611D-01
MO Center= -1.2D+00, -1.7D-02, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.065753 6 C s 103 9.427013 4 C py
43 -8.951567 2 C s 44 -6.110699 2 C px
160 6.127149 6 C px 73 -5.977968 3 C px
131 5.892167 5 C px 284 3.109349 13 H s
254 -2.782768 10 H s 264 2.298408 11 H s
Vector 55 Occ=0.000000D+00 E= 1.361204D-01
MO Center= -2.2D+00, -1.8D-01, 6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.556309 4 C s 43 -19.951883 2 C s
159 -18.670444 6 C s 15 11.250473 1 C px
244 9.666972 9 H s 132 -8.885177 5 C py
130 -7.555442 5 C s 14 7.465314 1 C s
74 6.825037 3 C py 131 -5.785009 5 C px
Vector 56 Occ=0.000000D+00 E= 1.395957D-01
MO Center= -1.1D+00, -1.9D-03, 5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -46.175816 5 C s 72 45.607609 3 C s
103 -21.738048 4 C py 159 17.077628 6 C s
43 -16.358001 2 C s 45 11.578691 2 C py
161 11.521694 6 C py 132 -10.977877 5 C py
74 -10.851765 3 C py 254 -8.020442 10 H s
Vector 57 Occ=0.000000D+00 E= 1.456041D-01
MO Center= -7.9D-01, -1.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -12.382575 5 C s 72 11.538603 3 C s
43 -10.293453 2 C s 159 10.096438 6 C s
103 -8.501749 4 C py 16 7.437358 1 C py
74 -6.316958 3 C py 132 -6.274818 5 C py
284 -5.379768 13 H s 44 5.268146 2 C px
Vector 58 Occ=0.000000D+00 E= 1.474753D-01
MO Center= -9.7D-01, 7.7D-03, 4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.803878 1 C px 101 -5.830159 4 C s
244 5.385329 9 H s 131 5.266987 5 C px
264 -4.181676 11 H s 274 -4.123518 12 H s
104 4.076909 4 C pz 73 4.055117 3 C px
74 3.488659 3 C py 17 -3.185121 1 C pz
Vector 59 Occ=0.000000D+00 E= 1.513779D-01
MO Center= -2.3D-01, 3.3D-02, 4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.921735 1 C s 101 14.765138 4 C s
15 7.108770 1 C px 130 -6.407889 5 C s
274 -6.265267 12 H s 45 5.841495 2 C py
264 -5.671664 11 H s 72 -5.486851 3 C s
161 -5.038679 6 C py 254 -4.690125 10 H s
Vector 60 Occ=0.000000D+00 E= 1.547996D-01
MO Center= -8.1D-01, -3.1D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.713709 1 C s 101 17.007246 4 C s
130 -14.668627 5 C s 43 -14.374025 2 C s
45 6.388167 2 C py 15 6.315852 1 C px
72 -5.367645 3 C s 102 -5.089731 4 C px
132 -4.495911 5 C py 17 -3.774127 1 C pz
Vector 61 Occ=0.000000D+00 E= 1.554176D-01
MO Center= 4.3D-01, -7.6D-02, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -40.881518 6 C s 43 37.360311 2 C s
72 -32.107812 3 C s 130 28.056974 5 C s
74 15.521306 3 C py 161 -14.563731 6 C py
132 14.252171 5 C py 45 -12.218260 2 C py
264 -11.081543 11 H s 274 11.134284 12 H s
Vector 62 Occ=0.000000D+00 E= 1.598330D-01
MO Center= -3.9D-01, 3.4D-02, 6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.293600 4 C py 73 -10.005468 3 C px
131 9.791858 5 C px 72 -6.216427 3 C s
16 -5.855716 1 C py 130 5.552436 5 C s
44 -4.873236 2 C px 160 4.745000 6 C px
75 3.714956 3 C pz 133 -2.986577 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.627537D-01
MO Center= -7.6D-01, 3.7D-02, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.042511 1 C s 15 9.559864 1 C px
72 -7.328572 3 C s 101 5.750886 4 C s
102 -5.223801 4 C px 73 5.142096 3 C px
131 5.013248 5 C px 244 4.801388 9 H s
104 -4.023752 4 C pz 161 -3.881565 6 C py
Vector 64 Occ=0.000000D+00 E= 1.765448D-01
MO Center= 3.1D-01, 3.8D-02, 7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.399979 4 C s 102 6.565288 4 C px
159 -6.242099 6 C s 131 -5.381286 5 C px
14 3.578051 1 C s 103 -3.500977 4 C py
45 -3.427049 2 C py 188 -3.267103 7 O s
74 3.235663 3 C py 132 -2.895808 5 C py
Vector 65 Occ=0.000000D+00 E= 1.773873D-01
MO Center= 1.4D-01, 5.6D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.718286 1 C s 72 -18.452077 3 C s
103 12.648545 4 C py 159 10.788422 6 C s
131 10.561692 5 C px 160 8.627937 6 C px
101 -7.942003 4 C s 45 6.883674 2 C py
264 5.988741 11 H s 130 -5.554565 5 C s
Vector 66 Occ=0.000000D+00 E= 1.778303D-01
MO Center= 9.6D-02, -5.4D-01, 5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.423504 4 C py 130 16.466904 5 C s
73 -14.016523 3 C px 43 -13.732401 2 C s
14 -13.136674 1 C s 101 9.293164 4 C s
131 9.008787 5 C px 44 -8.553243 2 C px
274 -7.098295 12 H s 161 6.592549 6 C py
Vector 67 Occ=0.000000D+00 E= 1.879065D-01
MO Center= -1.2D+00, -6.3D-02, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.736522 4 C s 15 9.740207 1 C px
244 8.512094 9 H s 254 -8.358503 10 H s
284 -8.307146 13 H s 161 -7.810103 6 C py
45 7.575555 2 C py 130 -7.040658 5 C s
14 6.915938 1 C s 274 6.543205 12 H s
Vector 68 Occ=0.000000D+00 E= 1.951053D-01
MO Center= -5.9D-01, -3.4D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.975364 5 C s 72 -35.385627 3 C s
103 24.198839 4 C py 132 14.896615 5 C py
74 14.339737 3 C py 73 -13.863950 3 C px
43 -12.628040 2 C s 159 11.308332 6 C s
131 9.994665 5 C px 16 9.055645 1 C py
Vector 69 Occ=0.000000D+00 E= 1.995232D-01
MO Center= -1.8D-01, -7.4D-02, -3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.439559 1 C s 72 -30.169059 3 C s
130 -22.818354 5 C s 160 17.359264 6 C px
131 15.714608 5 C px 44 14.648146 2 C px
159 12.224513 6 C s 101 -11.608541 4 C s
45 11.345146 2 C py 161 -10.904463 6 C py
Vector 70 Occ=0.000000D+00 E= 2.189582D-01
MO Center= 1.8D-02, 8.1D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 75.406034 2 C s 159 -65.973928 6 C s
103 -50.646358 4 C py 73 37.039596 3 C px
131 -29.797865 5 C px 130 -22.950433 5 C s
72 19.305106 3 C s 132 -12.277469 5 C py
74 -12.115078 3 C py 44 12.025867 2 C px
Vector 71 Occ=0.000000D+00 E= 2.229329D-01
MO Center= -5.8D-01, -6.0D-02, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.627615 4 C s 159 -27.380866 6 C s
131 -12.023292 5 C px 43 -11.590808 2 C s
132 -9.304587 5 C py 160 -8.069960 6 C px
103 -6.303210 4 C py 44 -5.486256 2 C px
74 5.459101 3 C py 162 5.345577 6 C pz
Vector 72 Occ=0.000000D+00 E= 2.338629D-01
MO Center= -4.7D-01, -2.5D-02, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 70.656420 4 C s 14 69.175404 1 C s
72 -37.981584 3 C s 159 -37.300883 6 C s
43 -32.721213 2 C s 130 -32.177691 5 C s
15 17.588840 1 C px 102 -16.339039 4 C px
74 10.138845 3 C py 161 -9.739059 6 C py
Vector 73 Occ=0.000000D+00 E= 2.404376D-01
MO Center= 9.9D-03, -4.9D-03, -1.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.171876 4 C s 14 -28.257852 1 C s
159 -21.699865 6 C s 72 21.186133 3 C s
43 -17.142214 2 C s 130 15.137957 5 C s
44 -14.706941 2 C px 73 -14.597753 3 C px
131 -14.425307 5 C px 160 -13.738367 6 C px
Vector 74 Occ=0.000000D+00 E= 2.601597D-01
MO Center= 5.8D-01, 3.5D-02, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -82.367154 5 C s 72 78.699054 3 C s
43 -39.267665 2 C s 159 36.046988 6 C s
160 31.933574 6 C px 44 -31.213313 2 C px
16 -26.529833 1 C py 131 21.975070 5 C px
73 -21.299048 3 C px 45 -6.613386 2 C py
Vector 75 Occ=0.000000D+00 E= 2.617675D-01
MO Center= -2.2D-01, 2.4D-02, -2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 73.899816 1 C py 103 -70.406820 4 C py
73 66.607170 3 C px 160 -65.886428 6 C px
44 63.308634 2 C px 131 -58.955116 5 C px
45 41.536867 2 C py 132 -36.670405 5 C py
161 31.608885 6 C py 74 -29.386383 3 C py
Vector 76 Occ=0.000000D+00 E= 2.636755D-01
MO Center= 4.3D-01, 8.1D-03, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.638239 1 C s 131 22.262666 5 C px
101 -18.477625 4 C s 159 17.344514 6 C s
130 -16.232789 5 C s 160 14.068764 6 C px
161 -11.804430 6 C py 72 -11.531703 3 C s
43 9.872837 2 C s 73 9.914724 3 C px
Vector 77 Occ=0.000000D+00 E= 2.727128D-01
MO Center= 2.0D+00, 8.0D-02, -1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 51.712666 4 C s 159 -28.685281 6 C s
43 -21.211804 2 C s 73 -13.545328 3 C px
44 -11.900815 2 C px 74 11.884069 3 C py
14 10.487322 1 C s 72 -10.143148 3 C s
102 -9.672830 4 C px 15 6.615840 1 C px
Vector 78 Occ=0.000000D+00 E= 2.837179D-01
MO Center= 3.4D-01, -1.8D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 73.786201 4 C py 16 -66.196298 1 C py
73 -59.286352 3 C px 131 58.245118 5 C px
160 57.630080 6 C px 44 -50.412168 2 C px
132 46.802583 5 C py 45 -42.322055 2 C py
74 37.449507 3 C py 161 -37.464208 6 C py
Vector 79 Occ=0.000000D+00 E= 2.866686D-01
MO Center= 9.3D-01, -9.0D-03, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.063479 4 C s 159 -25.972006 6 C s
43 -24.037980 2 C s 160 -11.578966 6 C px
132 -10.690980 5 C py 102 -10.066882 4 C px
15 9.492455 1 C px 74 8.653385 3 C py
131 -7.634666 5 C px 44 -7.445245 2 C px
Vector 80 Occ=0.000000D+00 E= 3.033486D-01
MO Center= -5.5D-01, -2.0D-02, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.794451 6 C s 43 -24.657704 2 C s
16 20.514320 1 C py 44 15.939079 2 C px
72 -13.018496 3 C s 74 -12.442730 3 C py
14 11.894060 1 C s 160 -9.390939 6 C px
45 8.132809 2 C py 264 8.021156 11 H s
Vector 81 Occ=0.000000D+00 E= 3.042998D-01
MO Center= -1.4D-01, -6.4D-03, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.418656 1 C s 43 17.665468 2 C s
130 -15.194561 5 C s 73 10.590173 3 C px
160 10.107603 6 C px 45 9.514160 2 C py
132 9.524230 5 C py 159 -7.904005 6 C s
161 -7.392853 6 C py 72 -7.050310 3 C s
Vector 82 Occ=0.000000D+00 E= 3.107180D-01
MO Center= -8.7D-01, -2.0D-02, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.868903 4 C s 43 -11.520728 2 C s
159 -10.908837 6 C s 15 10.796607 1 C px
97 -8.105545 4 C s 14 7.649976 1 C s
244 7.516750 9 H s 73 -7.064196 3 C px
44 -5.713761 2 C px 72 -5.566165 3 C s
Vector 83 Occ=0.000000D+00 E= 3.180966D-01
MO Center= -8.3D-02, -4.8D-02, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -8.728406 3 C py 45 7.972938 2 C py
161 -6.754137 6 C py 274 6.671091 12 H s
264 6.547425 11 H s 132 6.166835 5 C py
284 -5.887862 13 H s 130 -5.459498 5 C s
254 -5.484631 10 H s 131 -4.913316 5 C px
Vector 84 Occ=0.000000D+00 E= 3.292856D-01
MO Center= -1.7D+00, -4.5D-02, 6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.610999 2 C s 159 -43.510749 6 C s
72 -42.666562 3 C s 130 42.853418 5 C s
44 17.948824 2 C px 161 -16.112316 6 C py
160 -15.814825 6 C px 131 -15.193404 5 C px
45 -14.369851 2 C py 73 13.948027 3 C px
Vector 85 Occ=0.000000D+00 E= 3.409208D-01
MO Center= 1.4D-01, 1.7D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.257312 1 C px 101 7.657370 4 C s
244 7.109848 9 H s 160 -5.510253 6 C px
44 -4.454673 2 C px 243 4.304464 9 H s
159 -3.651984 6 C s 17 -2.665371 1 C pz
284 -2.641440 13 H s 74 2.333648 3 C py
Vector 86 Occ=0.000000D+00 E= 3.491888D-01
MO Center= 8.9D-01, 3.8D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 65.684808 1 C s 72 -33.268836 3 C s
130 -31.611164 5 C s 101 20.298071 4 C s
15 17.616469 1 C px 102 -17.190573 4 C px
45 15.432825 2 C py 161 -14.786800 6 C py
131 14.025092 5 C px 73 13.340429 3 C px
Vector 87 Occ=0.000000D+00 E= 3.607097D-01
MO Center= 1.6D+00, 1.0D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 37.439744 4 C py 130 30.608159 5 C s
72 -26.673273 3 C s 73 -21.690309 3 C px
131 19.564557 5 C px 159 15.198551 6 C s
43 -13.769893 2 C s 44 -7.600510 2 C px
160 7.335218 6 C px 16 -6.063553 1 C py
Vector 88 Occ=0.000000D+00 E= 3.763364D-01
MO Center= 4.9D-01, 2.0D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.236199 4 C s 14 29.172120 1 C s
15 15.913809 1 C px 43 -15.007019 2 C s
130 -13.493478 5 C s 159 -13.455774 6 C s
72 -13.060135 3 C s 132 -7.757676 5 C py
244 7.522566 9 H s 74 6.814935 3 C py
Vector 89 Occ=0.000000D+00 E= 3.841948D-01
MO Center= -7.9D-01, -1.0D-02, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.550263 3 C s 130 -43.682894 5 C s
159 25.971289 6 C s 43 -25.090522 2 C s
74 -24.422714 3 C py 132 -24.207025 5 C py
103 -18.877041 4 C py 45 17.756803 2 C py
161 17.362427 6 C py 264 9.537810 11 H s
Vector 90 Occ=0.000000D+00 E= 3.905161D-01
MO Center= 2.0D+00, 8.2D-02, -1.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.892332 4 C s 159 -4.759180 6 C s
188 -4.241439 7 O s 208 -3.690955 8 Na s
240 3.502535 8 Na dzz 235 3.357550 8 Na dxx
131 -3.264021 5 C px 43 -3.067025 2 C s
238 2.945924 8 Na dyy 14 2.875207 1 C s
Vector 91 Occ=0.000000D+00 E= 4.078378D-01
MO Center= 2.7D-01, 2.5D-03, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.146755 3 C s 103 -13.002084 4 C py
130 -13.042287 5 C s 43 10.337860 2 C s
159 -9.485237 6 C s 161 -5.697428 6 C py
45 -5.398725 2 C py 73 5.380825 3 C px
132 -4.947788 5 C py 74 -4.624261 3 C py
Vector 92 Occ=0.000000D+00 E= 4.206053D-01
MO Center= 9.4D-01, 3.9D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.506617 4 C s 14 28.580994 1 C s
159 -19.987035 6 C s 43 -19.246859 2 C s
130 -12.130737 5 C s 72 -11.641955 3 C s
188 -11.012801 7 O s 161 -7.415180 6 C py
45 6.513284 2 C py 15 6.037473 1 C px
Vector 93 Occ=0.000000D+00 E= 4.351549D-01
MO Center= 1.7D+00, 7.0D-02, -8.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.516876 3 C s 130 -32.935130 5 C s
160 12.223760 6 C px 16 -11.945160 1 C py
44 -11.800851 2 C px 159 10.055860 6 C s
131 9.893775 5 C px 73 -9.519816 3 C px
43 -9.405876 2 C s 45 -5.766375 2 C py
Vector 94 Occ=0.000000D+00 E= 4.447855D-01
MO Center= -9.9D-01, -4.9D-02, 5.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.002961 1 C s 126 3.729669 5 C s
68 3.617022 3 C s 39 3.172776 2 C s
155 3.131851 6 C s 101 -2.649225 4 C s
97 2.375712 4 C s 6 -2.090243 1 C s
15 2.027668 1 C px 73 1.926079 3 C px
Vector 95 Occ=0.000000D+00 E= 4.504947D-01
MO Center= -1.3D-01, 1.9D-02, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.748746 4 C s 14 35.836933 1 C s
102 -15.939493 4 C px 72 -15.039623 3 C s
130 -14.618692 5 C s 159 -14.136126 6 C s
43 -13.629815 2 C s 15 10.848773 1 C px
161 -10.058516 6 C py 45 9.905285 2 C py
Vector 96 Occ=0.000000D+00 E= 4.693336D-01
MO Center= 1.6D+00, 1.4D-01, -1.1D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.977556 4 C s 14 -12.976321 1 C s
73 -10.905989 3 C px 43 -10.259691 2 C s
159 -9.446798 6 C s 131 -7.958890 5 C px
97 -7.264014 4 C s 130 6.555553 5 C s
44 -6.507231 2 C px 160 -5.635371 6 C px
Vector 97 Occ=0.000000D+00 E= 4.751409D-01
MO Center= -6.8D-01, -1.0D-01, 3.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.360687 3 C s 126 5.892237 5 C s
39 -5.350648 2 C s 130 -5.253668 5 C s
159 -5.019762 6 C s 68 -4.682578 3 C s
155 4.522165 6 C s 43 3.413839 2 C s
131 -3.106482 5 C px 14 -2.849565 1 C s
Vector 98 Occ=0.000000D+00 E= 4.879775D-01
MO Center= -1.0D+00, -6.3D-02, 4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.022594 4 C s 159 -13.026248 6 C s
43 -12.632170 2 C s 97 -9.516398 4 C s
15 5.574890 1 C px 14 -4.927734 1 C s
160 -4.838011 6 C px 73 -4.555900 3 C px
44 -4.529846 2 C px 102 -4.494831 4 C px
Vector 99 Occ=0.000000D+00 E= 5.146145D-01
MO Center= -1.1D+00, 8.7D-02, 5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.836401 4 C py 130 16.426495 5 C s
72 -15.578236 3 C s 132 9.627388 5 C py
74 8.891300 3 C py 73 -8.748609 3 C px
131 8.305730 5 C px 159 6.079595 6 C s
45 -5.579728 2 C py 161 -5.256154 6 C py
center of mass
--------------
x = 0.34963632 y = 0.00778401 z = -0.13313112
moments of inertia (a.u.)
------------------
750.122333212531 -30.158238985938 563.349349864709
-30.158238985938 1526.621734678708 19.325383737255
563.349349864709 19.325383737255 1405.218143848683
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 1.585513 -5.344191 -5.344191 12.273895
1 0 1 0 -0.024096 -0.065586 -0.065586 0.107075
1 0 0 1 -3.253427 -0.189182 -0.189182 -2.875063
2 2 0 0 -29.048010 -302.582019 -302.582019 576.116029
2 1 1 0 -0.273922 -7.584295 -7.584295 14.894667
2 1 0 1 -14.637601 136.050038 136.050038 -286.737676
2 0 2 0 -33.970313 -111.833304 -111.833304 189.696294
2 0 1 1 -0.351389 4.894313 4.894313 -10.140015
2 0 0 2 -23.124707 -119.346931 -119.346931 215.569154
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.069723 -0.214812 1.511202 0.001215 -0.000004 0.000886
2 C -2.881427 2.118225 1.234068 -0.001538 -0.000810 -0.001245
3 C -0.313405 2.280492 0.723139 -0.002151 0.000894 0.002325
4 C 1.208346 0.089055 0.423392 0.002195 0.000562 -0.002135
5 C -0.051200 -2.262372 0.730791 -0.001586 -0.001209 0.002257
6 C -2.621834 -2.396174 1.241565 -0.001784 0.000717 -0.001179
7 O 3.630638 0.224282 -0.127405 0.002843 -0.000274 -0.001402
8 Na 4.314825 0.110180 -3.901957 -0.001124 0.000066 0.002170
9 H -6.069195 -0.329374 1.916453 -0.000203 -0.000019 -0.000096
10 H -3.951905 3.849430 1.445516 0.001122 0.000214 0.000049
11 H 0.590090 4.106853 0.518890 -0.000068 -0.000071 -0.000852
12 H 1.057612 -3.974011 0.539717 -0.000063 0.000030 -0.000823
13 H -3.485420 -4.238547 1.460189 0.001142 -0.000096 0.000045
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 174.69 |
----------------------------------------
| WALL | 0.15 | 174.96 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -469.30040969 -2.3D-04 0.00174 0.00048 0.07874 0.42722 12941.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39325 -0.00005
2 Stretch 1 6 1.39279 -0.00014
3 Stretch 1 9 1.08129 0.00018
4 Stretch 2 3 1.38823 -0.00018
5 Stretch 2 10 1.08290 -0.00040
6 Stretch 3 4 1.42072 0.00135
7 Stretch 3 11 1.08367 -0.00001
8 Stretch 4 5 1.42093 0.00129
9 Stretch 4 7 1.31649 0.00174
10 Stretch 4 8 2.81805 -0.00070
11 Stretch 5 6 1.38872 -0.00006
12 Stretch 5 12 1.08393 0.00002
13 Stretch 6 13 1.08293 -0.00039
14 Stretch 7 8 2.03085 -0.00153
15 Bend 1 2 3 121.13934 0.00032
16 Bend 1 2 10 120.17703 0.00040
17 Bend 1 6 5 121.10067 0.00032
18 Bend 1 6 13 120.20214 0.00040
19 Bend 2 1 6 118.38152 0.00034
20 Bend 2 1 9 120.81058 -0.00017
21 Bend 2 3 4 121.74265 0.00005
22 Bend 2 3 11 120.42937 0.00004
23 Bend 3 2 10 118.67654 -0.00072
24 Bend 3 4 5 115.85772 -0.00106
25 Bend 3 4 7 122.15653 0.00062
26 Bend 3 4 8 114.71381 0.00045
27 Bend 4 3 11 117.82437 -0.00009
28 Bend 4 5 6 121.76335 0.00003
29 Bend 4 5 12 117.85023 -0.00007
30 Bend 4 7 8 112.93708 -0.00071
31 Bend 4 8 7 25.48189 0.00089
32 Bend 5 4 7 121.98305 0.00043
33 Bend 5 4 8 111.72093 0.00037
34 Bend 5 6 13 118.68926 -0.00072
35 Bend 6 1 9 120.80720 -0.00017
36 Bend 6 5 12 120.38478 0.00004
37 Bend 7 4 8 41.58104 -0.00018
38 Torsion 1 2 3 4 0.94102 0.00014
39 Torsion 1 2 3 11 -179.76420 -0.00012
40 Torsion 1 6 5 4 -0.95634 -0.00014
41 Torsion 1 6 5 12 179.52012 0.00010
42 Torsion 2 1 6 5 0.55453 0.00020
43 Torsion 2 1 6 13 179.51685 0.00006
44 Torsion 2 3 4 5 -1.25145 -0.00005
45 Torsion 2 3 4 7 178.16172 -0.00013
46 Torsion 2 3 4 8 131.26405 -0.00013
47 Torsion 3 2 1 6 -0.54722 -0.00020
48 Torsion 3 2 1 9 179.75493 -0.00004
49 Torsion 3 4 5 6 1.25926 0.00006
50 Torsion 3 4 5 12 -179.20560 -0.00018
51 Torsion 3 4 7 8 -92.03638 0.00007
52 Torsion 3 4 8 7 111.35076 0.00047
53 Torsion 4 3 2 10 179.97371 0.00001
54 Torsion 4 5 6 13 -179.93402 -0.00002
55 Torsion 5 4 3 11 179.43613 0.00020
56 Torsion 5 4 7 8 87.34103 -0.00002
57 Torsion 5 4 8 7 -114.20987 -0.00028
58 Torsion 5 6 1 9 -179.74762 0.00004
59 Torsion 6 1 2 10 -179.56551 -0.00007
60 Torsion 6 5 4 7 -178.15501 0.00013
61 Torsion 6 5 4 8 -132.62365 0.00007
62 Torsion 7 4 3 11 -1.15071 0.00012
63 Torsion 7 4 5 12 1.38013 -0.00011
64 Torsion 8 4 3 11 -48.04837 0.00012
65 Torsion 8 4 5 12 46.91149 -0.00017
66 Torsion 9 1 2 10 0.73665 0.00010
67 Torsion 9 1 6 13 -0.78529 -0.00010
68 Torsion 10 2 3 11 -0.73152 -0.00024
69 Torsion 12 5 6 13 0.54244 0.00023
Limiting step in negative mode 1 eval=-4.5D-04 grad=-5.8D-04 step= 9.0D-02
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.36400E-07
Largest S eigenvalue : 8.36400E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.36D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 12905.5
Time prior to 1st pass: 12905.5
Grid integrated density: 60.000081803412
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3004053029 -8.11D+02 4.86D-04 8.67D-04 12971.9
Grid integrated density: 60.000081903566
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -469.3005384623 -1.33D-04 9.22D-05 5.08D-05 13038.2
Grid integrated density: 60.000081885297
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -469.3005310794 7.38D-06 6.31D-05 1.40D-04 13104.6
Grid integrated density: 60.000081889143
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -469.3005444397 -1.34D-05 1.04D-05 4.93D-06 13171.0
Grid integrated density: 60.000081890550
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -469.3005449287 -4.89D-07 4.12D-06 2.93D-07 13237.4
Total DFT energy = -469.300544928684
One electron energy = -1323.819309342239
Coulomb energy = 570.404864188349
Exchange-Corr. energy = -57.621838424000
Nuclear repulsion energy = 341.735738649206
Numeric. integr. density = 60.000081890550
Total iterative time = 331.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248859D+00
MO Center= 2.3D+00, 5.6D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658611 8 Na s 207 0.455399 8 Na s
205 -0.276347 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185992D+00
MO Center= 2.3D+00, 5.7D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.627354 8 Na px 210 0.468383 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.185639D+00
MO Center= 2.3D+00, 5.7D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633067 8 Na py 211 0.472575 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.183238D+00
MO Center= 2.3D+00, 5.7D-02, -2.1D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.624156 8 Na pz 212 0.467653 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.426847D-01
MO Center= 1.5D+00, 9.5D-02, -8.9D-03, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467254 7 O s 184 0.371854 7 O s
93 0.192415 4 C s 97 0.166007 4 C s
176 -0.161943 7 O s
Vector 14 Occ=2.000000D+00 E=-8.042944D-01
MO Center= -9.7D-01, -4.8D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.236085 2 C s 151 0.236674 6 C s
6 0.232731 1 C s 64 0.177235 3 C s
122 0.177931 5 C s
Vector 15 Occ=2.000000D+00 E=-7.087020D-01
MO Center= -7.8D-01, -3.4D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255843 2 C s 151 -0.255155 6 C s
64 0.244893 3 C s 122 -0.244734 5 C s
Vector 16 Occ=2.000000D+00 E=-6.816596D-01
MO Center= -7.5D-01, -3.5D-02, 5.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293887 1 C s 93 -0.232630 4 C s
64 -0.185639 3 C s 122 -0.185316 5 C s
180 0.163751 7 O s 184 0.154597 7 O s
Vector 17 Occ=2.000000D+00 E=-5.695246D-01
MO Center= -6.7D-01, -3.0D-02, 5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.204773 2 C s 151 -0.204737 6 C s
72 0.202849 3 C s 130 -0.203527 5 C s
64 -0.199250 3 C s 122 0.198828 5 C s
103 -0.153247 4 C py
Vector 18 Occ=2.000000D+00 E=-5.476022D-01
MO Center= -7.6D-01, -3.4D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247806 4 C s 6 0.211791 1 C s
Vector 19 Occ=2.000000D+00 E=-4.730877D-01
MO Center= -1.0D+00, -5.5D-02, 5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.163736 1 C px
Vector 20 Occ=2.000000D+00 E=-4.225634D-01
MO Center= -6.2D-01, -2.1D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184548 4 C py 8 0.169510 1 C py
103 0.168048 4 C py 130 0.167191 5 C s
72 -0.164998 3 C s 152 0.165056 6 C px
36 -0.158558 2 C px 65 0.154027 3 C px
Vector 21 Occ=2.000000D+00 E=-4.201785D-01
MO Center= -4.4D-01, -2.3D-02, 4.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.185467 4 C s
Vector 22 Occ=2.000000D+00 E=-3.844166D-01
MO Center= -8.2D-01, -3.6D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153921 6 C py
Vector 23 Occ=2.000000D+00 E=-3.795413D-01
MO Center= 2.5D-01, 2.1D-02, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.223848 7 O px 94 0.207651 4 C px
185 -0.184541 7 O px 7 0.158886 1 C px
177 -0.157562 7 O px 184 -0.154697 7 O s
Vector 24 Occ=2.000000D+00 E=-3.569608D-01
MO Center= 3.3D-01, 2.7D-02, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.250537 4 C s 96 0.212337 4 C pz
183 0.180888 7 O pz 187 0.167601 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.245822D-01
MO Center= -9.0D-01, -3.7D-02, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.169648 1 C px 152 -0.156403 6 C px
36 -0.155251 2 C px 65 0.151929 3 C px
123 0.151273 5 C px
Vector 26 Occ=2.000000D+00 E=-3.154873D-01
MO Center= -6.2D-01, -1.8D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.220820 5 C s 72 0.218629 3 C s
103 -0.210367 4 C py 8 0.180550 1 C py
37 -0.155302 2 C py 153 -0.150234 6 C py
Vector 27 Occ=2.000000D+00 E=-2.875366D-01
MO Center= -3.4D-01, -1.1D-02, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223320 7 O pz 187 0.211779 7 O pz
9 -0.188018 1 C pz 179 0.154406 7 O pz
38 -0.151318 2 C pz 154 -0.151798 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.208081D-01
MO Center= -7.4D-01, -3.1D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196730 2 C pz 154 -0.195994 6 C pz
67 0.190249 3 C pz 125 -0.190314 5 C pz
129 -0.167140 5 C pz 71 0.165661 3 C pz
42 0.163207 2 C pz 158 -0.162396 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.136997D-01
MO Center= 1.5D+00, 9.3D-02, -4.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.525847 5 C s 72 0.510018 3 C s
186 -0.385973 7 O py 182 -0.377592 7 O py
103 -0.372698 4 C py 178 -0.264809 7 O py
99 0.205363 4 C py 73 0.201310 3 C px
131 -0.181241 5 C px
Vector 30 Occ=2.000000D+00 E=-1.673105D-01
MO Center= -2.3D-02, 8.3D-03, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.425487 4 C s 187 0.238848 7 O pz
183 0.233128 7 O pz 9 0.198831 1 C pz
13 0.194504 1 C pz 179 0.161539 7 O pz
159 -0.159809 6 C s 43 -0.158623 2 C s
67 -0.159238 3 C pz 125 -0.158680 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.753758D-02
MO Center= 2.6D+00, 3.6D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.004262 8 Na s 101 -0.686612 4 C s
43 0.347038 2 C s 159 0.325048 6 C s
209 0.300967 8 Na s 207 -0.203891 8 Na s
14 -0.189686 1 C s 188 -0.189183 7 O s
221 -0.174417 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.000245D-02
MO Center= 2.4D+00, 1.6D-02, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.923813 4 C py 72 1.906688 3 C s
130 -1.801185 5 C s 131 -1.040937 5 C px
43 1.031421 2 C s 73 1.008813 3 C px
159 -0.978650 6 C s 274 0.683419 12 H s
264 -0.672261 11 H s 223 0.478330 8 Na py
Vector 33 Occ=0.000000D+00 E=-6.858380D-03
MO Center= 2.2D+00, 3.9D-02, -2.6D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.518402 8 Na px 219 0.403895 8 Na px
222 0.386420 8 Na px 264 0.216523 11 H s
209 -0.184709 8 Na s 274 0.178311 12 H s
14 0.171216 1 C s
Vector 34 Occ=0.000000D+00 E=-1.959527D-06
MO Center= 3.1D+00, -5.4D-02, -5.6D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.154088 8 Na s 209 -1.044938 8 Na s
14 -0.986782 1 C s 228 -0.705833 8 Na pz
208 -0.645920 8 Na s 102 0.567722 4 C px
72 0.520445 3 C s 130 0.449964 5 C s
161 0.331737 6 C py 45 -0.317786 2 C py
Vector 35 Occ=0.000000D+00 E= 5.971591D-03
MO Center= 1.1D+00, 8.5D-02, 6.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.094672 1 C s 102 -1.361514 4 C px
72 -1.347168 3 C s 130 -1.266200 5 C s
225 0.902960 8 Na s 15 0.841405 1 C px
131 0.768500 5 C px 73 0.732000 3 C px
159 -0.688073 6 C s 244 0.657815 9 H s
Vector 36 Occ=0.000000D+00 E= 1.422806D-02
MO Center= 1.2D+00, 1.0D-01, -1.2D+00, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.357231 3 C s 130 -2.304795 5 C s
227 -1.324006 8 Na py 43 -1.307278 2 C s
159 1.306164 6 C s 223 0.946377 8 Na py
103 -0.741746 4 C py 74 -0.541617 3 C py
132 -0.499198 5 C py 161 0.397368 6 C py
Vector 37 Occ=0.000000D+00 E= 1.714005D-02
MO Center= 2.6D+00, 4.9D-02, -1.6D+00, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.642606 4 C s 226 1.544873 8 Na px
222 -1.522267 8 Na px 14 1.026407 1 C s
159 -0.724640 6 C s 43 -0.700306 2 C s
244 -0.540703 9 H s 130 -0.431258 5 C s
209 0.408832 8 Na s 72 -0.309011 3 C s
Vector 38 Occ=0.000000D+00 E= 2.341493D-02
MO Center= 2.8D-01, -5.3D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.201898 3 C s 223 1.137570 8 Na py
227 -0.974351 8 Na py 130 -0.939431 5 C s
103 -0.873503 4 C py 159 -0.563870 6 C s
131 -0.555339 5 C px 274 0.524792 12 H s
264 -0.504810 11 H s 75 0.486635 3 C pz
Vector 39 Occ=0.000000D+00 E= 2.543138D-02
MO Center= 1.2D+00, 4.8D-02, -2.1D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.612573 1 C s 102 -2.668543 4 C px
130 -2.287140 5 C s 72 -2.220721 3 C s
224 2.213483 8 Na pz 45 1.589571 2 C py
161 -1.472328 6 C py 228 -1.364059 8 Na pz
73 1.299444 3 C px 131 1.242959 5 C px
Vector 40 Occ=0.000000D+00 E= 3.270241D-02
MO Center= -6.4D-01, -2.0D-01, -1.4D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.727398 3 C s 130 -4.672227 5 C s
284 4.045932 13 H s 254 -3.753859 10 H s
161 2.667403 6 C py 159 -2.458319 6 C s
274 2.251649 12 H s 45 2.235523 2 C py
264 -2.234895 11 H s 43 2.197726 2 C s
Vector 41 Occ=0.000000D+00 E= 3.403672D-02
MO Center= -3.3D-01, 1.9D-02, -4.1D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.691431 4 C s 244 4.194981 9 H s
43 -3.988880 2 C s 159 -3.548037 6 C s
15 3.405654 1 C px 132 -2.039056 5 C py
74 1.950130 3 C py 254 1.868438 10 H s
274 -1.613043 12 H s 284 1.496752 13 H s
Vector 42 Occ=0.000000D+00 E= 4.109040D-02
MO Center= -6.6D-01, -2.1D-02, -4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.545893 4 C s 159 -2.919571 6 C s
43 -2.866962 2 C s 14 2.618788 1 C s
15 2.470913 1 C px 244 2.166991 9 H s
264 -1.741654 11 H s 274 -1.693032 12 H s
132 -1.562801 5 C py 74 1.531715 3 C py
Vector 43 Occ=0.000000D+00 E= 4.442511D-02
MO Center= 4.9D-02, 3.1D-02, 5.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.503937 4 C s 14 6.604247 1 C s
15 5.057205 1 C px 274 -4.535314 12 H s
264 -4.305953 11 H s 244 3.751160 9 H s
74 2.957725 3 C py 132 -2.958723 5 C py
102 -2.918869 4 C px 43 -2.897812 2 C s
Vector 44 Occ=0.000000D+00 E= 5.560319D-02
MO Center= -1.6D-01, -5.3D-03, 2.5D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.933717 2 C s 159 -11.924606 6 C s
72 -9.059037 3 C s 130 8.842399 5 C s
274 8.124863 12 H s 264 -7.964772 11 H s
74 7.429525 3 C py 132 6.988407 5 C py
161 -6.472195 6 C py 45 -5.929040 2 C py
Vector 45 Occ=0.000000D+00 E= 6.274920D-02
MO Center= 1.1D+00, 6.1D-02, -1.8D+00, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.277034 9 H s 254 -3.551990 10 H s
15 3.431504 1 C px 284 -3.304876 13 H s
209 2.651048 8 Na s 130 -2.510820 5 C s
45 2.292182 2 C py 264 2.201563 11 H s
72 -2.068025 3 C s 161 -2.071979 6 C py
Vector 46 Occ=0.000000D+00 E= 7.132361D-02
MO Center= -3.9D-01, -4.1D-02, -4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.316811 10 H s 284 -4.198841 13 H s
244 4.153994 9 H s 264 3.807919 11 H s
274 3.823866 12 H s 161 -2.975225 6 C py
209 -2.989763 8 Na s 45 2.884338 2 C py
15 2.785534 1 C px 72 -2.351247 3 C s
Vector 47 Occ=0.000000D+00 E= 7.897155D-02
MO Center= 2.3D+00, 2.1D-01, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.498409 4 C s 14 3.861790 1 C s
43 -3.769950 2 C s 223 2.273814 8 Na py
72 -2.128766 3 C s 130 -2.032745 5 C s
73 -1.796230 3 C px 103 1.726119 4 C py
44 -1.476195 2 C px 222 -1.443032 8 Na px
Vector 48 Occ=0.000000D+00 E= 7.926475D-02
MO Center= 2.0D+00, -1.5D-01, -2.3D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.625321 4 C s 14 7.432292 1 C s
159 -4.645986 6 C s 72 -4.392979 3 C s
130 -3.825274 5 C s 15 2.563079 1 C px
43 -2.377462 2 C s 45 2.327610 2 C py
222 -2.309063 8 Na px 161 -2.231875 6 C py
Vector 49 Occ=0.000000D+00 E= 9.119090D-02
MO Center= 5.6D-01, 6.1D-03, 9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.174318 1 C s 72 -6.548031 3 C s
102 -5.698408 4 C px 130 -5.286673 5 C s
131 3.322674 5 C px 73 2.891026 3 C px
161 -2.811906 6 C py 45 2.775086 2 C py
104 2.718286 4 C pz 15 2.543940 1 C px
Vector 50 Occ=0.000000D+00 E= 9.882571D-02
MO Center= 1.7D+00, 6.5D-02, -1.1D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.063458 4 C s 14 5.490105 1 C s
159 -4.876473 6 C s 43 -4.567672 2 C s
130 -3.047972 5 C s 15 2.284794 1 C px
208 -2.241462 8 Na s 221 -2.149656 8 Na pz
224 2.107752 8 Na pz 209 2.069095 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.015060D-01
MO Center= -2.6D-01, 5.5D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -12.504365 5 C s 72 12.116644 3 C s
103 -10.408996 4 C py 73 4.969793 3 C px
131 -4.194130 5 C px 132 -2.889671 5 C py
43 2.715802 2 C s 74 -2.613970 3 C py
159 -2.159767 6 C s 75 -1.709999 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.047839D-01
MO Center= -1.6D-01, -9.8D-02, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.378465 8 Na s 14 -2.643192 1 C s
159 -2.385676 6 C s 101 2.207435 4 C s
264 -2.009775 11 H s 274 -1.991812 12 H s
284 1.822491 13 H s 254 1.798500 10 H s
43 -1.548485 2 C s 72 1.552492 3 C s
Vector 53 Occ=0.000000D+00 E= 1.161435D-01
MO Center= 3.4D-01, -6.2D-03, 6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.649694 1 C s 101 20.215560 4 C s
72 -12.151468 3 C s 130 -10.839865 5 C s
102 -10.085359 4 C px 159 -8.913723 6 C s
43 -8.370212 2 C s 15 7.584609 1 C px
161 -5.669226 6 C py 45 5.469367 2 C py
Vector 54 Occ=0.000000D+00 E= 1.264407D-01
MO Center= -1.1D+00, -9.1D-03, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.273024 4 C py 159 8.889484 6 C s
43 -7.631367 2 C s 160 5.770535 6 C px
44 -5.692606 2 C px 73 -5.447289 3 C px
131 5.356419 5 C px 284 2.940019 13 H s
254 -2.573943 10 H s 264 2.073087 11 H s
Vector 55 Occ=0.000000D+00 E= 1.363236D-01
MO Center= -2.2D+00, -1.8D-01, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.632996 4 C s 43 -20.126946 2 C s
159 -18.795373 6 C s 15 11.276456 1 C px
244 9.634722 9 H s 132 -8.901972 5 C py
14 7.958211 1 C s 130 -7.798596 5 C s
74 6.763006 3 C py 131 -5.789737 5 C px
Vector 56 Occ=0.000000D+00 E= 1.397250D-01
MO Center= -1.1D+00, 7.4D-03, 5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -47.612936 5 C s 72 46.978772 3 C s
103 -21.874338 4 C py 159 17.936710 6 C s
43 -17.220421 2 C s 45 11.474642 2 C py
161 11.405844 6 C py 74 -11.100528 3 C py
132 -11.149727 5 C py 254 -8.026516 10 H s
Vector 57 Occ=0.000000D+00 E= 1.459108D-01
MO Center= -8.1D-01, -2.3D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.740588 5 C s 72 -10.765433 3 C s
43 10.383710 2 C s 159 -10.055381 6 C s
103 8.144151 4 C py 16 -7.424961 1 C py
74 6.183685 3 C py 132 6.111504 5 C py
284 5.534743 13 H s 44 -5.328363 2 C px
Vector 58 Occ=0.000000D+00 E= 1.475840D-01
MO Center= -9.2D-01, 1.5D-02, 3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.623924 1 C px 101 -5.915652 4 C s
244 5.306846 9 H s 131 5.187774 5 C px
274 -4.225525 12 H s 264 -4.117792 11 H s
104 4.049996 4 C pz 73 3.946300 3 C px
74 3.343617 3 C py 75 -3.194086 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.518571D-01
MO Center= -2.1D-01, 3.0D-02, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.717289 1 C s 101 14.937485 4 C s
15 7.103475 1 C px 130 -6.398418 5 C s
274 -6.387406 12 H s 45 5.938789 2 C py
264 -5.600607 11 H s 72 -4.985155 3 C s
161 -4.863156 6 C py 254 -4.769765 10 H s
Vector 60 Occ=0.000000D+00 E= 1.550297D-01
MO Center= -7.8D-01, -4.4D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.105745 1 C s 43 -18.317647 2 C s
130 -17.736029 5 C s 101 16.016067 4 C s
45 7.812241 2 C py 15 6.774019 1 C px
132 -5.995233 5 C py 102 -5.299893 4 C px
274 -4.471912 12 H s 131 4.105352 5 C px
Vector 61 Occ=0.000000D+00 E= 1.553453D-01
MO Center= 3.4D-01, -3.5D-02, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.656476 6 C s 43 -35.510243 2 C s
72 32.319486 3 C s 130 -25.664504 5 C s
74 -15.177362 3 C py 161 14.471128 6 C py
132 -13.193967 5 C py 264 11.064748 11 H s
45 10.800529 2 C py 274 -10.601000 12 H s
Vector 62 Occ=0.000000D+00 E= 1.601610D-01
MO Center= -3.8D-01, 3.0D-02, 7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.717187 4 C py 73 -9.740472 3 C px
131 9.355636 5 C px 72 -7.640183 3 C s
130 7.107005 5 C s 16 -6.167500 1 C py
44 -4.672978 2 C px 160 4.616313 6 C px
75 3.607094 3 C pz 133 -2.882911 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.631469D-01
MO Center= -8.0D-01, 3.8D-02, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.825713 1 C s 15 9.238036 1 C px
72 -6.723169 3 C s 73 5.070225 3 C px
102 -4.993394 4 C px 131 4.972395 5 C px
101 4.840933 4 C s 244 4.629420 9 H s
104 -3.948064 4 C pz 161 -3.551104 6 C py
Vector 64 Occ=0.000000D+00 E= 1.765136D-01
MO Center= 2.9D-01, 9.2D-03, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.667333 1 C s 130 -8.291815 5 C s
72 -7.962115 3 C s 102 4.956989 4 C px
44 4.376003 2 C px 160 3.821596 6 C px
188 -3.083278 7 O s 97 1.850746 4 C s
10 -1.725827 1 C s 43 1.567395 2 C s
Vector 65 Occ=0.000000D+00 E= 1.773034D-01
MO Center= 1.9D-01, 4.3D-01, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.633459 3 C s 14 -13.389707 1 C s
103 -12.738236 4 C py 159 -12.591108 6 C s
101 11.792844 4 C s 131 -11.629256 5 C px
45 -7.288149 2 C py 160 -7.229728 6 C px
264 -6.418312 11 H s 74 5.546874 3 C py
Vector 66 Occ=0.000000D+00 E= 1.778695D-01
MO Center= 8.1D-02, -3.9D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.881459 4 C py 130 14.493075 5 C s
73 -14.186172 3 C px 43 -13.742712 2 C s
101 9.954043 4 C s 131 9.075382 5 C px
14 -7.906352 1 C s 44 -7.485429 2 C px
274 -7.078688 12 H s 161 6.303720 6 C py
Vector 67 Occ=0.000000D+00 E= 1.881561D-01
MO Center= -1.2D+00, -5.9D-02, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.430743 4 C s 15 9.918358 1 C px
244 8.613101 9 H s 254 -8.380879 10 H s
284 -8.312706 13 H s 161 -7.956434 6 C py
14 7.872506 1 C s 45 7.772016 2 C py
130 -7.577390 5 C s 274 6.470738 12 H s
Vector 68 Occ=0.000000D+00 E= 1.947957D-01
MO Center= -5.8D-01, -3.8D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.682588 5 C s 72 -35.080916 3 C s
103 24.103717 4 C py 132 14.858574 5 C py
74 14.305676 3 C py 73 -13.708521 3 C px
43 -12.063215 2 C s 159 10.782698 6 C s
131 9.839687 5 C px 16 8.657222 1 C py
Vector 69 Occ=0.000000D+00 E= 1.994143D-01
MO Center= -2.3D-01, -7.6D-02, -3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.041169 1 C s 72 -30.181684 3 C s
130 -22.192781 5 C s 160 17.321541 6 C px
131 15.603773 5 C px 44 14.555892 2 C px
159 12.100382 6 C s 101 -11.627373 4 C s
45 11.099670 2 C py 161 -10.787605 6 C py
Vector 70 Occ=0.000000D+00 E= 2.192141D-01
MO Center= 2.5D-02, 8.5D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.751874 2 C s 159 -65.146892 6 C s
103 -51.893596 4 C py 73 37.144806 3 C px
131 -29.741467 5 C px 130 -25.684782 5 C s
72 21.958211 3 C s 132 -12.784705 5 C py
74 -12.682854 3 C py 44 11.876794 2 C px
Vector 71 Occ=0.000000D+00 E= 2.237728D-01
MO Center= -5.4D-01, -5.9D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.871388 4 C s 159 -28.120576 6 C s
43 -12.494056 2 C s 131 -11.921554 5 C px
132 -9.453760 5 C py 160 -7.871271 6 C px
103 -6.407305 4 C py 14 5.612287 1 C s
74 5.538263 3 C py 44 -5.385263 2 C px
Vector 72 Occ=0.000000D+00 E= 2.339489D-01
MO Center= -4.8D-01, -2.7D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 68.730568 1 C s 101 68.511051 4 C s
72 -37.398903 3 C s 159 -36.647455 6 C s
43 -32.058643 2 C s 130 -31.313486 5 C s
15 17.396779 1 C px 102 -15.943958 4 C px
74 9.974949 3 C py 161 -9.814382 6 C py
Vector 73 Occ=0.000000D+00 E= 2.403765D-01
MO Center= 2.9D-02, -3.7D-03, -1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.419505 4 C s 14 -30.785652 1 C s
72 22.646206 3 C s 159 -21.246607 6 C s
43 -16.209263 2 C s 130 16.111660 5 C s
44 -14.908377 2 C px 73 -14.776839 3 C px
131 -14.699440 5 C px 160 -13.850661 6 C px
Vector 74 Occ=0.000000D+00 E= 2.599013D-01
MO Center= 5.3D-01, 3.4D-02, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -83.704446 5 C s 72 79.777313 3 C s
43 -39.166223 2 C s 159 35.659953 6 C s
160 31.495861 6 C px 44 -30.824102 2 C px
16 -26.207036 1 C py 131 21.237567 5 C px
73 -20.438607 3 C px 45 -6.213265 2 C py
Vector 75 Occ=0.000000D+00 E= 2.606300D-01
MO Center= -1.0D-01, -7.6D-03, -2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 71.831225 1 C py 103 -70.333777 4 C py
160 -64.147658 6 C px 73 63.729438 3 C px
44 60.705311 2 C px 131 -58.192169 5 C px
45 39.730158 2 C py 132 -36.378119 5 C py
161 31.268466 6 C py 74 -28.900114 3 C py
Vector 76 Occ=0.000000D+00 E= 2.640380D-01
MO Center= 4.0D-01, 4.7D-02, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.953361 1 C s 101 -21.786133 4 C s
159 18.954182 6 C s 131 18.166378 5 C px
73 14.900805 3 C px 130 -14.294015 5 C s
43 11.592307 2 C s 72 -11.618657 3 C s
45 10.311606 2 C py 160 9.526643 6 C px
Vector 77 Occ=0.000000D+00 E= 2.723147D-01
MO Center= 1.9D+00, 6.5D-02, -1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.717333 4 C s 159 -27.448781 6 C s
43 -20.232321 2 C s 14 13.837367 1 C s
73 -12.072413 3 C px 74 11.747978 3 C py
72 -11.504861 3 C s 44 -11.124424 2 C px
102 -10.205060 4 C px 15 6.724251 1 C px
Vector 78 Occ=0.000000D+00 E= 2.843388D-01
MO Center= 2.8D-01, -1.8D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 76.237754 4 C py 16 -68.708457 1 C py
73 -60.974805 3 C px 131 59.650137 5 C px
160 59.379824 6 C px 44 -52.420763 2 C px
132 47.690611 5 C py 45 -43.509342 2 C py
74 38.568359 3 C py 161 -38.509337 6 C py
Vector 79 Occ=0.000000D+00 E= 2.864011D-01
MO Center= 1.0D+00, -1.7D-02, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 51.587221 4 C s 159 -26.333343 6 C s
43 -25.090549 2 C s 160 -12.587316 6 C px
132 -11.748658 5 C py 102 -10.489409 4 C px
15 9.636832 1 C px 131 -8.500665 5 C px
74 7.921400 3 C py 44 -5.918160 2 C px
Vector 80 Occ=0.000000D+00 E= 3.034719D-01
MO Center= -6.2D-01, -4.1D-02, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.523970 6 C s 43 -27.938070 2 C s
16 22.164527 1 C py 44 15.462774 2 C px
160 -11.956776 6 C px 74 -11.449959 3 C py
72 -10.892689 3 C s 264 7.865118 11 H s
131 7.597351 5 C px 132 -6.759365 5 C py
Vector 81 Occ=0.000000D+00 E= 3.051627D-01
MO Center= -2.2D-01, 2.1D-02, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.844062 1 C s 130 -14.285596 5 C s
43 13.226806 2 C s 45 11.296145 2 C py
73 10.940629 3 C px 72 -9.334252 3 C s
101 -9.077156 4 C s 132 8.934644 5 C py
74 -8.649168 3 C py 160 8.056330 6 C px
Vector 82 Occ=0.000000D+00 E= 3.116663D-01
MO Center= -8.1D-01, -2.1D-02, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.083207 4 C s 43 -10.001263 2 C s
15 9.839258 1 C px 159 -9.544157 6 C s
97 -8.382940 4 C s 14 7.274987 1 C s
244 7.141842 9 H s 73 -6.584595 3 C px
161 -5.617242 6 C py 72 -5.568902 3 C s
Vector 83 Occ=0.000000D+00 E= 3.192799D-01
MO Center= -6.4D-02, -6.9D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 8.214633 3 C py 45 -7.130012 2 C py
274 -6.469629 12 H s 161 6.162361 6 C py
264 -6.170939 11 H s 132 -5.817653 5 C py
284 5.603046 13 H s 131 5.052842 5 C px
254 5.053190 10 H s 160 4.996763 6 C px
Vector 84 Occ=0.000000D+00 E= 3.297270D-01
MO Center= -1.7D+00, -2.5D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.173076 5 C s 72 -43.821896 3 C s
43 43.484957 2 C s 159 -43.275123 6 C s
44 18.281504 2 C px 160 -16.041818 6 C px
161 -16.019097 6 C py 131 -14.975618 5 C px
45 -14.391266 2 C py 73 13.691024 3 C px
Vector 85 Occ=0.000000D+00 E= 3.411547D-01
MO Center= 1.4D-01, 2.4D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.364334 1 C px 101 7.785365 4 C s
244 7.071136 9 H s 160 -5.479081 6 C px
44 -4.321396 2 C px 243 4.269957 9 H s
159 -3.863258 6 C s 17 -2.666703 1 C pz
284 -2.639013 13 H s 74 2.525087 3 C py
Vector 86 Occ=0.000000D+00 E= 3.474951D-01
MO Center= 9.8D-01, 3.3D-02, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 63.891822 1 C s 72 -31.737875 3 C s
130 -30.735300 5 C s 101 20.825797 4 C s
15 17.096436 1 C px 102 -16.943368 4 C px
45 15.300868 2 C py 161 -14.673199 6 C py
131 13.244538 5 C px 73 12.723948 3 C px
Vector 87 Occ=0.000000D+00 E= 3.605644D-01
MO Center= 1.6D+00, 1.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 38.767192 4 C py 130 31.175371 5 C s
72 -27.315911 3 C s 73 -22.443245 3 C px
131 20.437189 5 C px 159 15.956770 6 C s
43 -14.184875 2 C s 44 -8.252676 2 C px
160 8.116929 6 C px 16 -6.694865 1 C py
Vector 88 Occ=0.000000D+00 E= 3.760802D-01
MO Center= 3.5D-01, 1.2D-02, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.264354 4 C s 14 31.645448 1 C s
15 16.697322 1 C px 43 -15.109491 2 C s
130 -14.548900 5 C s 72 -14.090590 3 C s
159 -13.620227 6 C s 244 7.880247 9 H s
132 -7.703389 5 C py 74 6.770606 3 C py
Vector 89 Occ=0.000000D+00 E= 3.847299D-01
MO Center= -7.6D-01, -9.7D-03, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.821070 3 C s 130 -44.952137 5 C s
159 25.337034 6 C s 43 -24.561811 2 C s
74 -24.573693 3 C py 132 -24.394679 5 C py
103 -19.997681 4 C py 45 17.472924 2 C py
161 17.061596 6 C py 264 9.502460 11 H s
Vector 90 Occ=0.000000D+00 E= 3.894500D-01
MO Center= 2.0D+00, 8.5D-02, -1.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.406808 4 C s 159 -5.226940 6 C s
188 -4.098036 7 O s 208 -3.808365 8 Na s
240 3.541242 8 Na dzz 235 3.401060 8 Na dxx
131 -3.304764 5 C px 43 -3.256676 2 C s
72 -3.146617 3 C s 238 2.974845 8 Na dyy
Vector 91 Occ=0.000000D+00 E= 4.094902D-01
MO Center= 2.5D-01, -2.9D-03, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.218959 4 C py 72 -10.670606 3 C s
130 10.595882 5 C s 43 -10.486665 2 C s
159 9.811748 6 C s 161 5.783635 6 C py
73 -5.479275 3 C px 45 5.352251 2 C py
131 4.766944 5 C px 132 4.483642 5 C py
Vector 92 Occ=0.000000D+00 E= 4.187596D-01
MO Center= 9.6D-01, 4.6D-02, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.195397 4 C s 14 27.107534 1 C s
159 -20.194286 6 C s 43 -19.312224 2 C s
188 -10.999155 7 O s 72 -10.940204 3 C s
130 -10.917681 5 C s 161 -7.092649 6 C py
45 6.178522 2 C py 15 5.869143 1 C px
Vector 93 Occ=0.000000D+00 E= 4.360073D-01
MO Center= 1.6D+00, 6.9D-02, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.888903 3 C s 130 -32.496388 5 C s
16 -12.533495 1 C py 160 12.501383 6 C px
44 -12.133355 2 C px 131 10.294430 5 C px
73 -10.040486 3 C px 159 9.334654 6 C s
43 -9.090011 2 C s 45 -6.356055 2 C py
Vector 94 Occ=0.000000D+00 E= 4.447541D-01
MO Center= -1.0D+00, -5.0D-02, 5.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.609103 1 C s 126 3.777950 5 C s
68 3.702512 3 C s 101 -3.662810 4 C s
39 3.115486 2 C s 155 3.070353 6 C s
97 2.343166 4 C s 14 -2.178727 1 C s
6 -2.084769 1 C s 35 -1.518201 2 C s
Vector 95 Occ=0.000000D+00 E= 4.526156D-01
MO Center= -9.9D-02, 2.0D-02, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.562907 4 C s 14 34.482997 1 C s
102 -15.713741 4 C px 159 -14.369639 6 C s
72 -14.204197 3 C s 43 -13.883771 2 C s
130 -13.670754 5 C s 15 10.803003 1 C px
161 -9.711340 6 C py 45 9.656514 2 C py
Vector 96 Occ=0.000000D+00 E= 4.712464D-01
MO Center= 1.6D+00, 1.4D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.716119 1 C s 101 -12.971630 4 C s
73 10.481120 3 C px 130 -7.937034 5 C s
43 7.790110 2 C s 131 6.991364 5 C px
159 6.710403 6 C s 97 6.428080 4 C s
44 5.834899 2 C px 102 -5.711438 4 C px
Vector 97 Occ=0.000000D+00 E= 4.756652D-01
MO Center= -6.5D-01, -9.9D-02, 3.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.228759 3 C s 126 6.137053 5 C s
130 -5.515252 5 C s 39 -5.479518 2 C s
159 -4.845585 6 C s 68 -4.400176 3 C s
155 4.342416 6 C s 43 3.619259 2 C s
14 -3.549012 1 C s 131 -3.421922 5 C px
Vector 98 Occ=0.000000D+00 E= 4.894482D-01
MO Center= -1.0D+00, -6.3D-02, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.715769 4 C s 159 -13.666867 6 C s
43 -13.109662 2 C s 97 -10.563941 4 C s
14 -7.109397 1 C s 73 -5.840900 3 C px
15 5.755126 1 C px 160 -5.298680 6 C px
44 -5.223764 2 C px 131 -5.067025 5 C px
Vector 99 Occ=0.000000D+00 E= 5.162632D-01
MO Center= -1.1D+00, 1.6D-01, 5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.579382 4 C py 130 16.858904 5 C s
72 -15.393758 3 C s 132 9.337129 5 C py
74 8.759482 3 C py 73 -8.271169 3 C px
131 8.072435 5 C px 159 6.024761 6 C s
45 -5.495979 2 C py 161 -4.999071 6 C py
center of mass
--------------
x = 0.35489667 y = 0.00765741 z = -0.13765700
moments of inertia (a.u.)
------------------
754.760185232742 -30.014970142178 571.282066765549
-30.014970142178 1536.073579848680 19.124261081811
571.282066765549 19.124261081811 1412.107588984569
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 1.666826 -5.439495 -5.439495 12.545816
1 0 1 0 -0.027332 -0.064209 -0.064209 0.101086
1 0 0 1 -3.267544 -0.075073 -0.075073 -3.117399
2 2 0 0 -28.521588 -303.825618 -303.825618 579.129649
2 1 1 0 -0.282474 -7.558806 -7.558806 14.835138
2 1 0 1 -14.822585 137.954882 137.954882 -290.732348
2 0 2 0 -33.989984 -112.095305 -112.095305 190.200626
2 0 1 1 -0.335739 4.851877 4.851877 -10.039493
2 0 0 2 -23.040794 -120.218653 -120.218653 217.396512
Line search:
step= 1.00 grad=-2.6D-04 hess= 1.3D-04 energy= -469.300545 mode=accept
new step= 1.00 predicted energy= -469.300545
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.15194603 -0.11356538 0.80099289
2 C 6.0000 -1.52417017 1.12361831 0.65673167
3 C 6.0000 -0.16531095 1.20929525 0.38256289
4 C 6.0000 0.63066251 0.04673344 0.22366578
5 C 6.0000 -0.02663962 -1.19950779 0.38601700
6 C 6.0000 -1.38650116 -1.27076676 0.66021946
7 O 8.0000 1.90459151 0.12069890 -0.07743535
8 Na 11.0000 2.31165224 0.05665300 -2.07414564
9 H 1.0000 -3.21011656 -0.17414908 1.01354075
10 H 1.0000 -2.09908284 2.03502581 0.76926609
11 H 1.0000 0.31597202 2.17407811 0.27775744
12 H 1.0000 0.56309897 -2.10304290 0.28747995
13 H 1.0000 -1.85238558 -2.24203607 0.77624591
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 341.7357386492
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
12.5458155199 0.1010861089 -3.1173989187
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.36400E-07
Largest S eigenvalue : 8.36400E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.36D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 13241.3
Time prior to 1st pass: 13241.3
Grid integrated density: 60.000081887726
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3005449599 -8.11D+02 3.58D-06 7.73D-08 13308.0
Grid integrated density: 60.000081888573
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -469.3005449269 3.30D-08 2.47D-06 3.12D-07 13374.6
Total DFT energy = -469.300544926902
One electron energy = -1323.820995102942
Coulomb energy = 570.406640100528
Exchange-Corr. energy = -57.621928573694
Nuclear repulsion energy = 341.735738649206
Numeric. integr. density = 60.000081888573
Total iterative time = 133.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248866D+00
MO Center= 2.3D+00, 5.6D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658610 8 Na s 207 0.455400 8 Na s
205 -0.276347 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185998D+00
MO Center= 2.3D+00, 5.7D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.627353 8 Na px 210 0.468381 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.185645D+00
MO Center= 2.3D+00, 5.7D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633065 8 Na py 211 0.472573 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.183244D+00
MO Center= 2.3D+00, 5.7D-02, -2.1D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.624156 8 Na pz 212 0.467653 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.426954D-01
MO Center= 1.5D+00, 9.5D-02, -8.9D-03, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467254 7 O s 184 0.371855 7 O s
93 0.192414 4 C s 97 0.166006 4 C s
176 -0.161944 7 O s
Vector 14 Occ=2.000000D+00 E=-8.042774D-01
MO Center= -9.7D-01, -4.8D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.236057 2 C s 151 0.236673 6 C s
6 0.232698 1 C s 64 0.177243 3 C s
122 0.177971 5 C s
Vector 15 Occ=2.000000D+00 E=-7.086912D-01
MO Center= -7.8D-01, -3.4D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255839 2 C s 151 -0.255112 6 C s
64 0.244901 3 C s 122 -0.244763 5 C s
Vector 16 Occ=2.000000D+00 E=-6.816485D-01
MO Center= -7.5D-01, -3.5D-02, 5.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293893 1 C s 93 -0.232634 4 C s
64 -0.185630 3 C s 122 -0.185280 5 C s
180 0.163749 7 O s 184 0.154594 7 O s
Vector 17 Occ=2.000000D+00 E=-5.695176D-01
MO Center= -6.7D-01, -3.0D-02, 5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.204788 2 C s 151 -0.204764 6 C s
72 0.202852 3 C s 130 -0.203530 5 C s
64 -0.199228 3 C s 122 0.198796 5 C s
103 -0.153247 4 C py
Vector 18 Occ=2.000000D+00 E=-5.475928D-01
MO Center= -7.6D-01, -3.4D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247808 4 C s 6 0.211792 1 C s
Vector 19 Occ=2.000000D+00 E=-4.730762D-01
MO Center= -1.0D+00, -5.5D-02, 5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.163707 1 C px
Vector 20 Occ=2.000000D+00 E=-4.225532D-01
MO Center= -6.2D-01, -2.1D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184553 4 C py 8 0.169503 1 C py
103 0.168047 4 C py 130 0.167203 5 C s
72 -0.165006 3 C s 152 0.165073 6 C px
36 -0.158533 2 C px 65 0.154020 3 C px
Vector 21 Occ=2.000000D+00 E=-4.201747D-01
MO Center= -4.4D-01, -2.2D-02, 4.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.185449 4 C s
Vector 22 Occ=2.000000D+00 E=-3.844075D-01
MO Center= -8.2D-01, -3.6D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153866 6 C py
Vector 23 Occ=2.000000D+00 E=-3.795393D-01
MO Center= 2.5D-01, 2.1D-02, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.223847 7 O px 94 0.207661 4 C px
185 -0.184539 7 O px 7 0.158878 1 C px
177 -0.157561 7 O px 184 -0.154679 7 O s
Vector 24 Occ=2.000000D+00 E=-3.569621D-01
MO Center= 3.3D-01, 2.7D-02, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.250571 4 C s 96 0.212360 4 C pz
183 0.180912 7 O pz 187 0.167624 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.245702D-01
MO Center= -9.0D-01, -3.7D-02, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.169681 1 C px 152 -0.156401 6 C px
36 -0.155261 2 C px 65 0.151934 3 C px
123 0.151266 5 C px
Vector 26 Occ=2.000000D+00 E=-3.154801D-01
MO Center= -6.2D-01, -1.7D-02, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.220834 5 C s 72 0.218635 3 C s
103 -0.210369 4 C py 8 0.180581 1 C py
37 -0.155340 2 C py 153 -0.150259 6 C py
Vector 27 Occ=2.000000D+00 E=-2.875266D-01
MO Center= -3.4D-01, -1.1D-02, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223308 7 O pz 187 0.211771 7 O pz
9 -0.188011 1 C pz 179 0.154397 7 O pz
38 -0.151318 2 C pz 154 -0.151816 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.207987D-01
MO Center= -7.4D-01, -3.1D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196723 2 C pz 154 -0.195968 6 C pz
67 0.190246 3 C pz 125 -0.190320 5 C pz
129 -0.167156 5 C pz 71 0.165666 3 C pz
42 0.163201 2 C pz 158 -0.162375 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.137080D-01
MO Center= 1.5D+00, 9.3D-02, -4.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.525830 5 C s 72 0.510001 3 C s
186 -0.385962 7 O py 182 -0.377578 7 O py
103 -0.372649 4 C py 178 -0.264799 7 O py
99 0.205362 4 C py 73 0.201276 3 C px
131 -0.181211 5 C px
Vector 30 Occ=2.000000D+00 E=-1.673067D-01
MO Center= -2.3D-02, 8.3D-03, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.425423 4 C s 187 0.238836 7 O pz
183 0.233112 7 O pz 9 0.198839 1 C pz
13 0.194507 1 C pz 179 0.161527 7 O pz
159 -0.159779 6 C s 43 -0.158602 2 C s
67 -0.159236 3 C pz 125 -0.158668 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.754812D-02
MO Center= 2.6D+00, 3.6D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.004215 8 Na s 101 -0.686780 4 C s
43 0.347143 2 C s 159 0.325139 6 C s
209 0.300902 8 Na s 207 -0.203887 8 Na s
14 -0.190016 1 C s 188 -0.189227 7 O s
221 -0.174487 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.000772D-02
MO Center= 2.4D+00, 1.6D-02, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.924225 4 C py 72 1.906826 3 C s
130 -1.801211 5 C s 131 -1.041250 5 C px
43 1.031802 2 C s 73 1.009080 3 C px
159 -0.979022 6 C s 274 0.683503 12 H s
264 -0.672374 11 H s 223 0.478419 8 Na py
Vector 33 Occ=0.000000D+00 E=-6.860799D-03
MO Center= 2.2D+00, 3.9D-02, -2.6D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.518264 8 Na px 219 0.403944 8 Na px
222 0.386468 8 Na px 264 0.216383 11 H s
209 -0.184682 8 Na s 274 0.178192 12 H s
14 0.172115 1 C s
Vector 34 Occ=0.000000D+00 E=-6.586384D-06
MO Center= 3.1D+00, -5.4D-02, -5.6D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.153783 8 Na s 209 -1.044916 8 Na s
14 -0.988071 1 C s 228 -0.705829 8 Na pz
208 -0.646077 8 Na s 102 0.568534 4 C px
72 0.521129 3 C s 130 0.450596 5 C s
161 0.331980 6 C py 45 -0.318015 2 C py
Vector 35 Occ=0.000000D+00 E= 5.970481D-03
MO Center= 1.1D+00, 8.5D-02, 6.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.095649 1 C s 102 -1.361900 4 C px
72 -1.347448 3 C s 130 -1.266703 5 C s
225 0.903412 8 Na s 15 0.841249 1 C px
131 0.768583 5 C px 73 0.732295 3 C px
159 -0.688087 6 C s 244 0.657413 9 H s
Vector 36 Occ=0.000000D+00 E= 1.422884D-02
MO Center= 1.2D+00, 1.0D-01, -1.3D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.357615 3 C s 130 -2.305043 5 C s
227 -1.324502 8 Na py 43 -1.307190 2 C s
159 1.305982 6 C s 223 0.946816 8 Na py
103 -0.742240 4 C py 74 -0.541659 3 C py
132 -0.499268 5 C py 161 0.397369 6 C py
Vector 37 Occ=0.000000D+00 E= 1.713947D-02
MO Center= 2.6D+00, 4.9D-02, -1.6D+00, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.642756 4 C s 226 1.545018 8 Na px
222 -1.522239 8 Na px 14 1.025911 1 C s
159 -0.724858 6 C s 43 -0.700304 2 C s
244 -0.540243 9 H s 130 -0.430776 5 C s
209 0.408820 8 Na s 72 -0.309046 3 C s
Vector 38 Occ=0.000000D+00 E= 2.341866D-02
MO Center= 2.8D-01, -5.3D-02, -3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.200434 3 C s 223 1.137073 8 Na py
227 -0.973743 8 Na py 130 -0.937018 5 C s
103 -0.872908 4 C py 159 -0.564855 6 C s
131 -0.555752 5 C px 274 0.525040 12 H s
264 -0.504792 11 H s 75 0.486845 3 C pz
Vector 39 Occ=0.000000D+00 E= 2.542894D-02
MO Center= 1.2D+00, 4.8D-02, -2.1D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.611114 1 C s 102 -2.668545 4 C px
130 -2.287177 5 C s 72 -2.220379 3 C s
224 2.213913 8 Na pz 45 1.588986 2 C py
161 -1.471761 6 C py 228 -1.364762 8 Na pz
73 1.299304 3 C px 131 1.242631 5 C px
Vector 40 Occ=0.000000D+00 E= 3.270389D-02
MO Center= -6.4D-01, -2.0D-01, -1.4D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.727176 3 C s 130 -4.671938 5 C s
284 4.045825 13 H s 254 -3.753056 10 H s
161 2.667126 6 C py 159 -2.459318 6 C s
274 2.252632 12 H s 45 2.234835 2 C py
264 -2.235631 11 H s 43 2.198323 2 C s
Vector 41 Occ=0.000000D+00 E= 3.403911D-02
MO Center= -3.3D-01, 1.9D-02, -4.1D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.691169 4 C s 244 4.195513 9 H s
43 -3.989525 2 C s 159 -3.547783 6 C s
15 3.405620 1 C px 132 -2.039455 5 C py
74 1.950142 3 C py 254 1.869831 10 H s
274 -1.613383 12 H s 284 1.497333 13 H s
Vector 42 Occ=0.000000D+00 E= 4.109591D-02
MO Center= -6.6D-01, -2.1D-02, -4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.553730 4 C s 159 -2.921812 6 C s
43 -2.869296 2 C s 14 2.623371 1 C s
15 2.474491 1 C px 244 2.169459 9 H s
264 -1.745080 11 H s 274 -1.696597 12 H s
132 -1.565169 5 C py 74 1.533943 3 C py
Vector 43 Occ=0.000000D+00 E= 4.442599D-02
MO Center= 5.0D-02, 3.1D-02, 5.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.497786 4 C s 14 6.601920 1 C s
15 5.054883 1 C px 274 -4.534659 12 H s
264 -4.304937 11 H s 244 3.748913 9 H s
74 2.956515 3 C py 132 -2.957984 5 C py
102 -2.918387 4 C px 43 -2.895897 2 C s
Vector 44 Occ=0.000000D+00 E= 5.560257D-02
MO Center= -1.6D-01, -5.3D-03, 2.5D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.933289 2 C s 159 -11.924752 6 C s
72 -9.059651 3 C s 130 8.842534 5 C s
274 8.124424 12 H s 264 -7.964578 11 H s
74 7.429520 3 C py 132 6.988082 5 C py
161 -6.472810 6 C py 45 -5.929149 2 C py
Vector 45 Occ=0.000000D+00 E= 6.274755D-02
MO Center= 1.1D+00, 6.1D-02, -1.8D+00, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.277179 9 H s 254 -3.551634 10 H s
15 3.431905 1 C px 284 -3.304001 13 H s
209 2.651492 8 Na s 130 -2.510589 5 C s
45 2.291954 2 C py 264 2.200601 11 H s
72 -2.066872 3 C s 161 -2.071144 6 C py
Vector 46 Occ=0.000000D+00 E= 7.132481D-02
MO Center= -3.9D-01, -4.0D-02, -4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.317725 10 H s 284 -4.199371 13 H s
244 4.155255 9 H s 264 3.808085 11 H s
274 3.823548 12 H s 161 -2.975685 6 C py
209 -2.989425 8 Na s 45 2.885156 2 C py
15 2.786889 1 C px 72 -2.351865 3 C s
Vector 47 Occ=0.000000D+00 E= 7.896652D-02
MO Center= 2.3D+00, 2.1D-01, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.470698 4 C s 14 3.833758 1 C s
43 -3.761227 2 C s 223 2.279042 8 Na py
72 -2.112767 3 C s 130 -2.017647 5 C s
73 -1.799139 3 C px 103 1.730013 4 C py
44 -1.475829 2 C px 222 -1.434697 8 Na px
Vector 48 Occ=0.000000D+00 E= 7.926107D-02
MO Center= 2.0D+00, -1.5D-01, -2.3D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.642597 4 C s 14 7.445694 1 C s
159 -4.647917 6 C s 72 -4.399875 3 C s
130 -3.832747 5 C s 15 2.568433 1 C px
43 -2.391685 2 C s 45 2.329675 2 C py
222 -2.314464 8 Na px 161 -2.236537 6 C py
Vector 49 Occ=0.000000D+00 E= 9.119342D-02
MO Center= 5.6D-01, 6.0D-03, 9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.180153 1 C s 72 -6.551390 3 C s
102 -5.700880 4 C px 130 -5.288829 5 C s
131 3.323585 5 C px 73 2.891382 3 C px
161 -2.813314 6 C py 45 2.776216 2 C py
104 2.718923 4 C pz 15 2.545613 1 C px
Vector 50 Occ=0.000000D+00 E= 9.882057D-02
MO Center= 1.7D+00, 6.5D-02, -1.1D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.066262 4 C s 14 5.490026 1 C s
159 -4.878462 6 C s 43 -4.569585 2 C s
130 -3.047049 5 C s 15 2.285071 1 C px
208 -2.242154 8 Na s 221 -2.149627 8 Na pz
224 2.108761 8 Na pz 209 2.071468 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.015057D-01
MO Center= -2.6D-01, 5.5D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -12.508347 5 C s 72 12.119938 3 C s
103 -10.410900 4 C py 73 4.970322 3 C px
131 -4.194675 5 C px 132 -2.890667 5 C py
43 2.714308 2 C s 74 -2.614420 3 C py
159 -2.159723 6 C s 75 -1.710074 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.047834D-01
MO Center= -1.6D-01, -9.8D-02, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.376936 8 Na s 14 -2.650031 1 C s
159 -2.380846 6 C s 101 2.196706 4 C s
264 -2.009367 11 H s 274 -1.991521 12 H s
284 1.824185 13 H s 254 1.800345 10 H s
72 1.553468 3 C s 43 -1.544495 2 C s
Vector 53 Occ=0.000000D+00 E= 1.161458D-01
MO Center= 3.4D-01, -6.3D-03, 6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.645024 1 C s 101 20.214462 4 C s
72 -12.149519 3 C s 130 -10.836917 5 C s
102 -10.084272 4 C px 159 -8.913401 6 C s
43 -8.369533 2 C s 15 7.583180 1 C px
161 -5.668329 6 C py 45 5.468222 2 C py
Vector 54 Occ=0.000000D+00 E= 1.264435D-01
MO Center= -1.1D+00, -9.1D-03, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.279422 4 C py 159 8.878667 6 C s
43 -7.621230 2 C s 160 5.769566 6 C px
44 -5.691233 2 C px 73 -5.448062 3 C px
131 5.356087 5 C px 284 2.937573 13 H s
254 -2.571223 10 H s 264 2.070845 11 H s
Vector 55 Occ=0.000000D+00 E= 1.363274D-01
MO Center= -2.2D+00, -1.8D-01, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.637020 4 C s 43 -20.129116 2 C s
159 -18.795507 6 C s 15 11.274333 1 C px
244 9.632728 9 H s 132 -8.903213 5 C py
14 7.958901 1 C s 130 -7.802823 5 C s
74 6.761249 3 C py 131 -5.792540 5 C px
Vector 56 Occ=0.000000D+00 E= 1.397279D-01
MO Center= -1.1D+00, 7.4D-03, 5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -47.616410 5 C s 72 46.983215 3 C s
103 -21.874936 4 C py 159 17.943038 6 C s
43 -17.222974 2 C s 45 11.473795 2 C py
161 11.405486 6 C py 74 -11.102682 3 C py
132 -11.150247 5 C py 254 -8.025536 10 H s
Vector 57 Occ=0.000000D+00 E= 1.459128D-01
MO Center= -8.1D-01, -2.3D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.737503 5 C s 72 -10.760297 3 C s
43 10.386804 2 C s 159 -10.058412 6 C s
103 8.140322 4 C py 16 -7.424700 1 C py
74 6.184437 3 C py 132 6.112437 5 C py
284 5.536049 13 H s 44 -5.327973 2 C px
Vector 58 Occ=0.000000D+00 E= 1.475861D-01
MO Center= -9.2D-01, 1.5D-02, 3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.630498 1 C px 101 -5.896374 4 C s
244 5.311043 9 H s 131 5.189015 5 C px
274 -4.231299 12 H s 264 -4.121438 11 H s
104 4.051681 4 C pz 73 3.945518 3 C px
74 3.347431 3 C py 75 -3.194711 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.518584D-01
MO Center= -2.1D-01, 3.0D-02, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.710848 1 C s 101 14.934028 4 C s
15 7.096231 1 C px 130 -6.401080 5 C s
274 -6.387076 12 H s 45 5.942177 2 C py
264 -5.596545 11 H s 72 -4.974413 3 C s
161 -4.857981 6 C py 254 -4.772916 10 H s
Vector 60 Occ=0.000000D+00 E= 1.550315D-01
MO Center= -7.8D-01, -4.5D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.089919 1 C s 43 -18.426909 2 C s
130 -17.814598 5 C s 101 16.001785 4 C s
45 7.846083 2 C py 15 6.769300 1 C px
132 -6.036527 5 C py 102 -5.294768 4 C px
274 -4.506208 12 H s 131 4.130212 5 C px
Vector 61 Occ=0.000000D+00 E= 1.553437D-01
MO Center= 3.4D-01, -3.4D-02, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.642432 6 C s 43 -35.450126 2 C s
72 32.322987 3 C s 130 -25.602395 5 C s
74 -15.171698 3 C py 161 14.474611 6 C py
132 -13.172100 5 C py 264 11.060244 11 H s
45 10.773944 2 C py 274 -10.585386 12 H s
Vector 62 Occ=0.000000D+00 E= 1.601621D-01
MO Center= -3.8D-01, 3.0D-02, 7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.721632 4 C py 73 -9.740086 3 C px
131 9.355866 5 C px 72 -7.649760 3 C s
130 7.114374 5 C s 16 -6.170354 1 C py
44 -4.673518 2 C px 160 4.616475 6 C px
75 3.607236 3 C pz 133 -2.882011 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.631489D-01
MO Center= -8.0D-01, 3.8D-02, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.825452 1 C s 15 9.237330 1 C px
72 -6.722566 3 C s 73 5.072545 3 C px
102 -4.993156 4 C px 131 4.971169 5 C px
101 4.838722 4 C s 244 4.628896 9 H s
104 -3.948341 4 C pz 161 -3.550501 6 C py
Vector 64 Occ=0.000000D+00 E= 1.765148D-01
MO Center= 2.9D-01, 9.2D-03, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.669696 1 C s 130 -8.294367 5 C s
72 -7.965565 3 C s 102 4.954702 4 C px
44 4.377116 2 C px 160 3.824605 6 C px
188 -3.082020 7 O s 97 1.850108 4 C s
10 -1.725206 1 C s 43 1.571459 2 C s
Vector 65 Occ=0.000000D+00 E= 1.773026D-01
MO Center= 1.9D-01, 4.3D-01, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.618818 3 C s 14 -13.393868 1 C s
103 -12.702972 4 C py 159 -12.582345 6 C s
101 11.809573 4 C s 131 -11.611970 5 C px
45 -7.289068 2 C py 160 -7.222347 6 C px
264 -6.410475 11 H s 74 5.545313 3 C py
Vector 66 Occ=0.000000D+00 E= 1.778686D-01
MO Center= 8.0D-02, -3.9D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.905180 4 C py 130 14.485561 5 C s
73 -14.194123 3 C px 43 -13.749151 2 C s
101 9.928057 4 C s 131 9.097358 5 C px
14 -7.876776 1 C s 44 -7.483548 2 C px
274 -7.079259 12 H s 161 6.298470 6 C py
Vector 67 Occ=0.000000D+00 E= 1.881595D-01
MO Center= -1.2D+00, -5.9D-02, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.431079 4 C s 15 9.921360 1 C px
244 8.614440 9 H s 254 -8.381654 10 H s
284 -8.312873 13 H s 161 -7.959165 6 C py
14 7.888336 1 C s 45 7.775546 2 C py
130 -7.583186 5 C s 274 6.469051 12 H s
Vector 68 Occ=0.000000D+00 E= 1.947956D-01
MO Center= -5.8D-01, -3.8D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.671168 5 C s 72 -35.072173 3 C s
103 24.099915 4 C py 132 14.857900 5 C py
74 14.304736 3 C py 73 -13.707750 3 C px
43 -12.062839 2 C s 159 10.782910 6 C s
131 9.840395 5 C px 16 8.654771 1 C py
Vector 69 Occ=0.000000D+00 E= 1.994132D-01
MO Center= -2.3D-01, -7.6D-02, -3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.040130 1 C s 72 -30.179559 3 C s
130 -22.192607 5 C s 160 17.321889 6 C px
131 15.601851 5 C px 44 14.554959 2 C px
159 12.095525 6 C s 101 -11.620573 4 C s
45 11.097183 2 C py 161 -10.786105 6 C py
Vector 70 Occ=0.000000D+00 E= 2.192140D-01
MO Center= 2.5D-02, 8.5D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.749609 2 C s 159 -65.148342 6 C s
103 -51.900033 4 C py 73 37.148241 3 C px
131 -29.745943 5 C px 130 -25.691225 5 C s
72 21.964317 3 C s 132 -12.789516 5 C py
74 -12.685770 3 C py 44 11.878642 2 C px
Vector 71 Occ=0.000000D+00 E= 2.237766D-01
MO Center= -5.4D-01, -5.9D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.890605 4 C s 159 -28.123584 6 C s
43 -12.510005 2 C s 131 -11.922377 5 C px
132 -9.456717 5 C py 160 -7.874566 6 C px
103 -6.403734 4 C py 14 5.614744 1 C s
74 5.541744 3 C py 44 -5.388962 2 C px
Vector 72 Occ=0.000000D+00 E= 2.339503D-01
MO Center= -4.8D-01, -2.7D-02, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 68.729194 1 C s 101 68.501495 4 C s
72 -37.398051 3 C s 159 -36.642244 6 C s
43 -32.054589 2 C s 130 -31.313742 5 C s
15 17.396192 1 C px 102 -15.942640 4 C px
74 9.973332 3 C py 161 -9.814390 6 C py
Vector 73 Occ=0.000000D+00 E= 2.403763D-01
MO Center= 2.9D-02, -3.6D-03, -1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.416419 4 C s 14 -30.797210 1 C s
72 22.650614 3 C s 159 -21.245040 6 C s
43 -16.209881 2 C s 130 16.116633 5 C s
44 -14.908907 2 C px 73 -14.778620 3 C px
131 -14.701915 5 C px 160 -13.853152 6 C px
Vector 74 Occ=0.000000D+00 E= 2.598983D-01
MO Center= 5.4D-01, 3.4D-02, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -83.654092 5 C s 72 79.717192 3 C s
43 -39.150504 2 C s 159 35.642601 6 C s
160 31.204367 6 C px 44 -30.548988 2 C px
16 -25.880645 1 C py 131 20.972770 5 C px
73 -20.149796 3 C px 45 -6.032489 2 C py
Vector 75 Occ=0.000000D+00 E= 2.606272D-01
MO Center= -1.1D-01, -8.2D-03, -2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 71.941169 1 C py 103 -70.311092 4 C py
160 -64.283632 6 C px 73 63.808895 3 C px
44 60.836188 2 C px 131 -58.281784 5 C px
45 39.750223 2 C py 132 -36.360616 5 C py
161 31.281099 6 C py 74 -28.876679 3 C py
Vector 76 Occ=0.000000D+00 E= 2.640365D-01
MO Center= 4.0D-01, 4.7D-02, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.945230 1 C s 101 -21.784958 4 C s
159 18.954984 6 C s 131 18.154191 5 C px
73 14.910737 3 C px 130 -14.290123 5 C s
43 11.590427 2 C s 72 -11.613631 3 C s
45 10.316777 2 C py 160 9.512896 6 C px
Vector 77 Occ=0.000000D+00 E= 2.723079D-01
MO Center= 1.9D+00, 6.5D-02, -1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.711795 4 C s 159 -27.443092 6 C s
43 -20.230501 2 C s 14 13.841243 1 C s
73 -12.067365 3 C px 74 11.746168 3 C py
72 -11.503349 3 C s 44 -11.121206 2 C px
102 -10.205548 4 C px 15 6.723314 1 C px
Vector 78 Occ=0.000000D+00 E= 2.843354D-01
MO Center= 2.8D-01, -1.8D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 76.245370 4 C py 16 -68.716652 1 C py
73 -60.984713 3 C px 131 59.655201 5 C px
160 59.384363 6 C px 44 -52.430505 2 C px
132 47.691153 5 C py 45 -43.514546 2 C py
74 38.573972 3 C py 161 -38.512977 6 C py
Vector 79 Occ=0.000000D+00 E= 2.863970D-01
MO Center= 1.0D+00, -1.7D-02, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 51.594411 4 C s 159 -26.334125 6 C s
43 -25.097110 2 C s 160 -12.601075 6 C px
132 -11.759271 5 C py 102 -10.489321 4 C px
15 9.634805 1 C px 131 -8.516574 5 C px
74 7.911170 3 C py 44 -5.904954 2 C px
Vector 80 Occ=0.000000D+00 E= 3.034758D-01
MO Center= -6.2D-01, -4.1D-02, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.530632 6 C s 43 -27.937253 2 C s
16 22.167196 1 C py 44 15.467211 2 C px
160 -11.955639 6 C px 74 -11.457573 3 C py
72 -10.886132 3 C s 264 7.866759 11 H s
131 7.596333 5 C px 132 -6.761386 5 C py
Vector 81 Occ=0.000000D+00 E= 3.051646D-01
MO Center= -2.2D-01, 2.1D-02, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.841358 1 C s 130 -14.285570 5 C s
43 13.241897 2 C s 45 11.293181 2 C py
73 10.943314 3 C px 72 -9.330998 3 C s
101 -9.088041 4 C s 132 8.939992 5 C py
74 -8.646113 3 C py 160 8.062680 6 C px
Vector 82 Occ=0.000000D+00 E= 3.116717D-01
MO Center= -8.1D-01, -2.1D-02, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.075713 4 C s 43 -9.999678 2 C s
15 9.832178 1 C px 159 -9.537319 6 C s
97 -8.384230 4 C s 14 7.269213 1 C s
244 7.137962 9 H s 73 -6.585367 3 C px
161 -5.616212 6 C py 72 -5.567473 3 C s
Vector 83 Occ=0.000000D+00 E= 3.192783D-01
MO Center= -6.3D-02, -7.0D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 8.212816 3 C py 45 -7.126424 2 C py
274 -6.470958 12 H s 161 6.163511 6 C py
264 -6.169936 11 H s 132 -5.819635 5 C py
284 5.604072 13 H s 131 5.056401 5 C px
254 5.051041 10 H s 160 4.999085 6 C px
Vector 84 Occ=0.000000D+00 E= 3.297348D-01
MO Center= -1.7D+00, -2.5D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.180106 5 C s 72 -43.827537 3 C s
43 43.486430 2 C s 159 -43.275921 6 C s
44 18.281121 2 C px 160 -16.040149 6 C px
161 -16.020225 6 C py 131 -14.973233 5 C px
45 -14.394247 2 C py 73 13.689072 3 C px
Vector 85 Occ=0.000000D+00 E= 3.411554D-01
MO Center= 1.4D-01, 2.4D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.366676 1 C px 101 7.788012 4 C s
244 7.072706 9 H s 160 -5.480218 6 C px
44 -4.323304 2 C px 243 4.271023 9 H s
159 -3.864081 6 C s 17 -2.667093 1 C pz
284 -2.639663 13 H s 74 2.524267 3 C py
Vector 86 Occ=0.000000D+00 E= 3.474957D-01
MO Center= 9.8D-01, 3.3D-02, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 63.892358 1 C s 72 -31.739538 3 C s
130 -30.734632 5 C s 101 20.827567 4 C s
15 17.095659 1 C px 102 -16.943630 4 C px
45 15.301741 2 C py 161 -14.674991 6 C py
131 13.244091 5 C px 73 12.721819 3 C px
Vector 87 Occ=0.000000D+00 E= 3.605588D-01
MO Center= 1.6D+00, 1.0D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 38.768065 4 C py 130 31.177861 5 C s
72 -27.315754 3 C s 73 -22.443669 3 C px
131 20.436953 5 C px 159 15.958236 6 C s
43 -14.184598 2 C s 44 -8.252816 2 C px
160 8.116722 6 C px 16 -6.694674 1 C py
Vector 88 Occ=0.000000D+00 E= 3.760801D-01
MO Center= 3.5D-01, 1.2D-02, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.270637 4 C s 14 31.654670 1 C s
15 16.700995 1 C px 43 -15.110066 2 C s
130 -14.552177 5 C s 72 -14.096161 3 C s
159 -13.624642 6 C s 244 7.881895 9 H s
132 -7.703195 5 C py 74 6.772098 3 C py
Vector 89 Occ=0.000000D+00 E= 3.847367D-01
MO Center= -7.6D-01, -9.7D-03, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.815717 3 C s 130 -44.948442 5 C s
159 25.328455 6 C s 43 -24.554372 2 C s
74 -24.572508 3 C py 132 -24.393571 5 C py
103 -19.999710 4 C py 45 17.472037 2 C py
161 17.059418 6 C py 264 9.501538 11 H s
Vector 90 Occ=0.000000D+00 E= 3.894443D-01
MO Center= 2.0D+00, 8.5D-02, -1.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.403592 4 C s 159 -5.227436 6 C s
188 -4.097482 7 O s 208 -3.808303 8 Na s
240 3.541190 8 Na dzz 235 3.401123 8 Na dxx
131 -3.304301 5 C px 43 -3.253609 2 C s
72 -3.150504 3 C s 238 2.974850 8 Na dyy
Vector 91 Occ=0.000000D+00 E= 4.094907D-01
MO Center= 2.5D-01, -2.8D-03, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.215438 4 C py 72 -10.658285 3 C s
130 10.582950 5 C s 43 -10.491249 2 C s
159 9.815647 6 C s 161 5.784464 6 C py
73 -5.480846 3 C px 45 5.352827 2 C py
131 4.768771 5 C px 132 4.481257 5 C py
Vector 92 Occ=0.000000D+00 E= 4.187583D-01
MO Center= 9.7D-01, 4.6D-02, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.191036 4 C s 14 27.101823 1 C s
159 -20.192532 6 C s 43 -19.310515 2 C s
188 -10.998941 7 O s 72 -10.938082 3 C s
130 -10.915109 5 C s 161 -7.091460 6 C py
45 6.177257 2 C py 15 5.867271 1 C px
Vector 93 Occ=0.000000D+00 E= 4.360022D-01
MO Center= 1.6D+00, 6.9D-02, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.892371 3 C s 130 -32.500254 5 C s
16 -12.533276 1 C py 160 12.500524 6 C px
44 -12.132614 2 C px 131 10.293366 5 C px
73 -10.039022 3 C px 159 9.333296 6 C s
43 -9.088809 2 C s 45 -6.356131 2 C py
Vector 94 Occ=0.000000D+00 E= 4.447633D-01
MO Center= -1.0D+00, -5.0D-02, 5.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.608810 1 C s 126 3.778823 5 C s
68 3.702950 3 C s 101 -3.662730 4 C s
39 3.115052 2 C s 155 3.070356 6 C s
97 2.343548 4 C s 14 -2.178711 1 C s
6 -2.084557 1 C s 35 -1.518072 2 C s
Vector 95 Occ=0.000000D+00 E= 4.526176D-01
MO Center= -9.9D-02, 2.0D-02, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.568158 4 C s 14 34.485072 1 C s
102 -15.715013 4 C px 159 -14.372078 6 C s
72 -14.206061 3 C s 43 -13.886227 2 C s
130 -13.670735 5 C s 15 10.803792 1 C px
161 -9.711717 6 C py 45 9.657219 2 C py
Vector 96 Occ=0.000000D+00 E= 4.712394D-01
MO Center= 1.6D+00, 1.4D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.714982 1 C s 101 -12.976475 4 C s
73 10.480679 3 C px 130 -7.933268 5 C s
43 7.789690 2 C s 131 6.992872 5 C px
159 6.715017 6 C s 97 6.428752 4 C s
44 5.835971 2 C px 102 -5.710609 4 C px
Vector 97 Occ=0.000000D+00 E= 4.756684D-01
MO Center= -6.5D-01, -9.9D-02, 3.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.229606 3 C s 126 6.135974 5 C s
130 -5.522181 5 C s 39 -5.478166 2 C s
159 -4.839791 6 C s 68 -4.403657 3 C s
155 4.343784 6 C s 43 3.621057 2 C s
14 -3.540915 1 C s 131 -3.417769 5 C px
Vector 98 Occ=0.000000D+00 E= 4.894542D-01
MO Center= -1.0D+00, -6.3D-02, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.714685 4 C s 159 -13.667372 6 C s
43 -13.109107 2 C s 97 -10.564061 4 C s
14 -7.110365 1 C s 73 -5.841301 3 C px
15 5.754294 1 C px 160 -5.298066 6 C px
44 -5.223394 2 C px 131 -5.067382 5 C px
Vector 99 Occ=0.000000D+00 E= 5.162718D-01
MO Center= -1.1D+00, 1.6D-01, 5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.582529 4 C py 130 16.861852 5 C s
72 -15.399220 3 C s 132 9.339252 5 C py
74 8.760381 3 C py 73 -8.273273 3 C px
131 8.073970 5 C px 159 6.023256 6 C s
45 -5.496942 2 C py 161 -5.000441 6 C py
center of mass
--------------
x = 0.35489667 y = 0.00765741 z = -0.13765700
moments of inertia (a.u.)
------------------
754.760185232742 -30.014970142178 571.282066765549
-30.014970142178 1536.073579848680 19.124261081811
571.282066765549 19.124261081811 1412.107588984569
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 1.666204 -5.439806 -5.439806 12.545816
1 0 1 0 -0.027185 -0.064136 -0.064136 0.101086
1 0 0 1 -3.267153 -0.074877 -0.074877 -3.117399
2 2 0 0 -28.520733 -303.825191 -303.825191 579.129649
2 1 1 0 -0.282477 -7.558807 -7.558807 14.835138
2 1 0 1 -14.823081 137.954634 137.954634 -290.732348
2 0 2 0 -33.990919 -112.095772 -112.095772 190.200626
2 0 1 1 -0.335617 4.851938 4.851938 -10.039493
2 0 0 2 -23.040712 -120.218612 -120.218612 217.396512
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.066588 -0.214607 1.513657 0.000063 0.000067 0.000847
2 C -2.880264 2.123331 1.241043 -0.000704 0.000418 -0.000949
3 C -0.312392 2.285237 0.722939 0.001850 0.000678 0.000676
4 C 1.191779 0.088313 0.422667 0.002032 0.000130 -0.000943
5 C -0.050342 -2.266741 0.729466 0.001606 -0.000572 0.000786
6 C -2.620107 -2.401401 1.247634 -0.000496 -0.000631 -0.000930
7 O 3.599156 0.228088 -0.146332 -0.003577 -0.000163 0.001121
8 Na 4.368389 0.107059 -3.919567 -0.000833 0.000018 0.000485
9 H -6.066241 -0.329094 1.915314 -0.000001 0.000002 -0.000231
10 H -3.966691 3.845641 1.453702 0.000260 0.000104 0.000098
11 H 0.597101 4.108412 0.524885 -0.000234 -0.000017 -0.000537
12 H 1.064103 -3.974175 0.543258 -0.000236 0.000051 -0.000522
13 H -3.500501 -4.236834 1.466892 0.000271 -0.000084 0.000100
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 172.86 |
----------------------------------------
| WALL | 0.15 | 173.10 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -469.30054493 -1.4D-04 0.00297 0.00048 0.01214 0.05363 13613.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39483 0.00055
2 Stretch 1 6 1.39457 0.00061
3 Stretch 1 9 1.08101 -0.00004
4 Stretch 2 3 1.38889 0.00026
5 Stretch 2 10 1.08344 -0.00004
6 Stretch 3 4 1.41788 -0.00028
7 Stretch 3 11 1.08325 -0.00007
8 Stretch 4 5 1.41828 -0.00007
9 Stretch 4 7 1.31112 -0.00297
10 Stretch 4 8 2.84706 -0.00150
11 Stretch 5 6 1.38906 0.00013
12 Stretch 5 12 1.08346 -0.00012
13 Stretch 6 13 1.08345 -0.00003
14 Stretch 7 8 2.03879 0.00037
15 Bend 1 2 3 121.02930 -0.00020
16 Bend 1 2 10 119.77348 0.00024
17 Bend 1 6 5 120.97701 -0.00024
18 Bend 1 6 13 119.80458 0.00026
19 Bend 2 1 6 118.58957 -0.00003
20 Bend 2 1 9 120.70469 0.00001
21 Bend 2 3 4 121.38525 -0.00021
22 Bend 2 3 11 120.57935 0.00005
23 Bend 3 2 10 119.19431 -0.00004
24 Bend 3 4 5 116.58154 0.00084
25 Bend 3 4 7 121.66436 -0.00046
26 Bend 3 4 8 114.77453 -0.00048
27 Bend 4 3 11 118.03432 0.00016
28 Bend 4 5 6 121.42499 -0.00017
29 Bend 4 5 12 118.04129 0.00013
30 Bend 4 7 8 114.65389 0.00048
31 Bend 4 8 7 24.74226 -0.00090
32 Bend 5 4 7 121.74664 -0.00039
33 Bend 5 4 8 111.65907 -0.00043
34 Bend 5 6 13 119.21499 -0.00002
35 Bend 6 1 9 120.70530 0.00002
36 Bend 6 5 12 120.53354 0.00004
37 Bend 7 4 8 40.60384 0.00042
38 Torsion 1 2 3 4 0.74804 0.00007
39 Torsion 1 2 3 11 -179.63673 -0.00012
40 Torsion 1 6 5 4 -0.74620 -0.00006
41 Torsion 1 6 5 12 179.41096 0.00013
42 Torsion 2 1 6 5 0.18466 0.00013
43 Torsion 2 1 6 13 179.50634 0.00009
44 Torsion 2 3 4 5 -1.24178 -0.00001
45 Torsion 2 3 4 7 177.78106 -0.00002
46 Torsion 2 3 4 8 132.03078 -0.00030
47 Torsion 3 2 1 6 -0.18570 -0.00014
48 Torsion 3 2 1 9 -179.94787 0.00003
49 Torsion 3 4 5 6 1.24138 0.00001
50 Torsion 3 4 5 12 -178.91199 -0.00018
51 Torsion 3 4 7 8 -92.12063 0.00002
52 Torsion 3 4 8 7 110.48370 -0.00017
53 Torsion 4 3 2 10 -179.87336 0.00002
54 Torsion 4 5 6 13 179.92818 -0.00002
55 Torsion 5 4 3 11 179.13350 0.00018
56 Torsion 5 4 7 8 86.85175 0.00002
57 Torsion 5 4 8 7 -113.99185 0.00015
58 Torsion 5 6 1 9 179.94683 -0.00003
59 Torsion 6 1 2 10 -179.56074 -0.00009
60 Torsion 6 5 4 7 -177.78060 0.00002
61 Torsion 6 5 4 8 -133.41697 0.00033
62 Torsion 7 4 3 11 -1.84365 0.00017
63 Torsion 7 4 5 12 2.06603 -0.00017
64 Torsion 8 4 3 11 -47.59394 -0.00011
65 Torsion 8 4 5 12 46.42966 0.00014
66 Torsion 9 1 2 10 0.67709 0.00008
67 Torsion 9 1 6 13 -0.73149 -0.00007
68 Torsion 10 2 3 11 -0.25813 -0.00017
69 Torsion 12 5 6 13 0.08534 0.00018
Limiting step in negative mode 1 eval=-4.6D-04 grad=-6.3D-04 step= 9.0D-02
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.25792E-07
Largest S eigenvalue : 8.25792E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.26D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 13576.3
Time prior to 1st pass: 13576.3
Grid integrated density: 60.000083423255
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3005656067 -8.11D+02 4.54D-04 3.83D-04 13642.6
Grid integrated density: 60.000083416092
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -469.3006417452 -7.61D-05 4.13D-05 1.49D-05 13709.0
Grid integrated density: 60.000083419161
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -469.3006427838 -1.04D-06 1.95D-05 1.39D-05 13775.3
Grid integrated density: 60.000083415784
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -469.3006441167 -1.33D-06 4.35D-06 1.64D-06 13841.6
Grid integrated density: 60.000083415204
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -469.3006442593 -1.43D-07 2.30D-06 1.92D-07 13907.9
Total DFT energy = -469.300644259271
One electron energy = -1323.062539103071
Coulomb energy = 570.036113751119
Exchange-Corr. energy = -57.621071958645
Nuclear repulsion energy = 341.346853051326
Numeric. integr. density = 60.000083415204
Total iterative time = 331.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248407D+00
MO Center= 2.4D+00, 5.7D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658603 8 Na s 207 0.455414 8 Na s
205 -0.276345 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185543D+00
MO Center= 2.4D+00, 5.7D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.624305 8 Na px 210 0.466106 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.185184D+00
MO Center= 2.4D+00, 5.7D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.632978 8 Na py 211 0.472508 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182785D+00
MO Center= 2.3D+00, 5.8D-02, -2.1D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.621187 8 Na pz 212 0.465428 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.411092D-01
MO Center= 1.5D+00, 9.5D-02, -1.7D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467639 7 O s 184 0.372362 7 O s
93 0.191977 4 C s 97 0.167861 4 C s
176 -0.162037 7 O s
Vector 14 Occ=2.000000D+00 E=-8.042623D-01
MO Center= -9.7D-01, -4.8D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.236003 2 C s 151 0.236597 6 C s
6 0.232785 1 C s 64 0.177212 3 C s
122 0.177899 5 C s
Vector 15 Occ=2.000000D+00 E=-7.083502D-01
MO Center= -7.9D-01, -3.4D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255942 2 C s 151 -0.255180 6 C s
64 0.244906 3 C s 122 -0.244863 5 C s
Vector 16 Occ=2.000000D+00 E=-6.817912D-01
MO Center= -7.5D-01, -3.4D-02, 5.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293533 1 C s 93 -0.233212 4 C s
64 -0.185721 3 C s 122 -0.185297 5 C s
180 0.164003 7 O s 184 0.154267 7 O s
Vector 17 Occ=2.000000D+00 E=-5.692325D-01
MO Center= -6.8D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.204696 2 C s 151 -0.204645 6 C s
130 -0.201025 5 C s 64 -0.199639 3 C s
72 0.200427 3 C s 122 0.199219 5 C s
103 -0.151402 4 C py
Vector 18 Occ=2.000000D+00 E=-5.474086D-01
MO Center= -7.6D-01, -3.4D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247936 4 C s 6 0.212105 1 C s
Vector 19 Occ=2.000000D+00 E=-4.730264D-01
MO Center= -1.0D+00, -5.5D-02, 5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.163468 1 C px
Vector 20 Occ=2.000000D+00 E=-4.222764D-01
MO Center= -6.2D-01, -2.0D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184495 4 C py 8 0.169039 1 C py
103 0.166217 4 C py 152 0.165204 6 C px
130 0.162969 5 C s 72 -0.160784 3 C s
36 -0.158902 2 C px 65 0.154594 3 C px
Vector 21 Occ=2.000000D+00 E=-4.198254D-01
MO Center= -4.4D-01, -2.3D-02, 4.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.184497 4 C s
Vector 22 Occ=2.000000D+00 E=-3.839144D-01
MO Center= -8.3D-01, -3.6D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154078 6 C py
Vector 23 Occ=2.000000D+00 E=-3.794949D-01
MO Center= 2.4D-01, 2.1D-02, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.223698 7 O px 94 0.207573 4 C px
185 -0.185489 7 O px 7 0.158696 1 C px
177 -0.157368 7 O px 184 -0.152601 7 O s
Vector 24 Occ=2.000000D+00 E=-3.561896D-01
MO Center= 3.1D-01, 2.6D-02, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.240182 4 C s 96 0.211659 4 C pz
183 0.179600 7 O pz 187 0.166481 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.244439D-01
MO Center= -9.0D-01, -3.7D-02, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.169654 1 C px 152 -0.155901 6 C px
36 -0.154710 2 C px 65 0.151835 3 C px
123 0.151202 5 C px 181 0.150012 7 O px
Vector 26 Occ=2.000000D+00 E=-3.148491D-01
MO Center= -6.2D-01, -1.7D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.217151 5 C s 72 0.214802 3 C s
103 -0.212946 4 C py 8 0.180486 1 C py
37 -0.155229 2 C py 153 -0.150138 6 C py
Vector 27 Occ=2.000000D+00 E=-2.870927D-01
MO Center= -3.3D-01, -1.0D-02, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224504 7 O pz 187 0.213042 7 O pz
9 -0.187532 1 C pz 179 0.155251 7 O pz
38 -0.150387 2 C pz 154 -0.150826 6 C pz
Vector 28 Occ=2.000000D+00 E=-2.204028D-01
MO Center= -7.5D-01, -3.2D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196676 2 C pz 154 -0.195956 6 C pz
67 0.190233 3 C pz 125 -0.190312 5 C pz
129 -0.167004 5 C pz 71 0.165513 3 C pz
42 0.163361 2 C pz 158 -0.162586 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.138365D-01
MO Center= 1.5D+00, 9.4D-02, -1.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.516153 5 C s 72 0.500103 3 C s
186 -0.386292 7 O py 103 -0.376065 4 C py
182 -0.377893 7 O py 178 -0.265052 7 O py
73 0.207211 3 C px 99 0.205832 4 C py
131 -0.187077 5 C px
Vector 30 Occ=2.000000D+00 E=-1.673685D-01
MO Center= -2.2D-02, 8.6D-03, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.414927 4 C s 187 0.238648 7 O pz
183 0.233341 7 O pz 9 0.198312 1 C pz
13 0.193656 1 C pz 179 0.161694 7 O pz
208 -0.160082 8 Na s 67 -0.158846 3 C pz
125 -0.158295 5 C pz 159 -0.156994 6 C s
Vector 31 Occ=0.000000D+00 E=-7.760181D-02
MO Center= 2.7D+00, 3.6D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.000763 8 Na s 101 -0.676325 4 C s
43 0.343384 2 C s 159 0.323120 6 C s
209 0.300864 8 Na s 207 -0.203567 8 Na s
14 -0.201557 1 C s 188 -0.191298 7 O s
221 -0.175927 8 Na pz
Vector 32 Occ=0.000000D+00 E=-9.957585D-03
MO Center= 2.4D+00, 1.4D-02, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.936846 4 C py 72 1.914936 3 C s
130 -1.808587 5 C s 43 1.053758 2 C s
131 -1.049030 5 C px 73 1.015588 3 C px
159 -1.000695 6 C s 274 0.690460 12 H s
264 -0.678806 11 H s 223 0.479069 8 Na py
Vector 33 Occ=0.000000D+00 E=-6.862518D-03
MO Center= 2.3D+00, 4.0D-02, -2.6D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.515448 8 Na px 219 0.404423 8 Na px
222 0.384837 8 Na px 14 0.253811 1 C s
264 0.209848 11 H s 209 -0.181435 8 Na s
72 -0.176752 3 C s 274 0.170411 12 H s
131 0.154232 5 C px
Vector 34 Occ=0.000000D+00 E=-2.491272D-05
MO Center= 3.2D+00, -5.3D-02, -5.6D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.140449 8 Na s 209 -1.039081 8 Na s
14 -1.025592 1 C s 228 -0.706187 8 Na pz
208 -0.650686 8 Na s 102 0.600674 4 C px
72 0.539303 3 C s 130 0.463879 5 C s
161 0.344219 6 C py 45 -0.329695 2 C py
Vector 35 Occ=0.000000D+00 E= 5.949710D-03
MO Center= 1.1D+00, 8.6D-02, 6.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.116548 1 C s 102 -1.363032 4 C px
72 -1.352532 3 C s 130 -1.268808 5 C s
225 0.920612 8 Na s 15 0.846471 1 C px
131 0.771773 5 C px 73 0.735687 3 C px
159 -0.693812 6 C s 244 0.659389 9 H s
Vector 36 Occ=0.000000D+00 E= 1.447717D-02
MO Center= 1.3D+00, 1.1D-01, -1.3D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.407846 3 C s 130 -2.353158 5 C s
227 -1.348235 8 Na py 43 -1.284141 2 C s
159 1.289323 6 C s 223 0.976403 8 Na py
103 -0.788608 4 C py 74 -0.543689 3 C py
132 -0.501187 5 C py 161 0.399366 6 C py
Vector 37 Occ=0.000000D+00 E= 1.716446D-02
MO Center= 2.6D+00, 4.6D-02, -1.6D+00, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.582623 4 C s 226 1.543014 8 Na px
222 -1.521510 8 Na px 14 0.950013 1 C s
159 -0.698501 6 C s 43 -0.686577 2 C s
244 -0.539989 9 H s 209 0.409167 8 Na s
130 -0.405498 5 C s 73 -0.323567 3 C px
Vector 38 Occ=0.000000D+00 E= 2.358076D-02
MO Center= 2.2D-01, -5.6D-02, -2.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.178867 3 C s 223 1.104053 8 Na py
227 -0.938023 8 Na py 130 -0.883916 5 C s
103 -0.840158 4 C py 159 -0.583096 6 C s
131 -0.558418 5 C px 274 0.531362 12 H s
264 -0.504737 11 H s 75 0.497557 3 C pz
Vector 39 Occ=0.000000D+00 E= 2.532441D-02
MO Center= 1.3D+00, 5.0D-02, -2.1D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.600698 1 C s 102 -2.655126 4 C px
130 -2.275644 5 C s 72 -2.197853 3 C s
224 2.190886 8 Na pz 45 1.584793 2 C py
161 -1.465042 6 C py 228 -1.362191 8 Na pz
73 1.311908 3 C px 131 1.250458 5 C px
Vector 40 Occ=0.000000D+00 E= 3.279024D-02
MO Center= -6.3D-01, -2.2D-01, -1.3D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.758475 3 C s 130 -4.721646 5 C s
284 4.044932 13 H s 254 -3.721954 10 H s
161 2.663783 6 C py 159 -2.485514 6 C s
264 -2.255856 11 H s 274 2.260074 12 H s
45 2.217572 2 C py 44 -2.183603 2 C px
Vector 41 Occ=0.000000D+00 E= 3.406881D-02
MO Center= -2.8D-01, 3.5D-02, -4.2D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.738005 4 C s 244 4.160542 9 H s
43 -4.044691 2 C s 159 -3.562042 6 C s
15 3.382054 1 C px 132 -2.025759 5 C py
74 1.931431 3 C py 254 1.899823 10 H s
274 -1.604855 12 H s 284 1.462114 13 H s
Vector 42 Occ=0.000000D+00 E= 4.134859D-02
MO Center= -6.7D-01, -2.2D-02, -2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.439040 4 C s 159 -2.904991 6 C s
43 -2.848867 2 C s 14 2.486537 1 C s
15 2.433272 1 C px 244 2.162284 9 H s
264 -1.718384 11 H s 274 -1.669034 12 H s
132 -1.545445 5 C py 74 1.514507 3 C py
Vector 43 Occ=0.000000D+00 E= 4.457080D-02
MO Center= 4.9D-02, 3.3D-02, 5.5D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.597889 4 C s 14 6.588559 1 C s
15 5.086047 1 C px 274 -4.572211 12 H s
264 -4.335627 11 H s 244 3.784228 9 H s
132 -3.002035 5 C py 43 -2.982349 2 C s
74 2.992949 3 C py 159 -2.947375 6 C s
Vector 44 Occ=0.000000D+00 E= 5.573120D-02
MO Center= -1.8D-01, -4.9D-03, 2.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.884477 2 C s 159 -11.883551 6 C s
72 -9.137856 3 C s 130 8.914653 5 C s
274 8.108307 12 H s 264 -7.948272 11 H s
74 7.459043 3 C py 132 7.022522 5 C py
161 -6.502525 6 C py 45 -5.951398 2 C py
Vector 45 Occ=0.000000D+00 E= 6.279418D-02
MO Center= 1.1D+00, 6.4D-02, -1.8D+00, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.305758 9 H s 254 -3.591247 10 H s
15 3.437162 1 C px 284 -3.327835 13 H s
209 2.623473 8 Na s 130 -2.480384 5 C s
45 2.322016 2 C py 264 2.232307 11 H s
161 -2.076278 6 C py 72 -2.020039 3 C s
Vector 46 Occ=0.000000D+00 E= 7.155327D-02
MO Center= -3.8D-01, -4.5D-02, -4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.276829 10 H s 284 -4.165627 13 H s
244 4.113589 9 H s 274 3.807203 12 H s
264 3.777611 11 H s 209 -2.998683 8 Na s
161 -2.940747 6 C py 45 2.832299 2 C py
15 2.739791 1 C px 72 -2.305110 3 C s
Vector 47 Occ=0.000000D+00 E= 7.897431D-02
MO Center= 2.4D+00, 1.6D-01, -2.4D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.208329 2 C s 101 -3.012701 4 C s
223 -2.492726 8 Na py 14 -2.379927 1 C s
73 1.955870 3 C px 103 -1.953260 4 C py
131 -1.510033 5 C px 74 -1.467118 3 C py
220 1.464039 8 Na py 44 1.450281 2 C px
Vector 48 Occ=0.000000D+00 E= 7.937855D-02
MO Center= 2.0D+00, -9.5D-02, -2.3D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.020535 4 C s 14 7.674383 1 C s
159 -4.520540 6 C s 72 -4.486028 3 C s
130 -3.998918 5 C s 43 -2.917417 2 C s
15 2.748022 1 C px 222 -2.519754 8 Na px
161 -2.357325 6 C py 45 2.338102 2 C py
Vector 49 Occ=0.000000D+00 E= 9.124473D-02
MO Center= 5.5D-01, 5.3D-03, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.431136 1 C s 72 -6.713450 3 C s
102 -5.770175 4 C px 130 -5.399390 5 C s
131 3.346252 5 C px 73 2.901642 3 C px
161 -2.879684 6 C py 45 2.838623 2 C py
104 2.715501 4 C pz 15 2.609221 1 C px
Vector 50 Occ=0.000000D+00 E= 9.884578D-02
MO Center= 1.6D+00, 6.5D-02, -1.0D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.001706 4 C s 14 5.451331 1 C s
159 -4.864275 6 C s 43 -4.517538 2 C s
130 -3.000719 5 C s 15 2.279451 1 C px
208 -2.246423 8 Na s 221 -2.143565 8 Na pz
224 2.089330 8 Na pz 209 2.050375 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.017470D-01
MO Center= -2.6D-01, 5.8D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -12.161732 5 C s 72 11.751659 3 C s
103 -10.299404 4 C py 73 5.011848 3 C px
131 -4.225430 5 C px 43 3.055345 2 C s
132 -2.717921 5 C py 74 -2.456795 3 C py
159 -2.454974 6 C s 75 -1.746862 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.046194D-01
MO Center= -1.1D-01, -1.0D-01, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.382890 8 Na s 14 -2.741664 1 C s
159 -2.419304 6 C s 101 2.167210 4 C s
264 -1.985257 11 H s 274 -1.956520 12 H s
284 1.830912 13 H s 254 1.808920 10 H s
72 1.607931 3 C s 43 -1.531828 2 C s
Vector 53 Occ=0.000000D+00 E= 1.161721D-01
MO Center= 3.4D-01, -6.0D-03, 6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.465155 1 C s 101 19.730323 4 C s
72 -12.045754 3 C s 130 -10.686739 5 C s
102 -10.034384 4 C px 159 -8.783469 6 C s
43 -8.225144 2 C s 15 7.520117 1 C px
161 -5.637891 6 C py 45 5.430251 2 C py
Vector 54 Occ=0.000000D+00 E= 1.266973D-01
MO Center= -1.1D+00, -5.5D-03, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.381394 4 C py 159 8.603577 6 C s
43 -7.271319 2 C s 160 5.709061 6 C px
44 -5.606049 2 C px 73 -5.400112 3 C px
131 5.296044 5 C px 284 2.882169 13 H s
254 -2.500193 10 H s 264 1.987989 11 H s
Vector 55 Occ=0.000000D+00 E= 1.362942D-01
MO Center= -2.2D+00, -1.8D-01, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.743057 4 C s 43 -20.317299 2 C s
159 -18.961570 6 C s 15 11.198447 1 C px
244 9.574610 9 H s 132 -8.918062 5 C py
14 7.858744 1 C s 130 -7.773288 5 C s
74 6.702559 3 C py 131 -5.942414 5 C px
Vector 56 Occ=0.000000D+00 E= 1.396891D-01
MO Center= -1.1D+00, 1.6D-02, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -47.963579 5 C s 72 47.304162 3 C s
103 -22.256029 4 C py 159 17.972751 6 C s
43 -17.153770 2 C s 45 11.546280 2 C py
161 11.433217 6 C py 74 -11.261270 3 C py
132 -11.301267 5 C py 254 -7.986966 10 H s
Vector 57 Occ=0.000000D+00 E= 1.459608D-01
MO Center= -8.3D-01, -2.4D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.185016 5 C s 72 -10.205616 3 C s
43 10.016039 2 C s 159 -9.679406 6 C s
103 8.077260 4 C py 16 -7.433676 1 C py
74 6.084252 3 C py 132 5.984670 5 C py
284 5.657003 13 H s 44 -5.482063 2 C px
Vector 58 Occ=0.000000D+00 E= 1.475732D-01
MO Center= -9.8D-01, 2.2D-02, 4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.645163 1 C px 101 -5.712785 4 C s
244 5.337158 9 H s 131 5.099652 5 C px
274 -4.115556 12 H s 264 -3.942358 11 H s
73 3.891710 3 C px 104 3.808182 4 C pz
74 3.238114 3 C py 254 3.114869 10 H s
Vector 59 Occ=0.000000D+00 E= 1.521346D-01
MO Center= -1.7D-01, 9.0D-03, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.941351 1 C s 101 15.197297 4 C s
15 7.506076 1 C px 130 -6.689624 5 C s
274 -6.664449 12 H s 45 5.984048 2 C py
264 -5.683942 11 H s 72 -4.855957 3 C s
161 -4.738075 6 C py 254 -4.740422 10 H s
Vector 60 Occ=0.000000D+00 E= 1.550967D-01
MO Center= -7.1D-01, -1.3D-02, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.165430 2 C s 14 19.766063 1 C s
130 -19.149928 5 C s 101 15.459042 4 C s
45 8.354649 2 C py 15 6.571739 1 C px
132 -6.597854 5 C py 159 5.997486 6 C s
102 -5.179765 4 C px 274 -4.919442 12 H s
Vector 61 Occ=0.000000D+00 E= 1.553645D-01
MO Center= 3.0D-01, -3.9D-02, 1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.471495 6 C s 43 -34.548389 2 C s
72 32.690191 3 C s 130 -24.891842 5 C s
74 -15.140367 3 C py 161 14.477958 6 C py
132 -12.903855 5 C py 264 11.014612 11 H s
274 -10.392530 12 H s 45 10.233092 2 C py
Vector 62 Occ=0.000000D+00 E= 1.604468D-01
MO Center= -3.8D-01, 3.1D-02, 7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.863092 4 C py 73 -9.788397 3 C px
131 9.354561 5 C px 72 -7.701175 3 C s
130 7.120355 5 C s 16 -6.325940 1 C py
44 -4.695829 2 C px 160 4.667602 6 C px
75 3.587647 3 C pz 133 -2.824188 5 C pz
Vector 63 Occ=0.000000D+00 E= 1.632773D-01
MO Center= -8.2D-01, 3.6D-02, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.880792 1 C s 15 9.120460 1 C px
72 -6.839433 3 C s 73 4.995960 3 C px
102 -4.895941 4 C px 131 4.866309 5 C px
101 4.668188 4 C s 244 4.553546 9 H s
104 -3.981342 4 C pz 161 -3.542201 6 C py
Vector 64 Occ=0.000000D+00 E= 1.759247D-01
MO Center= 3.1D-01, 3.6D-02, -4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.285202 1 C s 72 -11.458076 3 C s
130 -10.336462 5 C s 160 5.463545 6 C px
44 5.089725 2 C px 101 -5.063015 4 C s
45 3.355394 2 C py 102 3.094886 4 C px
161 -2.790338 6 C py 159 2.597949 6 C s
Vector 65 Occ=0.000000D+00 E= 1.775828D-01
MO Center= 9.6D-02, 3.1D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 15.705050 4 C py 131 13.123248 5 C px
159 13.154539 6 C s 72 -13.015161 3 C s
101 -9.068886 4 C s 73 -7.138294 3 C px
264 6.583964 11 H s 45 6.297194 2 C py
160 6.183401 6 C px 14 6.077397 1 C s
Vector 66 Occ=0.000000D+00 E= 1.781213D-01
MO Center= 1.5D-01, -2.9D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 15.777457 4 C py 73 -13.326390 3 C px
130 12.727009 5 C s 43 -12.645558 2 C s
101 11.076310 4 C s 131 7.209431 5 C px
274 -6.524664 12 H s 44 -6.456870 2 C px
161 6.216383 6 C py 14 -5.894454 1 C s
Vector 67 Occ=0.000000D+00 E= 1.884401D-01
MO Center= -1.2D+00, -5.4D-02, 7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.097762 4 C s 15 9.918037 1 C px
244 8.611879 9 H s 254 -8.395159 10 H s
284 -8.314422 13 H s 14 7.907593 1 C s
161 -7.913957 6 C py 45 7.768537 2 C py
130 -7.696837 5 C s 274 6.481538 12 H s
Vector 68 Occ=0.000000D+00 E= 1.945007D-01
MO Center= -5.7D-01, -4.1D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.957044 5 C s 72 -34.254479 3 C s
103 23.751492 4 C py 132 14.818543 5 C py
74 14.279111 3 C py 73 -13.708282 3 C px
43 -12.008497 2 C s 159 10.649845 6 C s
131 9.772772 5 C px 16 8.401043 1 C py
Vector 69 Occ=0.000000D+00 E= 1.992673D-01
MO Center= -2.3D-01, -7.9D-02, -3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.664662 1 C s 72 -30.125489 3 C s
130 -21.961424 5 C s 160 17.356113 6 C px
131 15.582022 5 C px 44 14.554553 2 C px
159 12.387239 6 C s 101 -12.052204 4 C s
45 10.936487 2 C py 161 -10.698670 6 C py
Vector 70 Occ=0.000000D+00 E= 2.192959D-01
MO Center= 2.3D-02, 8.7D-02, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 75.166625 2 C s 159 -65.506727 6 C s
103 -52.452873 4 C py 73 37.690733 3 C px
131 -30.271693 5 C px 130 -25.678327 5 C s
72 21.984564 3 C s 132 -13.085526 5 C py
74 -12.916639 3 C py 44 12.244513 2 C px
Vector 71 Occ=0.000000D+00 E= 2.243018D-01
MO Center= -5.3D-01, -5.6D-02, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.601071 4 C s 159 -28.277920 6 C s
43 -13.368817 2 C s 131 -11.418735 5 C px
132 -9.361484 5 C py 14 8.447862 1 C s
160 -7.446864 6 C px 103 -6.140103 4 C py
74 5.617427 3 C py 130 -5.559302 5 C s
Vector 72 Occ=0.000000D+00 E= 2.340000D-01
MO Center= -4.7D-01, -2.9D-02, 5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.734461 1 C s 101 67.113140 4 C s
72 -36.595968 3 C s 159 -36.159674 6 C s
43 -31.490493 2 C s 130 -30.534599 5 C s
15 17.135367 1 C px 102 -15.619956 4 C px
74 9.880517 3 C py 161 -9.714548 6 C py
Vector 73 Occ=0.000000D+00 E= 2.406686D-01
MO Center= 4.5D-02, -3.3D-03, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.233900 4 C s 14 -33.689157 1 C s
72 24.265530 3 C s 159 -20.392353 6 C s
130 17.577231 5 C s 43 -15.081929 2 C s
44 -15.038898 2 C px 73 -14.880726 3 C px
131 -14.940750 5 C px 160 -14.037819 6 C px
Vector 74 Occ=0.000000D+00 E= 2.590894D-01
MO Center= -9.2D-01, -5.4D-02, -3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 73.621507 1 C py 160 -69.642747 6 C px
44 66.194860 2 C px 73 63.205177 3 C px
131 -59.384843 5 C px 103 -57.721251 4 C py
72 -51.071128 3 C s 130 51.319075 5 C s
45 36.379543 2 C py 132 -29.365117 5 C py
Vector 75 Occ=0.000000D+00 E= 2.604496D-01
MO Center= 1.4D+00, 7.3D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -69.425682 5 C s 72 64.991124 3 C s
103 -37.812054 4 C py 43 -32.792857 2 C s
159 28.860614 6 C s 132 -20.727570 5 C py
74 -17.940890 3 C py 45 14.351427 2 C py
73 14.014230 3 C px 16 12.752460 1 C py
Vector 76 Occ=0.000000D+00 E= 2.633710D-01
MO Center= 4.5D-01, 6.0D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.582434 1 C s 101 -25.629154 4 C s
159 21.077941 6 C s 131 17.310008 5 C px
73 16.797018 3 C px 130 -14.008531 5 C s
43 13.164757 2 C s 45 11.076467 2 C py
72 -10.976691 3 C s 160 8.573373 6 C px
Vector 77 Occ=0.000000D+00 E= 2.726048D-01
MO Center= 1.9D+00, 5.9D-02, -1.5D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.028385 4 C s 159 -26.990611 6 C s
43 -19.863831 2 C s 14 16.203581 1 C s
72 -12.404419 3 C s 74 11.755192 3 C py
73 -11.166586 3 C px 102 -10.699457 4 C px
44 -10.609581 2 C px 15 6.888952 1 C px
Vector 78 Occ=0.000000D+00 E= 2.854732D-01
MO Center= 2.6D-01, -1.2D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -76.326491 4 C py 16 70.528940 1 C py
73 62.733453 3 C px 131 -60.230844 5 C px
160 -60.382005 6 C px 44 55.130263 2 C px
132 -46.981627 5 C py 45 44.261194 2 C py
74 -39.710545 3 C py 161 38.933072 6 C py
Vector 79 Occ=0.000000D+00 E= 2.860734D-01
MO Center= 1.0D+00, -7.9D-02, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 52.994480 4 C s 43 -27.399687 2 C s
159 -25.847872 6 C s 160 -18.773083 6 C px
132 -16.754885 5 C py 131 -14.482533 5 C px
16 11.238375 1 C py 103 -10.977155 4 C py
102 -10.316238 4 C px 15 9.643775 1 C px
Vector 80 Occ=0.000000D+00 E= 3.037614D-01
MO Center= -6.1D-01, -5.8D-02, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.988083 6 C s 43 -27.383193 2 C s
16 20.970939 1 C py 44 14.668457 2 C px
72 -11.835993 3 C s 160 -10.990111 6 C px
74 -10.663935 3 C py 131 8.653051 5 C px
264 7.734253 11 H s 130 6.526610 5 C s
Vector 81 Occ=0.000000D+00 E= 3.056615D-01
MO Center= -2.2D-01, 4.0D-02, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.552518 1 C s 130 -14.869309 5 C s
43 12.800775 2 C s 45 11.887586 2 C py
73 11.525875 3 C px 72 -10.207500 3 C s
74 -8.523524 3 C py 132 8.420987 5 C py
101 -8.186859 4 C s 160 7.754222 6 C px
Vector 82 Occ=0.000000D+00 E= 3.118025D-01
MO Center= -7.3D-01, -1.6D-02, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.155204 4 C s 43 -10.222661 2 C s
159 -9.811795 6 C s 15 9.664334 1 C px
97 -8.451618 4 C s 73 -7.276443 3 C px
244 7.112047 9 H s 44 -5.674519 2 C px
161 -4.859861 6 C py 14 4.782853 1 C s
Vector 83 Occ=0.000000D+00 E= 3.196623D-01
MO Center= -1.3D-01, -8.0D-02, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 8.388364 3 C py 45 -7.525659 2 C py
274 -6.621299 12 H s 161 6.530782 6 C py
264 -6.303173 11 H s 132 -5.959501 5 C py
284 5.884193 13 H s 254 5.304031 10 H s
131 5.129378 5 C px 160 5.088697 6 C px
Vector 84 Occ=0.000000D+00 E= 3.298844D-01
MO Center= -1.7D+00, -2.2D-02, 7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.997057 5 C s 72 -44.564957 3 C s
43 43.812525 2 C s 159 -43.643767 6 C s
44 18.394544 2 C px 160 -16.168683 6 C px
161 -15.985615 6 C py 131 -15.066019 5 C px
45 -14.386069 2 C py 73 13.726747 3 C px
Vector 85 Occ=0.000000D+00 E= 3.413740D-01
MO Center= 2.2D-01, 3.2D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.974665 1 C px 101 6.947400 4 C s
244 6.813820 9 H s 160 -5.350891 6 C px
243 4.153157 9 H s 44 -4.051435 2 C px
159 -3.551539 6 C s 17 -2.678602 1 C pz
74 2.588491 3 C py 284 -2.425447 13 H s
Vector 86 Occ=0.000000D+00 E= 3.461087D-01
MO Center= 9.6D-01, 2.8D-02, -5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.917268 1 C s 72 -31.138804 3 C s
130 -30.221891 5 C s 101 21.246293 4 C s
15 17.081822 1 C px 102 -16.672768 4 C px
45 15.166555 2 C py 161 -14.640199 6 C py
131 12.731361 5 C px 73 12.298556 3 C px
Vector 87 Occ=0.000000D+00 E= 3.605274D-01
MO Center= 1.6D+00, 1.0D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 39.280022 4 C py 130 31.505450 5 C s
72 -27.808048 3 C s 73 -22.790395 3 C px
131 20.826681 5 C px 159 15.723523 6 C s
43 -13.952532 2 C s 44 -8.506032 2 C px
160 8.458994 6 C px 16 -7.099938 1 C py
Vector 88 Occ=0.000000D+00 E= 3.762551D-01
MO Center= 2.8D-01, 1.1D-02, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.513029 1 C s 101 32.661874 4 C s
15 17.159852 1 C px 130 -15.439670 5 C s
43 -15.335102 2 C s 72 -14.970980 3 C s
159 -13.909452 6 C s 244 8.070028 9 H s
132 -7.607586 5 C py 74 6.648470 3 C py
Vector 89 Occ=0.000000D+00 E= 3.849398D-01
MO Center= -7.7D-01, -9.9D-03, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.930198 3 C s 130 -44.981269 5 C s
159 25.236499 6 C s 74 -24.660598 3 C py
43 -24.434494 2 C s 132 -24.467525 5 C py
103 -20.070763 4 C py 45 17.508597 2 C py
161 17.109929 6 C py 264 9.522086 11 H s
Vector 90 Occ=0.000000D+00 E= 3.886845D-01
MO Center= 2.1D+00, 8.4D-02, -1.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.766727 4 C s 159 -5.149647 6 C s
188 -3.936998 7 O s 208 -3.829472 8 Na s
131 -3.712859 5 C px 240 3.532839 8 Na dzz
235 3.423901 8 Na dxx 238 2.991610 8 Na dyy
160 -2.966095 6 C px 43 -2.867304 2 C s
Vector 91 Occ=0.000000D+00 E= 4.098096D-01
MO Center= 2.2D-01, -4.9D-03, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.616649 4 C py 72 -10.860096 3 C s
130 10.812394 5 C s 43 -10.456429 2 C s
159 9.879047 6 C s 73 -5.735297 3 C px
161 5.691039 6 C py 45 5.216105 2 C py
131 5.046680 5 C px 132 4.683550 5 C py
Vector 92 Occ=0.000000D+00 E= 4.182103D-01
MO Center= 1.0D+00, 5.2D-02, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.750351 4 C s 14 26.212906 1 C s
159 -20.179146 6 C s 43 -19.199948 2 C s
188 -10.941383 7 O s 72 -10.625778 3 C s
130 -10.057505 5 C s 161 -6.872792 6 C py
45 5.869101 2 C py 15 5.721285 1 C px
Vector 93 Occ=0.000000D+00 E= 4.366975D-01
MO Center= 1.7D+00, 7.1D-02, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.227274 3 C s 130 -31.917401 5 C s
16 -12.953200 1 C py 160 12.808535 6 C px
44 -12.442593 2 C px 131 10.660997 5 C px
73 -10.507575 3 C px 159 9.073926 6 C s
43 -8.992073 2 C s 45 -6.712130 2 C py
Vector 94 Occ=0.000000D+00 E= 4.437226D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.592058 1 C s 126 3.601670 5 C s
68 3.516573 3 C s 39 3.311479 2 C s
155 3.270352 6 C s 97 2.394373 4 C s
6 -2.057294 1 C s 15 1.631752 1 C px
35 -1.558224 2 C s 151 -1.544425 6 C s
Vector 95 Occ=0.000000D+00 E= 4.518684D-01
MO Center= -1.0D-01, 1.7D-02, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.441216 4 C s 14 33.900664 1 C s
102 -15.654743 4 C px 159 -15.017253 6 C s
43 -14.472303 2 C s 72 -13.972117 3 C s
130 -13.284410 5 C s 15 10.964614 1 C px
161 -9.581596 6 C py 45 9.429509 2 C py
Vector 96 Occ=0.000000D+00 E= 4.733476D-01
MO Center= 1.4D+00, 1.6D-01, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.667792 1 C s 73 10.267837 3 C px
130 -9.409075 5 C s 101 -9.324972 4 C s
43 6.518374 2 C s 102 -6.400985 4 C px
68 -6.365705 3 C s 131 6.290631 5 C px
97 5.578036 4 C s 45 5.405006 2 C py
Vector 97 Occ=0.000000D+00 E= 4.760607D-01
MO Center= -5.2D-01, -1.2D-01, 2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.762566 3 C s 126 6.564477 5 C s
39 -5.782224 2 C s 14 -5.429703 1 C s
159 -5.160608 6 C s 130 -4.499415 5 C s
131 -4.234619 5 C px 155 3.830491 6 C s
68 -3.586024 3 C s 43 3.440378 2 C s
Vector 98 Occ=0.000000D+00 E= 4.896860D-01
MO Center= -1.0D+00, -6.5D-02, 4.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.207312 4 C s 159 -13.711566 6 C s
43 -13.041054 2 C s 97 -10.992726 4 C s
14 -9.072535 1 C s 73 -6.618430 3 C px
15 5.628952 1 C px 131 -5.621815 5 C px
44 -5.491541 2 C px 160 -5.495720 6 C px
Vector 99 Occ=0.000000D+00 E= 5.166731D-01
MO Center= -1.1D+00, 1.5D-01, 5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 17.225983 4 C py 130 16.937804 5 C s
72 -15.592590 3 C s 132 9.199178 5 C py
74 8.634643 3 C py 73 -7.922752 3 C px
131 7.768563 5 C px 159 5.907897 6 C s
45 -5.259097 2 C py 161 -4.867096 6 C py
center of mass
--------------
x = 0.36506599 y = 0.00779714 z = -0.14038219
moments of inertia (a.u.)
------------------
753.973141013706 -30.275769987712 580.014285812857
-30.275769987712 1550.633209937306 19.253744398162
580.014285812857 19.253744398162 1426.412114781909
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 1.720189 -5.681020 -5.681020 13.082230
1 0 1 0 -0.027147 -0.067807 -0.067807 0.108468
1 0 0 1 -3.251714 0.006418 0.006418 -3.264549
2 2 0 0 -27.957359 -307.327568 -307.327568 586.697777
2 1 1 0 -0.274166 -7.622021 -7.622021 14.969875
2 1 0 1 -15.031173 140.098312 140.098312 -295.227798
2 0 2 0 -33.998120 -111.949081 -111.949081 189.900041
2 0 1 1 -0.334375 4.885470 4.885470 -10.105316
2 0 0 2 -23.091878 -120.237461 -120.237461 217.383044
Line search:
step= 1.00 grad=-1.1D-04 hess= 1.5D-05 energy= -469.300644 mode=downhill
new step= 3.88 predicted energy= -469.300766
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.16027674 -0.11367021 0.82257595
2 C 6.0000 -1.53373941 1.12004450 0.66989314
3 C 6.0000 -0.18259397 1.20437877 0.36291848
4 C 6.0000 0.61632972 0.04681341 0.19470021
5 C 6.0000 -0.04356744 -1.19492591 0.36434894
6 C 6.0000 -1.39580381 -1.26684965 0.67140606
7 O 8.0000 1.90097518 0.12058068 -0.11593134
8 Na 11.0000 2.46132438 0.05823966 -2.06378855
9 H 1.0000 -3.21369859 -0.17455707 1.05836348
10 H 1.0000 -2.11386852 2.02745066 0.79069989
11 H 1.0000 0.29693221 2.17063837 0.26343044
12 H 1.0000 0.54476104 -2.10012177 0.26975457
13 H 1.0000 -1.86694971 -2.23498659 0.79452756
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 340.2525123621
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
14.6106737636 0.1293531055 -3.6609513208
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.16912E-07
Largest S eigenvalue : 8.16912E-07
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
8.17D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 13911.9
Time prior to 1st pass: 13911.9
Grid integrated density: 60.000080087834
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3000913438 -8.10D+02 1.33D-03 3.26D-03 13978.2
Grid integrated density: 60.000080065355
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -469.3007345155 -6.43D-04 1.21D-04 1.22D-04 14044.5
Grid integrated density: 60.000080103290
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -469.3007432355 -8.72D-06 5.47D-05 9.95D-05 14110.9
Grid integrated density: 60.000080083706
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -469.3007533004 -1.01D-05 2.25D-05 1.19D-05 14177.2
Grid integrated density: 60.000080095285
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -469.3007547849 -1.48D-06 6.70D-06 2.00D-06 14243.5
Grid integrated density: 60.000080085104
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -469.3007550386 -2.54D-07 2.60D-06 2.51D-07 14309.8
Total DFT energy = -469.300755038587
One electron energy = -1320.927772380288
Coulomb energy = 568.993021828125
Exchange-Corr. energy = -57.618516848506
Nuclear repulsion energy = 340.252512362081
Numeric. integr. density = 60.000080085104
Total iterative time = 397.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247063D+00
MO Center= 2.5D+00, 5.8D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658582 8 Na s 207 0.455445 8 Na s
205 -0.276339 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184204D+00
MO Center= 2.5D+00, 5.8D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.612306 8 Na px 210 0.457148 8 Na px
215 0.159703 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.183832D+00
MO Center= 2.5D+00, 5.8D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.632734 8 Na py 211 0.472326 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181447D+00
MO Center= 2.5D+00, 5.9D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.609412 8 Na pz 212 0.456607 8 Na pz
213 -0.159400 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.363132D-01
MO Center= 1.5D+00, 9.5D-02, -4.3D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.468695 7 O s 184 0.373742 7 O s
93 0.190996 4 C s 97 0.172289 4 C s
176 -0.162292 7 O s
Vector 14 Occ=2.000000D+00 E=-8.043456D-01
MO Center= -9.7D-01, -4.7D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235853 2 C s 151 0.236368 6 C s
6 0.233102 1 C s 64 0.177097 3 C s
122 0.177644 5 C s
Vector 15 Occ=2.000000D+00 E=-7.074845D-01
MO Center= -8.0D-01, -3.5D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256250 2 C s 151 -0.255407 6 C s
64 0.244886 3 C s 122 -0.245118 5 C s
Vector 16 Occ=2.000000D+00 E=-6.823204D-01
MO Center= -7.5D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292437 1 C s 93 -0.234740 4 C s
64 -0.186083 3 C s 122 -0.185445 5 C s
180 0.164726 7 O s 184 0.153380 7 O s
Vector 17 Occ=2.000000D+00 E=-5.684973D-01
MO Center= -7.0D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.204409 2 C s 151 -0.204253 6 C s
64 -0.200866 3 C s 122 0.200504 5 C s
72 0.193290 3 C s 130 -0.193678 5 C s
Vector 18 Occ=2.000000D+00 E=-5.469841D-01
MO Center= -7.7D-01, -3.5D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.248310 4 C s 6 0.212980 1 C s
Vector 19 Occ=2.000000D+00 E=-4.729854D-01
MO Center= -1.1D+00, -5.4D-02, 5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.162820 1 C px
Vector 20 Occ=2.000000D+00 E=-4.215550D-01
MO Center= -6.3D-01, -1.9D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184297 4 C py 8 0.167723 1 C py
152 0.165572 6 C px 36 -0.159838 2 C px
103 0.160215 4 C py 65 0.156281 3 C px
130 0.150403 5 C s
Vector 21 Occ=2.000000D+00 E=-4.188516D-01
MO Center= -4.7D-01, -2.5D-02, 4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.182019 4 C s
Vector 22 Occ=2.000000D+00 E=-3.825627D-01
MO Center= -8.4D-01, -3.8D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154431 6 C py
Vector 23 Occ=2.000000D+00 E=-3.793397D-01
MO Center= 2.3D-01, 2.2D-02, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.223333 7 O px 94 0.207270 4 C px
185 -0.188250 7 O px 7 0.158317 1 C px
177 -0.156860 7 O px
Vector 24 Occ=2.000000D+00 E=-3.540048D-01
MO Center= 2.5D-01, 2.3D-02, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209438 4 C pz 101 0.206482 4 C s
183 0.175176 7 O pz 187 0.162465 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.241431D-01
MO Center= -9.0D-01, -3.6D-02, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.169361 1 C px 152 -0.154328 6 C px
36 -0.153002 2 C px 65 0.151492 3 C px
123 0.150955 5 C px 181 0.150926 7 O px
Vector 26 Occ=2.000000D+00 E=-3.130769D-01
MO Center= -6.3D-01, -1.7D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -0.218748 4 C py 130 -0.205558 5 C s
72 0.203037 3 C s 8 0.180116 1 C py
37 -0.154833 2 C py
Vector 27 Occ=2.000000D+00 E=-2.858229D-01
MO Center= -2.8D-01, -6.8D-03, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.228146 7 O pz 187 0.216904 7 O pz
9 -0.185998 1 C pz 179 0.157859 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.193859D-01
MO Center= -7.7D-01, -3.3D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196536 2 C pz 154 -0.195924 6 C pz
67 0.190441 3 C pz 125 -0.190535 5 C pz
129 -0.166643 5 C pz 71 0.165176 3 C pz
42 0.163810 2 C pz 158 -0.163186 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.141503D-01
MO Center= 1.5D+00, 9.5D-02, -4.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.482802 5 C s 72 0.467347 3 C s
186 -0.387573 7 O py 103 -0.383865 4 C py
182 -0.379158 7 O py 178 -0.266036 7 O py
73 0.223622 3 C px 99 0.207398 4 C py
131 -0.203824 5 C px
Vector 30 Occ=2.000000D+00 E=-1.676496D-01
MO Center= -1.4D-02, 9.4D-03, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.382133 4 C s 187 0.238287 7 O pz
183 0.234191 7 O pz 9 0.196657 1 C pz
13 0.190839 1 C pz 179 0.162319 7 O pz
208 -0.162104 8 Na s 67 -0.157605 3 C pz
125 -0.157118 5 C pz 71 -0.150295 3 C pz
Vector 31 Occ=0.000000D+00 E=-7.766265D-02
MO Center= 2.8D+00, 3.7D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.990675 8 Na s 101 -0.650157 4 C s
43 0.332315 2 C s 159 0.317542 6 C s
209 0.302033 8 Na s 14 -0.238114 1 C s
207 -0.202609 8 Na s 188 -0.195968 7 O s
221 -0.178987 8 Na pz
Vector 32 Occ=0.000000D+00 E=-9.791356D-03
MO Center= 2.6D+00, 1.4D-02, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -1.965686 4 C py 72 1.941825 3 C s
130 -1.836533 5 C s 43 1.107966 2 C s
131 -1.062691 5 C px 159 -1.051475 6 C s
73 1.028700 3 C px 274 0.707488 12 H s
264 -0.696069 11 H s 223 0.479764 8 Na py
Vector 33 Occ=0.000000D+00 E=-6.829387D-03
MO Center= 2.5D+00, 4.2D-02, -2.6D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.505519 8 Na px 14 0.482149 1 C s
219 0.402733 8 Na px 222 0.380513 8 Na px
72 -0.286068 3 C s 130 -0.242649 5 C s
131 0.203988 5 C px 264 0.191466 11 H s
102 -0.176536 4 C px 209 -0.171755 8 Na s
Vector 34 Occ=0.000000D+00 E=-7.676021D-05
MO Center= 3.5D+00, -4.9D-02, -5.6D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.122964 1 C s 225 -1.102586 8 Na s
209 1.022022 8 Na s 228 0.706589 8 Na pz
102 -0.687108 4 C px 208 0.663212 8 Na s
72 -0.584271 3 C s 130 -0.499367 5 C s
161 -0.376835 6 C py 45 0.362651 2 C py
Vector 35 Occ=0.000000D+00 E= 5.924539D-03
MO Center= 1.0D+00, 9.1D-02, 6.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.148032 1 C s 72 -1.360247 3 C s
102 -1.355149 4 C px 130 -1.262200 5 C s
225 0.965067 8 Na s 15 0.856780 1 C px
131 0.771266 5 C px 73 0.738149 3 C px
159 -0.713898 6 C s 244 0.665647 9 H s
Vector 36 Occ=0.000000D+00 E= 1.510247D-02
MO Center= 1.5D+00, 1.1D-01, -1.4D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.542361 3 C s 130 -2.492132 5 C s
227 -1.410001 8 Na py 43 -1.239070 2 C s
159 1.237093 6 C s 223 1.055209 8 Na py
103 -0.905177 4 C py 74 -0.541256 3 C py
132 -0.504872 5 C py 161 0.401464 6 C py
Vector 37 Occ=0.000000D+00 E= 1.728862D-02
MO Center= 2.6D+00, 4.3D-02, -1.6D+00, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 1.534839 8 Na px 222 -1.521661 8 Na px
101 1.400264 4 C s 14 0.729081 1 C s
43 -0.636699 2 C s 159 -0.615903 6 C s
244 -0.547697 9 H s 209 0.413051 8 Na s
73 -0.369690 3 C px 130 -0.326608 5 C s
Vector 38 Occ=0.000000D+00 E= 2.402806D-02
MO Center= 7.2D-02, -6.8D-02, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.167677 3 C s 223 1.005184 8 Na py
227 -0.833804 8 Na py 103 -0.737307 4 C py
130 -0.696399 5 C s 159 -0.629355 6 C s
14 -0.596340 1 C s 131 -0.584905 5 C px
274 0.551345 12 H s 75 0.535052 3 C pz
Vector 39 Occ=0.000000D+00 E= 2.505279D-02
MO Center= 1.3D+00, 6.3D-02, -2.0D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.559992 1 C s 102 -2.611761 4 C px
130 -2.260225 5 C s 72 -2.108935 3 C s
224 2.118982 8 Na pz 45 1.574997 2 C py
161 -1.437028 6 C py 73 1.353949 3 C px
228 -1.348994 8 Na pz 131 1.259485 5 C px
Vector 40 Occ=0.000000D+00 E= 3.301626D-02
MO Center= -6.1D-01, -2.4D-01, -9.9D-02, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.863130 3 C s 130 -4.869641 5 C s
284 4.029969 13 H s 254 -3.658978 10 H s
161 2.647738 6 C py 159 -2.525331 6 C s
264 -2.298711 11 H s 274 2.286062 12 H s
44 -2.195855 2 C px 45 2.182552 2 C py
Vector 41 Occ=0.000000D+00 E= 3.414800D-02
MO Center= -1.3D-01, 6.1D-02, -4.5D-01, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.887685 4 C s 43 -4.180395 2 C s
244 4.070955 9 H s 159 -3.619317 6 C s
15 3.331472 1 C px 132 -1.990278 5 C py
254 1.940593 10 H s 74 1.891527 3 C py
274 -1.575325 12 H s 284 1.389733 13 H s
Vector 42 Occ=0.000000D+00 E= 4.197670D-02
MO Center= -7.0D-01, -2.5D-02, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.948740 4 C s 159 -2.787647 6 C s
43 -2.723257 2 C s 15 2.241129 1 C px
244 2.088665 9 H s 14 1.981068 1 C s
264 -1.581694 11 H s 274 -1.527746 12 H s
132 -1.443893 5 C py 74 1.417966 3 C py
Vector 43 Occ=0.000000D+00 E= 4.498365D-02
MO Center= 4.8D-02, 3.5D-02, 5.3D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.934792 4 C s 14 6.533808 1 C s
15 5.185578 1 C px 274 -4.683818 12 H s
264 -4.429428 11 H s 244 3.902887 9 H s
43 -3.234207 2 C s 159 -3.197198 6 C s
132 -3.132579 5 C py 74 3.104809 3 C py
Vector 44 Occ=0.000000D+00 E= 5.608211D-02
MO Center= -2.3D-01, -3.7D-03, 2.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.721152 2 C s 159 -11.741661 6 C s
72 -9.325738 3 C s 130 9.090570 5 C s
274 8.053011 12 H s 264 -7.892074 11 H s
74 7.519163 3 C py 132 7.096825 5 C py
161 -6.562354 6 C py 45 -5.991938 2 C py
Vector 45 Occ=0.000000D+00 E= 6.291465D-02
MO Center= 1.2D+00, 7.2D-02, -1.7D+00, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.371301 9 H s 254 -3.695814 10 H s
15 3.442036 1 C px 284 -3.388538 13 H s
209 2.556809 8 Na s 45 2.410816 2 C py
130 -2.406103 5 C s 264 2.316532 11 H s
161 -2.091523 6 C py 72 -1.910543 3 C s
Vector 46 Occ=0.000000D+00 E= 7.224043D-02
MO Center= -3.2D-01, -5.9D-02, -5.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.167459 10 H s 284 -4.083026 13 H s
244 4.004715 9 H s 274 3.774865 12 H s
264 3.697508 11 H s 209 -3.017148 8 Na s
161 -2.855570 6 C py 45 2.679658 2 C py
15 2.611418 1 C px 132 2.414588 5 C py
Vector 47 Occ=0.000000D+00 E= 7.899270D-02
MO Center= 2.6D+00, 1.1D-01, -2.4D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.626244 8 Na py 43 2.546641 2 C s
103 -2.286279 4 C py 73 2.159245 3 C px
101 -1.676070 4 C s 131 -1.666639 5 C px
74 -1.629677 3 C py 220 1.540056 8 Na py
44 1.420284 2 C px 132 -1.309222 5 C py
Vector 48 Occ=0.000000D+00 E= 7.973070D-02
MO Center= 2.1D+00, -3.1D-02, -2.3D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.528076 4 C s 14 6.895234 1 C s
72 -4.032409 3 C s 159 -4.010314 6 C s
130 -3.663612 5 C s 43 -3.058067 2 C s
15 2.765217 1 C px 222 -2.608143 8 Na px
161 -2.238834 6 C py 244 2.236077 9 H s
Vector 49 Occ=0.000000D+00 E= 9.141961D-02
MO Center= 5.2D-01, 2.9D-03, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.052688 1 C s 72 -7.126848 3 C s
102 -5.943378 4 C px 130 -5.651074 5 C s
131 3.402441 5 C px 161 -3.044796 6 C py
45 2.992170 2 C py 73 2.919770 3 C px
15 2.771559 1 C px 104 2.702345 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.894372D-02
MO Center= 1.5D+00, 6.0D-02, -9.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.810217 4 C s 14 5.413139 1 C s
159 -4.784676 6 C s 43 -4.337445 2 C s
130 -2.884552 5 C s 15 2.288088 1 C px
208 -2.237038 8 Na s 221 -2.119580 8 Na pz
224 2.005791 8 Na pz 209 1.926070 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.024561D-01
MO Center= -2.6D-01, 7.3D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.997978 5 C s 72 10.514418 3 C s
103 -9.946485 4 C py 73 5.155497 3 C px
131 -4.338263 5 C px 43 4.103412 2 C s
159 -3.359327 6 C s 132 -2.206245 5 C py
74 -1.991100 3 C py 75 -1.862727 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.041695D-01
MO Center= 7.9D-02, -1.1D-01, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.436125 8 Na s 14 -2.916373 1 C s
159 -2.634835 6 C s 101 2.282104 4 C s
264 -1.923685 11 H s 274 -1.845017 12 H s
284 1.803057 13 H s 254 1.790027 10 H s
72 1.780136 3 C s 43 -1.529658 2 C s
Vector 53 Occ=0.000000D+00 E= 1.162363D-01
MO Center= 3.4D-01, -4.7D-03, 6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.945580 1 C s 101 18.353987 4 C s
72 -11.786521 3 C s 130 -10.314982 5 C s
102 -9.898130 4 C px 159 -8.372668 6 C s
43 -7.788867 2 C s 15 7.335438 1 C px
161 -5.550990 6 C py 45 5.328232 2 C py
Vector 54 Occ=0.000000D+00 E= 1.273811D-01
MO Center= -1.0D+00, 5.3D-03, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.619287 4 C py 159 7.977649 6 C s
43 -6.417770 2 C s 160 5.588964 6 C px
44 -5.413328 2 C px 73 -5.294373 3 C px
131 5.170831 5 C px 284 2.740986 13 H s
130 2.625147 5 C s 254 -2.316868 10 H s
Vector 55 Occ=0.000000D+00 E= 1.361777D-01
MO Center= -2.1D+00, -1.9D-01, 6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.043175 4 C s 43 -20.803913 2 C s
159 -19.388099 6 C s 15 11.011306 1 C px
244 9.427718 9 H s 132 -8.976621 5 C py
130 -7.737387 5 C s 14 7.622905 1 C s
74 6.562286 3 C py 131 -6.314587 5 C px
Vector 56 Occ=0.000000D+00 E= 1.395697D-01
MO Center= -9.9D-01, 4.0D-02, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -48.709136 5 C s 72 47.981233 3 C s
103 -23.329760 4 C py 159 17.833550 6 C s
43 -16.709704 2 C s 45 11.746380 2 C py
74 -11.650088 3 C py 132 -11.674071 5 C py
161 11.504834 6 C py 254 -7.872916 10 H s
Vector 57 Occ=0.000000D+00 E= 1.460769D-01
MO Center= -8.9D-01, -2.9D-01, 3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.434679 5 C s 43 8.713475 2 C s
72 -8.521735 3 C s 159 -8.407347 6 C s
103 7.938420 4 C py 16 -7.462848 1 C py
44 -5.976167 2 C px 284 6.004528 13 H s
74 5.771366 3 C py 132 5.571801 5 C py
Vector 58 Occ=0.000000D+00 E= 1.474901D-01
MO Center= -1.1D+00, 5.6D-02, 7.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.675634 1 C px 244 5.383267 9 H s
101 -5.212964 4 C s 131 4.841322 5 C px
73 3.814261 3 C px 274 -3.810796 12 H s
264 -3.467736 11 H s 254 3.361511 10 H s
104 3.177950 4 C pz 17 -2.971831 1 C pz
Vector 59 Occ=0.000000D+00 E= 1.529496D-01
MO Center= -9.4D-02, -9.3D-02, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.558900 1 C s 101 15.862368 4 C s
15 8.551146 1 C px 130 -7.837840 5 C s
274 -7.456658 12 H s 43 -6.270350 2 C s
45 6.221905 2 C py 264 -5.726975 11 H s
131 5.400797 5 C px 132 -5.174652 5 C py
Vector 60 Occ=0.000000D+00 E= 1.552007D-01
MO Center= -6.0D-01, 8.4D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.963124 2 C s 130 -20.069451 5 C s
14 19.477598 1 C s 101 14.512410 4 C s
45 8.499079 2 C py 159 7.197681 6 C s
132 -6.652832 5 C py 15 6.157700 1 C px
102 -5.020429 4 C px 274 -4.796925 12 H s
Vector 61 Occ=0.000000D+00 E= 1.554486D-01
MO Center= 2.8D-01, -2.9D-02, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.611676 6 C s 43 -34.242126 2 C s
72 33.814181 3 C s 130 -25.209436 5 C s
74 -15.326536 3 C py 161 14.448568 6 C py
132 -12.876079 5 C py 264 11.141934 11 H s
274 -10.315693 12 H s 45 9.613550 2 C py
Vector 62 Occ=0.000000D+00 E= 1.612364D-01
MO Center= -3.8D-01, 3.1D-02, 7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 15.065871 4 C py 73 -9.904887 3 C px
131 9.366715 5 C px 72 -7.550123 3 C s
130 6.841178 5 C s 16 -6.581293 1 C py
160 4.762176 6 C px 44 -4.730459 2 C px
75 3.554463 3 C pz 45 -3.163939 2 C py
Vector 63 Occ=0.000000D+00 E= 1.636434D-01
MO Center= -8.9D-01, 2.8D-02, 6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.082238 1 C s 15 8.743269 1 C px
72 -7.191415 3 C s 73 4.763080 3 C px
102 -4.575712 4 C px 131 4.513061 5 C px
244 4.307082 9 H s 101 4.112565 4 C s
104 -4.013547 4 C pz 46 -3.535256 2 C pz
Vector 64 Occ=0.000000D+00 E= 1.738712D-01
MO Center= 3.2D-01, 2.1D-02, -5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.814782 1 C s 72 -10.596690 3 C s
130 -9.998675 5 C s 101 -5.930805 4 C s
160 5.309030 6 C px 44 5.213331 2 C px
45 3.383241 2 C py 104 3.004017 4 C pz
43 2.838936 2 C s 161 -2.821377 6 C py
Vector 65 Occ=0.000000D+00 E= 1.782474D-01
MO Center= -1.2D-01, 1.4D-01, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 22.586113 4 C py 131 15.744108 5 C px
73 -13.848646 3 C px 159 13.435420 6 C s
72 -13.096524 3 C s 43 -12.031331 2 C s
130 9.885568 5 C s 160 7.009043 6 C px
264 6.924264 11 H s 44 -6.777352 2 C px
Vector 66 Occ=0.000000D+00 E= 1.795031D-01
MO Center= 3.4D-01, -1.1D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.055452 4 C s 130 8.479121 5 C s
73 -7.922138 3 C px 43 -7.188898 2 C s
14 -6.795741 1 C s 161 5.893643 6 C py
102 5.621373 4 C px 103 5.436904 4 C py
132 -5.120075 5 C py 45 -4.839482 2 C py
Vector 67 Occ=0.000000D+00 E= 1.892708D-01
MO Center= -1.2D+00, -3.4D-02, 8.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.491093 4 C s 15 9.816657 1 C px
244 8.572456 9 H s 254 -8.392833 10 H s
284 -8.250472 13 H s 130 -7.638340 5 C s
45 7.540525 2 C py 161 -7.533797 6 C py
14 6.963049 1 C s 264 6.432377 11 H s
Vector 68 Occ=0.000000D+00 E= 1.936586D-01
MO Center= -5.3D-01, -5.4D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.941784 5 C s 72 -32.068661 3 C s
103 23.062451 4 C py 132 14.865260 5 C py
74 14.295942 3 C py 73 -13.932813 3 C px
43 -11.991561 2 C s 159 10.379568 6 C s
131 9.810811 5 C px 45 -8.062575 2 C py
Vector 69 Occ=0.000000D+00 E= 1.989299D-01
MO Center= -2.3D-01, -8.5D-02, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.299825 1 C s 72 -29.705087 3 C s
130 -21.271293 5 C s 160 17.384466 6 C px
131 15.425680 5 C px 44 14.456590 2 C px
101 -13.229518 4 C s 159 13.192478 6 C s
45 10.438718 2 C py 161 -10.407084 6 C py
Vector 70 Occ=0.000000D+00 E= 2.195811D-01
MO Center= 1.4D-02, 9.3D-02, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.422437 2 C s 159 -66.374810 6 C s
103 -53.644254 4 C py 73 39.038343 3 C px
131 -31.492484 5 C px 130 -25.344419 5 C s
72 21.735902 3 C s 132 -13.698801 5 C py
74 -13.452968 3 C py 44 13.178644 2 C px
Vector 71 Occ=0.000000D+00 E= 2.256237D-01
MO Center= -5.3D-01, -5.1D-02, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.365791 4 C s 159 -28.973317 6 C s
14 17.389800 1 C s 43 -15.280233 2 C s
131 -9.851632 5 C px 130 -9.339404 5 C s
132 -9.024690 5 C py 15 6.395790 1 C px
160 -6.012098 6 C px 74 5.744448 3 C py
Vector 72 Occ=0.000000D+00 E= 2.339986D-01
MO Center= -4.4D-01, -3.6D-02, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 64.260469 1 C s 101 61.723878 4 C s
72 -34.129032 3 C s 159 -33.878934 6 C s
43 -29.087887 2 C s 130 -28.172984 5 C s
15 16.158047 1 C px 102 -14.554859 4 C px
74 9.430177 3 C py 161 -9.407069 6 C py
Vector 73 Occ=0.000000D+00 E= 2.415558D-01
MO Center= 9.1D-02, -1.7D-03, -4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.620632 1 C s 101 -36.490060 4 C s
72 -28.021388 3 C s 130 -21.066241 5 C s
159 18.632651 6 C s 131 15.586464 5 C px
44 15.420903 2 C px 73 15.223203 3 C px
160 14.508366 6 C px 43 12.447045 2 C s
Vector 74 Occ=0.000000D+00 E= 2.550584D-01
MO Center= -7.5D-01, -6.8D-02, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 70.759424 1 C py 160 -66.199258 6 C px
44 62.456552 2 C px 73 59.247746 3 C px
131 -56.184483 5 C px 103 -55.005397 4 C py
130 46.461575 5 C s 72 -46.141865 3 C s
45 34.917184 2 C py 132 -28.481193 5 C py
Vector 75 Occ=0.000000D+00 E= 2.611851D-01
MO Center= 6.3D-01, 9.7D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.781070 4 C s 14 -29.185198 1 C s
72 25.047495 3 C s 43 -23.492564 2 C s
131 -18.570215 5 C px 159 -18.524588 6 C s
73 -15.882057 3 C px 44 -9.933022 2 C px
161 9.018058 6 C py 45 -8.446489 2 C py
Vector 76 Occ=0.000000D+00 E= 2.615302D-01
MO Center= 1.2D+00, 5.6D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 79.201428 5 C s 72 -70.052245 3 C s
103 39.230974 4 C py 159 -34.444604 6 C s
43 30.835450 2 C s 132 20.766662 5 C py
74 19.468627 3 C py 73 -17.184153 3 C px
45 -16.078709 2 C py 14 -11.083469 1 C s
Vector 77 Occ=0.000000D+00 E= 2.736129D-01
MO Center= 1.8D+00, 5.4D-02, -1.4D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.144989 4 C s 159 -26.122891 6 C s
14 19.548274 1 C s 43 -19.032881 2 C s
72 -13.545158 3 C s 74 11.852549 3 C py
102 -11.238474 4 C px 73 -10.082042 3 C px
44 -9.989039 2 C px 15 6.957975 1 C px
Vector 78 Occ=0.000000D+00 E= 2.849796D-01
MO Center= 1.0D+00, 2.2D-02, -6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 55.705285 4 C s 159 -30.060953 6 C s
43 -26.802924 2 C s 102 -12.133761 4 C px
74 11.624720 3 C py 15 11.429387 1 C px
44 -9.934928 2 C px 132 -9.645388 5 C py
14 9.143917 1 C s 160 -8.816371 6 C px
Vector 79 Occ=0.000000D+00 E= 2.889283D-01
MO Center= 1.0D-01, -2.3D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 76.285327 1 C py 103 -75.948168 4 C py
160 -67.554702 6 C px 73 64.097058 3 C px
131 -63.917962 5 C px 44 58.823865 2 C px
132 -49.669153 5 C py 45 45.699360 2 C py
161 40.418976 6 C py 74 -38.721600 3 C py
Vector 80 Occ=0.000000D+00 E= 3.046602D-01
MO Center= -5.4D-01, -1.1D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.394158 6 C s 43 -25.684214 2 C s
16 15.848677 1 C py 72 -14.220449 3 C s
131 12.994786 5 C px 44 11.028449 2 C px
103 9.154548 4 C py 73 -8.136811 3 C px
74 -7.673652 3 C py 130 7.696977 5 C s
Vector 81 Occ=0.000000D+00 E= 3.070924D-01
MO Center= -1.9D-01, 9.5D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.842053 1 C s 130 -16.117148 5 C s
45 13.508711 2 C py 73 12.915001 3 C px
72 -12.592733 3 C s 43 11.351122 2 C s
44 8.405009 2 C px 74 -7.999411 3 C py
161 -7.517088 6 C py 132 6.789747 5 C py
Vector 82 Occ=0.000000D+00 E= 3.115805D-01
MO Center= -4.8D-01, 6.2D-03, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.609379 4 C s 43 -11.098099 2 C s
159 -10.795470 6 C s 73 -9.669122 3 C px
15 9.037715 1 C px 97 -8.490437 4 C s
44 -7.549415 2 C px 244 6.971059 9 H s
74 5.723125 3 C py 131 -5.247205 5 C px
Vector 83 Occ=0.000000D+00 E= 3.206642D-01
MO Center= -3.3D-01, -1.1D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -8.672337 3 C py 45 8.333640 2 C py
161 -7.339074 6 C py 274 6.893053 12 H s
264 6.532683 11 H s 284 -6.530856 13 H s
132 6.272934 5 C py 254 -5.883690 10 H s
160 -5.293314 6 C px 131 -5.136825 5 C px
Vector 84 Occ=0.000000D+00 E= 3.302051D-01
MO Center= -1.7D+00, -1.9D-02, 7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 47.093239 5 C s 72 -46.482740 3 C s
43 44.651474 2 C s 159 -44.645153 6 C s
44 18.858481 2 C px 160 -16.702150 6 C px
161 -15.754032 6 C py 131 -15.550913 5 C px
45 -14.173475 2 C py 73 14.060531 3 C px
Vector 85 Occ=0.000000D+00 E= 3.423448D-01
MO Center= 2.4D-02, 4.1D-02, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.675532 1 C s 15 16.531468 1 C px
101 14.664823 4 C s 72 -14.464884 3 C s
130 -10.750009 5 C s 244 8.643853 9 H s
161 -7.243189 6 C py 102 -7.123233 4 C px
45 6.778948 2 C py 159 -6.780317 6 C s
Vector 86 Occ=0.000000D+00 E= 3.423880D-01
MO Center= 1.3D+00, 2.7D-02, -6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.705993 1 C s 130 -26.384257 5 C s
72 -25.357033 3 C s 101 18.436784 4 C s
102 -14.051426 4 C px 45 12.813945 2 C py
161 -12.402113 6 C py 15 11.012608 1 C px
131 9.646185 5 C px 73 8.717633 3 C px
Vector 87 Occ=0.000000D+00 E= 3.603228D-01
MO Center= 1.7D+00, 9.9D-02, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 40.707871 4 C py 130 32.461170 5 C s
72 -29.151862 3 C s 73 -23.807800 3 C px
131 21.924113 5 C px 159 14.990483 6 C s
43 -13.221553 2 C s 160 9.429559 6 C px
44 -9.226090 2 C px 16 -8.287860 1 C py
Vector 88 Occ=0.000000D+00 E= 3.769222D-01
MO Center= 1.6D-01, 9.7D-03, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.356762 1 C s 101 33.710007 4 C s
15 18.162368 1 C px 130 -17.326538 5 C s
72 -16.772904 3 C s 43 -15.919248 2 C s
159 -14.679624 6 C s 244 8.509939 9 H s
132 -7.353768 5 C py 188 -6.726393 7 O s
Vector 89 Occ=0.000000D+00 E= 3.853331D-01
MO Center= -7.9D-01, -1.0D-02, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.111067 3 C s 130 -44.781613 5 C s
74 -24.764730 3 C py 159 24.830241 6 C s
132 -24.483075 5 C py 43 -23.891614 2 C s
103 -20.045270 4 C py 45 17.424321 2 C py
161 17.128898 6 C py 264 9.561381 11 H s
Vector 90 Occ=0.000000D+00 E= 3.869767D-01
MO Center= 2.1D+00, 8.1D-02, -1.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.567781 4 C s 131 -4.990119 5 C px
159 -4.817483 6 C s 14 -4.730245 1 C s
208 -3.844889 8 Na s 160 -3.688012 6 C px
235 3.464678 8 Na dxx 240 3.469978 8 Na dzz
73 -3.406971 3 C px 188 -3.399812 7 O s
Vector 91 Occ=0.000000D+00 E= 4.106325D-01
MO Center= 1.4D-01, -1.5D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 13.634007 4 C py 130 11.293592 5 C s
72 -11.195535 3 C s 43 -10.347864 2 C s
159 10.300593 6 C s 73 -6.336158 3 C px
131 5.819760 5 C px 161 5.534733 6 C py
132 5.180788 5 C py 44 -5.005675 2 C px
Vector 92 Occ=0.000000D+00 E= 4.167029D-01
MO Center= 1.1D+00, 7.1D-02, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.901857 4 C s 14 23.522689 1 C s
159 -19.702058 6 C s 43 -18.637254 2 C s
188 -10.647941 7 O s 72 -9.848967 3 C s
130 -7.527510 5 C s 161 -6.208402 6 C py
73 -5.702168 3 C px 15 5.191764 1 C px
Vector 93 Occ=0.000000D+00 E= 4.386903D-01
MO Center= 1.7D+00, 7.4D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.553866 3 C s 130 -30.470222 5 C s
16 -14.265401 1 C py 160 13.850436 6 C px
44 -13.464502 2 C px 73 -11.978796 3 C px
131 11.879206 5 C px 43 -8.907421 2 C s
159 8.593831 6 C s 45 -7.726942 2 C py
Vector 94 Occ=0.000000D+00 E= 4.413291D-01
MO Center= -1.0D+00, -5.3D-02, 5.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.718788 4 C s 10 5.639365 1 C s
39 3.753141 2 C s 43 -3.750877 2 C s
155 3.734418 6 C s 159 -3.363473 6 C s
126 3.151342 5 C s 68 3.042054 3 C s
15 2.740508 1 C px 130 -2.695160 5 C s
Vector 95 Occ=0.000000D+00 E= 4.493129D-01
MO Center= -9.0D-02, 1.5D-02, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.450902 4 C s 14 32.207404 1 C s
159 -16.112859 6 C s 102 -15.499353 4 C px
43 -15.376656 2 C s 72 -13.330916 3 C s
130 -12.137250 5 C s 15 11.137606 1 C px
161 -9.183554 6 C py 45 8.823503 2 C py
Vector 96 Occ=0.000000D+00 E= 4.765192D-01
MO Center= -5.6D-01, 3.8D-02, 2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.795087 5 C s 68 6.828266 3 C s
72 -5.975823 3 C s 155 -5.902097 6 C s
43 -5.469331 2 C s 73 -5.218882 3 C px
14 -4.461276 1 C s 103 4.463173 4 C py
159 3.797299 6 C s 39 3.671247 2 C s
Vector 97 Occ=0.000000D+00 E= 4.785350D-01
MO Center= 1.1D+00, -4.3D-03, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.119214 1 C s 102 -8.215974 4 C px
72 -7.622404 3 C s 126 -6.927917 5 C s
73 6.592940 3 C px 131 5.982929 5 C px
130 -5.322824 5 C s 39 4.828864 2 C s
45 4.515201 2 C py 68 -3.969610 3 C s
Vector 98 Occ=0.000000D+00 E= 4.920712D-01
MO Center= -6.8D-01, -4.9D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.192451 4 C s 14 -16.639048 1 C s
159 -12.959578 6 C s 43 -12.024298 2 C s
97 -12.033654 4 C s 73 -9.329660 3 C px
131 -7.505942 5 C px 130 7.246172 5 C s
44 -6.336535 2 C px 160 -6.067125 6 C px
Vector 99 Occ=0.000000D+00 E= 5.178297D-01
MO Center= -1.1D+00, 1.4D-01, 5.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.991332 5 C s 103 -16.218627 4 C py
72 15.798315 3 C s 132 -8.737569 5 C py
74 -8.280522 3 C py 73 6.987322 3 C px
131 -6.986842 5 C px 159 -5.744574 6 C s
45 4.611721 2 C py 161 4.454307 6 C py
center of mass
--------------
x = 0.39403976 y = 0.00819373 z = -0.14770468
moments of inertia (a.u.)
------------------
750.816952465182 -31.027467154006 604.364607587425
-31.027467154006 1592.480714967119 19.631919802342
604.364607587425 19.631919802342 1468.345258671852
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 1.872233 -6.369220 -6.369220 14.610674
1 0 1 0 -0.026833 -0.078093 -0.078093 0.129353
1 0 0 1 -3.198618 0.231166 0.231166 -3.660951
2 2 0 0 -26.299609 -317.602338 -317.602338 608.905068
2 1 1 0 -0.248388 -7.803275 -7.803275 15.358162
2 1 0 1 -15.590464 146.104183 146.104183 -307.798830
2 0 2 0 -34.018784 -111.516501 -111.516501 189.014218
2 0 1 1 -0.330630 4.983509 4.983509 -10.297647
2 0 0 2 -23.281012 -120.109809 -120.109809 216.938607
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.082331 -0.214806 1.554443 0.000518 0.000063 -0.000210
2 C -2.898347 2.116577 1.265914 0.000723 -0.001009 0.000413
3 C -0.345053 2.275946 0.685816 -0.001366 -0.001556 -0.000507
4 C 1.164694 0.088465 0.367930 -0.003963 -0.000173 0.001066
5 C -0.082331 -2.258083 0.688520 -0.001254 0.001447 -0.000572
6 C -2.637687 -2.393999 1.268773 0.000631 0.001155 0.000410
7 O 3.592322 0.227864 -0.219078 0.008055 0.000240 -0.002014
8 Na 4.651229 0.110057 -3.899995 -0.001240 0.000016 0.001213
9 H -6.073010 -0.329865 2.000017 -0.000121 -0.000009 -0.000111
10 H -3.994632 3.831326 1.494206 -0.000953 -0.000432 0.000019
11 H 0.561121 4.101912 0.497811 -0.000073 -0.000154 0.000128
12 H 1.029449 -3.968655 0.509762 -0.000002 0.000061 0.000135
13 H -3.528023 -4.223512 1.501439 -0.000954 0.000351 0.000030
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 171.30 |
----------------------------------------
| WALL | 0.15 | 171.64 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -469.30075504 -2.1D-04 0.00555 0.00089 0.05439 0.28464 14550.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39209 -0.00163
2 Stretch 1 6 1.39180 -0.00154
3 Stretch 1 9 1.08120 0.00009
4 Stretch 2 3 1.38814 0.00011
5 Stretch 2 10 1.08376 0.00015
6 Stretch 3 4 1.41652 -0.00032
7 Stretch 3 11 1.08328 -0.00018
8 Stretch 4 5 1.41639 -0.00056
9 Stretch 4 7 1.32372 0.00555
10 Stretch 4 8 2.91632 0.00099
11 Stretch 5 6 1.38852 0.00016
12 Stretch 5 12 1.08372 -0.00006
13 Stretch 6 13 1.08371 0.00010
14 Stretch 7 8 2.02781 -0.00210
15 Bend 1 2 3 121.07572 0.00031
16 Bend 1 2 10 119.26681 -0.00070
17 Bend 1 6 5 121.06547 0.00038
18 Bend 1 6 13 119.27860 -0.00073
19 Bend 2 1 6 118.37039 0.00008
20 Bend 2 1 9 120.81923 -0.00004
21 Bend 2 3 4 121.70772 0.00022
22 Bend 2 3 11 120.35540 -0.00012
23 Bend 3 2 10 119.65727 0.00040
24 Bend 3 4 5 116.06750 -0.00115
25 Bend 3 4 7 121.98391 0.00063
26 Bend 3 4 8 116.46044 0.00047
27 Bend 4 3 11 117.92675 -0.00010
28 Bend 4 5 6 121.71021 0.00017
29 Bend 4 5 12 117.96219 -0.00009
30 Bend 4 7 8 119.46374 -0.00188
31 Bend 4 8 7 23.27834 0.00212
32 Bend 5 4 7 121.94526 0.00052
33 Bend 5 4 8 113.01317 0.00044
34 Bend 5 6 13 119.65586 0.00035
35 Bend 6 1 9 120.80948 -0.00004
36 Bend 6 5 12 120.31315 -0.00009
37 Bend 7 4 8 37.25792 -0.00024
38 Torsion 1 2 3 4 -0.13200 -0.00007
39 Torsion 1 2 3 11 -178.95030 -0.00004
40 Torsion 1 6 5 4 0.13256 0.00007
41 Torsion 1 6 5 12 178.72111 0.00003
42 Torsion 2 1 6 5 -0.55343 -0.00004
43 Torsion 2 1 6 13 179.53969 0.00006
44 Torsion 2 3 4 5 -0.28567 0.00010
45 Torsion 2 3 4 7 179.06255 -0.00008
46 Torsion 2 3 4 8 136.56900 -0.00001
47 Torsion 3 2 1 6 0.55322 0.00004
48 Torsion 3 2 1 9 -179.78917 0.00008
49 Torsion 3 4 5 6 0.28541 -0.00010
50 Torsion 3 4 5 12 -178.33508 -0.00006
51 Torsion 3 4 7 8 -92.67852 0.00012
52 Torsion 3 4 8 7 108.84170 0.00045
53 Torsion 4 3 2 10 -179.96399 0.00003
54 Torsion 4 5 6 13 -179.96091 -0.00003
55 Torsion 5 4 3 11 178.56024 0.00007
56 Torsion 5 4 7 8 86.63151 -0.00009
57 Torsion 5 4 8 7 -113.02524 -0.00034
58 Torsion 5 6 1 9 179.78892 -0.00008
59 Torsion 6 1 2 10 -179.61414 -0.00006
60 Torsion 6 5 4 7 -179.06309 0.00008
61 Torsion 6 5 4 8 -138.02089 -0.00003
62 Torsion 7 4 3 11 -2.09154 -0.00011
63 Torsion 7 4 5 12 2.31643 0.00013
64 Torsion 8 4 3 11 -44.58509 -0.00004
65 Torsion 8 4 5 12 43.35862 0.00001
66 Torsion 9 1 2 10 0.04347 -0.00002
67 Torsion 9 1 6 13 -0.11796 0.00001
68 Torsion 10 2 3 11 1.21771 0.00006
69 Torsion 12 5 6 13 -1.37235 -0.00007
Limiting step in negative mode 1 eval=-5.0D-04 grad=-7.6D-04 step= 9.0D-02
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.15343E-07
Largest S eigenvalue : 9.97892E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.15D-07 9.98D-06
!! nbf/nmo/basis-name mismatch
nbf= 290 nbf_file= 290
nmo= 288 nmo_file= 289
basis="ao basis" basis_file="ao basis"
Either an incorrect movecs file was specified, or linear dependence has changed,
or the basis name was changed.
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Load of old vectors failed. Forcing atomic density guess
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -465.13752409
Non-variational initial energy
------------------------------
Total energy = -469.653816
1-e energy = -1311.527915
2-e energy = 501.854605
HOMO = -0.266521
LUMO = -0.053650
Time after variat. SCF: 14560.5
Time prior to 1st pass: 14560.5
Grid integrated density: 60.000088882578
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.1503494493 -8.09D+02 1.65D-02 1.98D+00 14626.2
Grid integrated density: 60.000078569962
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -468.4568857815 6.93D-01 5.62D-03 7.02D+00 14691.9
Grid integrated density: 60.000077693921
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -469.1327911258 -6.76D-01 3.39D-03 9.40D-01 14757.6
Grid integrated density: 60.000077487427
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -469.2466045933 -1.14D-01 2.25D-03 1.80D-01 14823.3
Grid integrated density: 60.000077529594
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -469.2766549117 -3.01D-02 1.51D-03 3.71D-02 14889.0
Grid integrated density: 60.000077414458
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 6 -469.2864450249 -9.79D-03 9.74D-04 1.59D-02 14955.1
Grid integrated density: 60.000077419132
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -469.2913667853 -4.92D-03 5.99D-04 1.08D-02 15021.1
Grid integrated density: 60.000077374116
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -469.2945415053 -3.17D-03 3.51D-04 1.14D-02 15087.1
Grid integrated density: 60.000077285427
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 9 -469.2966955029 -2.15D-03 3.01D-04 4.30D-03 15153.1
Grid integrated density: 60.000077263526
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -469.2980912606 -1.40D-03 2.35D-04 1.16D-03 15219.1
Grid integrated density: 60.000077235964
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -469.2988807555 -7.89D-04 1.98D-04 1.16D-03 15285.1
Grid integrated density: 60.000077199933
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 12 -469.2994156244 -5.35D-04 1.92D-04 1.31D-03 15351.2
Grid integrated density: 60.000077178865
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 13 -469.2998285557 -4.13D-04 1.75D-04 1.03D-03 15417.2
Grid integrated density: 60.000077146488
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 14 -469.3001384620 -3.10D-04 1.53D-04 7.12D-04 15483.2
Grid integrated density: 60.000077133344
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 15 -469.3003687991 -2.30D-04 1.23D-04 4.59D-04 15549.2
Grid integrated density: 60.000077122390
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 16 -469.3005293812 -1.61D-04 9.97D-05 2.98D-04 15615.2
Grid integrated density: 60.000077113934
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 17 -469.3006422524 -1.13D-04 8.22D-05 1.99D-04 15681.2
Grid integrated density: 60.000077111822
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 18 -469.3007222331 -8.00D-05 6.89D-05 1.34D-04 15747.2
Grid integrated density: 60.000077113819
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 19 -469.3007784563 -5.62D-05 5.68D-05 8.99D-05 15813.3
Grid integrated density: 60.000077118004
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 20 -469.3008172467 -3.88D-05 4.96D-05 6.51D-05 15879.3
Grid integrated density: 60.000077124121
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 21 -469.3008453468 -2.81D-05 4.25D-05 4.57D-05 15945.3
Grid integrated density: 60.000077128777
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 22 -469.3008654985 -2.02D-05 3.70D-05 3.24D-05 16011.3
Grid integrated density: 60.000077133859
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 23 -469.3008802706 -1.48D-05 3.13D-05 2.24D-05 16077.4
Grid integrated density: 60.000077139306
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 24 -469.3008906570 -1.04D-05 2.66D-05 1.56D-05 16143.4
Grid integrated density: 60.000077143442
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 25 -469.3008980073 -7.35D-06 2.27D-05 1.15D-05 16209.4
Grid integrated density: 60.000077155877
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 26 -469.3009033062 -5.30D-06 1.91D-05 8.24D-06 16275.4
Grid integrated density: 60.000077151988
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 27 -469.3009071070 -3.80D-06 1.63D-05 5.80D-06 16341.4
Grid integrated density: 60.000077155068
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 28 -469.3009098162 -2.71D-06 1.38D-05 4.18D-06 16407.5
Grid integrated density: 60.000077157810
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 29 -469.3009117484 -1.93D-06 1.17D-05 3.01D-06 16473.5
Grid integrated density: 60.000077160077
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 30 -469.3009131319 -1.38D-06 1.00D-05 2.20D-06 16539.5
Grid integrated density: 60.000077162067
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 31 -469.3009141291 -9.97D-07 8.49D-06 1.58D-06 16605.6
Grid integrated density: 60.000077163693
Requested integration accuracy: 0.10E-05
Total DFT energy = -469.300914846434
One electron energy = -1320.470043465712
Coulomb energy = 568.768991738700
Exchange-Corr. energy = -57.619356815780
Nuclear repulsion energy = 340.019493696359
Numeric. integr. density = 60.000077163693
Total iterative time = 2109.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248204D+00
MO Center= 2.5D+00, 5.6D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658606 8 Na s 207 0.455440 8 Na s
205 -0.276345 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185347D+00
MO Center= 2.5D+00, 5.6D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.608044 8 Na px 210 0.453981 8 Na px
215 0.174871 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.184981D+00
MO Center= 2.5D+00, 5.6D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.632623 8 Na py 211 0.472259 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182523D+00
MO Center= 2.5D+00, 5.7D-02, -2.1D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.605338 8 Na pz 212 0.453561 8 Na pz
213 -0.174698 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.392495D-01
MO Center= 1.5D+00, 9.5D-02, -4.8D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.469061 7 O s 184 0.372851 7 O s
93 0.191114 4 C s 97 0.170158 4 C s
176 -0.162401 7 O s
Vector 14 Occ=2.000000D+00 E=-8.030048D-01
MO Center= -9.8D-01, -4.7D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235866 2 C s 151 0.236380 6 C s
6 0.232784 1 C s 64 0.177531 3 C s
122 0.178163 5 C s
Vector 15 Occ=2.000000D+00 E=-7.067718D-01
MO Center= -8.0D-01, -3.4D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255666 2 C s 151 -0.255043 6 C s
64 0.245483 3 C s 122 -0.245351 5 C s
Vector 16 Occ=2.000000D+00 E=-6.806981D-01
MO Center= -7.6D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293102 1 C s 93 -0.233961 4 C s
64 -0.185887 3 C s 122 -0.185693 5 C s
180 0.164061 7 O s 184 0.152489 7 O s
Vector 17 Occ=2.000000D+00 E=-5.676444D-01
MO Center= -6.9D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205602 2 C s 151 -0.205324 6 C s
64 -0.201319 3 C s 122 0.201121 5 C s
Vector 18 Occ=2.000000D+00 E=-5.462029D-01
MO Center= -7.7D-01, -3.4D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247860 4 C s 6 0.212972 1 C s
Vector 19 Occ=2.000000D+00 E=-4.719036D-01
MO Center= -1.0D+00, -5.4D-02, 5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.162395 1 C px
Vector 20 Occ=2.000000D+00 E=-4.208104D-01
MO Center= -6.3D-01, -1.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184507 4 C py 8 0.168879 1 C py
152 0.164536 6 C px 36 -0.159231 2 C px
65 0.154185 3 C px
Vector 21 Occ=2.000000D+00 E=-4.187075D-01
MO Center= -4.3D-01, -2.5D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.181326 4 C s
Vector 22 Occ=2.000000D+00 E=-3.822257D-01
MO Center= -8.4D-01, -3.6D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154271 6 C py
Vector 23 Occ=2.000000D+00 E=-3.793366D-01
MO Center= 2.1D-01, 2.0D-02, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.221768 7 O px 94 0.207271 4 C px
185 -0.186901 7 O px 7 0.156896 1 C px
177 -0.155846 7 O px
Vector 24 Occ=2.000000D+00 E=-3.540408D-01
MO Center= 2.9D-01, 2.6D-02, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.213835 4 C s 96 0.210752 4 C pz
183 0.179141 7 O pz 187 0.166307 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.234491D-01
MO Center= -9.4D-01, -3.8D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.170886 1 C px 152 -0.155546 6 C px
36 -0.154379 2 C px 65 0.151855 3 C px
123 0.151213 5 C px
Vector 26 Occ=2.000000D+00 E=-3.131761D-01
MO Center= -6.3D-01, -1.7D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180278 1 C py 37 -0.154808 2 C py
Vector 27 Occ=2.000000D+00 E=-2.855848D-01
MO Center= -3.2D-01, -9.0D-03, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225580 7 O pz 187 0.214256 7 O pz
9 -0.186595 1 C pz 179 0.156008 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.186368D-01
MO Center= -7.6D-01, -3.1D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196163 2 C pz 154 -0.195561 6 C pz
67 0.189121 3 C pz 125 -0.189130 5 C pz
129 -0.165658 5 C pz 71 0.164174 3 C pz
42 0.163351 2 C pz 158 -0.162738 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.138196D-01
MO Center= 1.4D+00, 9.3D-02, -4.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.384041 7 O py 182 0.377153 7 O py
178 0.264397 7 O py 130 0.262970 5 C s
72 -0.248000 3 C s 99 -0.204150 4 C py
Vector 30 Occ=2.000000D+00 E=-1.663136D-01
MO Center= -3.5D-02, 8.6D-03, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.374532 4 C s 187 0.235636 7 O pz
183 0.231345 7 O pz 9 0.197736 1 C pz
13 0.192504 1 C pz 208 -0.164818 8 Na s
179 0.160266 7 O pz 67 -0.158152 3 C pz
125 -0.157734 5 C pz 71 -0.151798 3 C pz
Vector 31 Occ=0.000000D+00 E=-7.836949D-02
MO Center= 2.8D+00, 3.4D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.990253 8 Na s 101 -0.650942 4 C s
43 0.330169 2 C s 159 0.314291 6 C s
209 0.298783 8 Na s 14 -0.249518 1 C s
207 -0.202981 8 Na s 188 -0.196647 7 O s
221 -0.180517 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.006751D-02
MO Center= 2.6D+00, 1.5D-02, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.222202 3 C s 43 1.215244 2 C s
159 -1.169700 6 C s 130 -1.112760 5 C s
16 -0.796290 1 C py 103 -0.779927 4 C py
274 0.777441 12 H s 264 -0.769523 11 H s
45 -0.696095 2 C py 74 0.679450 3 C py
Vector 33 Occ=0.000000D+00 E=-7.078472D-03
MO Center= 2.5D+00, 4.2D-02, -2.6D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.554050 1 C s 226 0.495034 8 Na px
219 0.404752 8 Na px 222 0.382640 8 Na px
72 -0.303649 3 C s 130 -0.288251 5 C s
102 -0.214215 4 C px 131 0.205216 5 C px
264 0.176450 11 H s 209 -0.173192 8 Na s
Vector 34 Occ=0.000000D+00 E=-3.435516D-04
MO Center= 3.6D+00, -5.2D-02, -5.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.231971 1 C s 225 -1.083862 8 Na s
209 1.016157 8 Na s 102 -0.740861 4 C px
228 0.698164 8 Na pz 208 0.666294 8 Na s
72 -0.639316 3 C s 130 -0.537124 5 C s
161 -0.403983 6 C py 45 0.374450 2 C py
Vector 35 Occ=0.000000D+00 E= 5.908256D-03
MO Center= 1.0D+00, 9.7D-02, 5.8D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.133603 1 C s 102 -1.353547 4 C px
72 -1.323599 3 C s 130 -1.277410 5 C s
225 0.989986 8 Na s 15 0.827967 1 C px
73 0.767779 3 C px 131 0.737752 5 C px
159 -0.687880 6 C s 244 0.635065 9 H s
Vector 36 Occ=0.000000D+00 E= 1.524956D-02
MO Center= 1.7D+00, 1.0D-01, -1.5D+00, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.864259 3 C s 130 -1.809636 5 C s
227 -1.450796 8 Na py 43 -1.130825 2 C s
159 1.129295 6 C s 223 1.100821 8 Na py
73 -0.810843 3 C px 131 0.771011 5 C px
44 -0.752356 2 C px 160 0.720901 6 C px
Vector 37 Occ=0.000000D+00 E= 1.717115D-02
MO Center= 2.7D+00, 3.5D-02, -1.7D+00, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.544720 8 Na px 222 1.514358 8 Na px
101 -1.292135 4 C s 43 0.597960 2 C s
14 -0.583489 1 C s 159 0.560436 6 C s
244 0.510318 9 H s 73 0.405134 3 C px
209 -0.403029 8 Na s 131 0.310249 5 C px
Vector 38 Occ=0.000000D+00 E= 2.443314D-02
MO Center= 7.5D-03, -1.0D-01, -8.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.234287 1 C s 72 -0.997892 3 C s
223 -0.924510 8 Na py 227 0.753201 8 Na py
159 0.742141 6 C s 75 -0.632072 3 C pz
274 -0.610730 12 H s 284 -0.575411 13 H s
102 -0.563533 4 C px 44 0.536393 2 C px
Vector 39 Occ=0.000000D+00 E= 2.489758D-02
MO Center= 1.3D+00, 9.7D-02, -1.9D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.385534 1 C s 102 -2.544637 4 C px
130 -2.247403 5 C s 224 2.080862 8 Na pz
72 -2.014131 3 C s 45 1.523766 2 C py
161 -1.387389 6 C py 228 -1.349116 8 Na pz
73 1.313086 3 C px 254 -1.221032 10 H s
Vector 40 Occ=0.000000D+00 E= 3.318464D-02
MO Center= -5.8D-01, -2.6D-01, -9.4D-02, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.892255 13 H s 72 3.621253 3 C s
130 -3.617755 5 C s 254 -3.491121 10 H s
44 -2.952931 2 C px 159 -2.835422 6 C s
160 2.696356 6 C px 16 -2.550222 1 C py
264 -2.485342 11 H s 274 2.466863 12 H s
Vector 41 Occ=0.000000D+00 E= 3.432140D-02
MO Center= -2.1D-01, 6.9D-02, -4.3D-01, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.759259 4 C s 43 -4.165056 2 C s
244 4.069288 9 H s 159 -3.506270 6 C s
15 3.271631 1 C px 132 -2.086953 5 C py
254 2.006840 10 H s 74 1.779354 3 C py
274 -1.588088 12 H s 284 1.435868 13 H s
Vector 42 Occ=0.000000D+00 E= 4.292456D-02
MO Center= -6.8D-01, -1.7D-02, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.111863 4 C s 159 -3.132398 6 C s
43 -3.028489 2 C s 15 2.820586 1 C px
14 2.763188 1 C s 244 2.494441 9 H s
264 -2.133264 11 H s 274 -2.088170 12 H s
74 1.831283 3 C py 132 -1.784109 5 C py
Vector 43 Occ=0.000000D+00 E= 4.520882D-02
MO Center= 4.0D-02, 3.0D-02, 6.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.992876 4 C s 14 6.275107 1 C s
15 4.891423 1 C px 274 -4.499021 12 H s
264 -4.225853 11 H s 244 3.636401 9 H s
74 2.941182 3 C py 132 -2.936677 5 C py
102 -2.890810 4 C px 43 -2.850831 2 C s
Vector 44 Occ=0.000000D+00 E= 5.632536D-02
MO Center= -2.5D-01, -4.4D-03, 2.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.448900 2 C s 159 -11.431750 6 C s
274 7.837044 12 H s 264 -7.664226 11 H s
131 -7.151914 5 C px 73 6.662972 3 C px
72 -6.458368 3 C s 130 6.201526 5 C s
74 5.518853 3 C py 284 -5.441143 13 H s
Vector 45 Occ=0.000000D+00 E= 6.281403D-02
MO Center= 1.2D+00, 7.7D-02, -1.7D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.351211 9 H s 254 -3.660690 10 H s
15 3.486348 1 C px 284 -3.331116 13 H s
209 2.570228 8 Na s 45 2.315317 2 C py
130 -2.304281 5 C s 264 2.254553 11 H s
161 -2.181664 6 C py 72 -2.124964 3 C s
Vector 46 Occ=0.000000D+00 E= 7.256692D-02
MO Center= -3.3D-01, -6.8D-02, -5.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.214610 10 H s 284 -4.104929 13 H s
244 4.021150 9 H s 274 3.827286 12 H s
264 3.747888 11 H s 209 -3.021864 8 Na s
45 2.874229 2 C py 161 -2.770957 6 C py
15 2.608017 1 C px 130 -2.426773 5 C s
Vector 47 Occ=0.000000D+00 E= 7.865154D-02
MO Center= 2.6D+00, 9.9D-02, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.636743 8 Na py 43 2.545338 2 C s
220 1.527086 8 Na py 101 -1.429340 4 C s
130 1.296723 5 C s 227 1.288163 8 Na py
159 -1.103675 6 C s 264 0.920083 11 H s
73 0.749544 3 C px 14 -0.727068 1 C s
Vector 48 Occ=0.000000D+00 E= 7.950293D-02
MO Center= 2.2D+00, -2.5D-02, -2.3D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.181848 4 C s 14 6.603133 1 C s
72 -4.038352 3 C s 159 -3.759228 6 C s
130 -3.521014 5 C s 43 -2.881264 2 C s
15 2.722244 1 C px 222 -2.605030 8 Na px
244 2.260745 9 H s 161 -2.249197 6 C py
Vector 49 Occ=0.000000D+00 E= 9.142568D-02
MO Center= 5.4D-01, 8.1D-03, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.069700 1 C s 72 -6.854877 3 C s
130 -5.988699 5 C s 102 -5.940880 4 C px
45 3.235803 2 C py 73 3.200859 3 C px
131 3.098183 5 C px 161 -2.912449 6 C py
104 2.767504 4 C pz 15 2.742817 1 C px
Vector 50 Occ=0.000000D+00 E= 9.864632D-02
MO Center= 1.5D+00, 5.5D-02, -1.0D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.921344 4 C s 14 5.761618 1 C s
159 -4.800655 6 C s 43 -4.328150 2 C s
130 -2.748267 5 C s 15 2.396202 1 C px
208 -2.215558 8 Na s 72 -2.091730 3 C s
221 -2.097132 8 Na pz 224 2.023654 8 Na pz
Vector 51 Occ=0.000000D+00 E= 1.033009D-01
MO Center= -3.8D-01, 1.4D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.130160 5 C s 72 -5.516232 3 C s
43 -4.203289 2 C s 16 3.704735 1 C py
159 3.354826 6 C s 160 -2.417187 6 C px
161 2.249490 6 C py 45 2.084329 2 C py
103 2.082358 4 C py 44 1.818928 2 C px
Vector 52 Occ=0.000000D+00 E= 1.042039D-01
MO Center= 7.9D-02, -1.9D-01, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.397918 8 Na s 159 -2.870495 6 C s
14 -2.650184 1 C s 101 2.263421 4 C s
264 -2.010932 11 H s 254 1.811791 10 H s
274 -1.780595 12 H s 284 1.750600 13 H s
72 1.578622 3 C s 45 -1.343683 2 C py
Vector 53 Occ=0.000000D+00 E= 1.164589D-01
MO Center= 3.2D-01, 1.4D-04, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.489827 1 C s 101 17.840166 4 C s
72 -11.301210 3 C s 130 -10.484356 5 C s
102 -9.774067 4 C px 159 -7.950223 6 C s
43 -7.503294 2 C s 15 7.081880 1 C px
45 5.457694 2 C py 161 -5.286104 6 C py
Vector 54 Occ=0.000000D+00 E= 1.276013D-01
MO Center= -1.2D+00, -9.2D-03, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.194280 6 C s 43 -7.626462 2 C s
103 4.356276 4 C py 44 -3.580577 2 C px
72 3.582077 3 C s 160 3.505229 6 C px
284 3.251416 13 H s 161 3.118746 6 C py
254 -2.819256 10 H s 131 2.330204 5 C px
Vector 55 Occ=0.000000D+00 E= 1.365560D-01
MO Center= -2.1D+00, -1.3D-01, 6.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.406707 4 C s 159 -20.067596 6 C s
43 -19.936431 2 C s 15 11.003242 1 C px
244 9.364175 9 H s 132 -8.145468 5 C py
14 7.861864 1 C s 74 7.412177 3 C py
73 -6.561250 3 C px 130 -5.683899 5 C s
Vector 56 Occ=0.000000D+00 E= 1.435675D-01
MO Center= -1.3D+00, -7.5D-02, 6.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.061736 5 C s 72 25.915860 3 C s
44 -14.759219 2 C px 160 14.464658 6 C px
16 -11.262351 1 C py 43 -8.156058 2 C s
254 -7.433059 10 H s 159 7.331380 6 C s
284 7.216775 13 H s 73 -6.973530 3 C px
Vector 57 Occ=0.000000D+00 E= 1.468466D-01
MO Center= -6.1D-01, -2.6D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.522689 5 C s 72 -10.813167 3 C s
43 8.750743 2 C s 159 -7.838677 6 C s
161 7.385302 6 C py 45 6.307976 2 C py
131 -5.698769 5 C px 73 5.482011 3 C px
284 4.710486 13 H s 254 -3.724259 10 H s
Vector 58 Occ=0.000000D+00 E= 1.478173D-01
MO Center= -1.2D+00, 4.8D-02, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.661206 1 C px 244 5.483075 9 H s
101 -4.968083 4 C s 131 4.404460 5 C px
73 3.714358 3 C px 274 -3.655562 12 H s
254 3.467454 10 H s 264 -3.479177 11 H s
104 3.119940 4 C pz 74 3.007003 3 C py
Vector 59 Occ=0.000000D+00 E= 1.531110D-01
MO Center= -1.5D-01, -4.7D-02, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.117853 1 C s 101 16.432020 4 C s
15 9.060329 1 C px 130 -8.145294 5 C s
274 -7.383339 12 H s 45 6.200828 2 C py
43 -6.052028 2 C s 131 5.969266 5 C px
264 -5.964900 11 H s 72 -5.660793 3 C s
Vector 60 Occ=0.000000D+00 E= 1.551732D-01
MO Center= -6.6D-01, -2.2D-03, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.638053 1 C s 101 14.799919 4 C s
130 -12.098325 5 C s 43 -10.356345 2 C s
72 -9.271098 3 C s 15 6.617257 1 C px
102 -5.494279 4 C px 45 5.015654 2 C py
161 -3.924594 6 C py 244 3.871979 9 H s
Vector 61 Occ=0.000000D+00 E= 1.571192D-01
MO Center= 4.5D-01, 3.6D-02, 9.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -44.594997 6 C s 43 43.363666 2 C s
72 -28.770255 3 C s 130 26.809614 5 C s
131 -22.057317 5 C px 73 21.223483 3 C px
44 14.761490 2 C px 160 -13.638121 6 C px
103 -11.920869 4 C py 264 -11.774256 11 H s
Vector 62 Occ=0.000000D+00 E= 1.628133D-01
MO Center= -4.6D-01, -4.4D-02, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.330853 6 C s 43 14.357213 2 C s
72 -10.007393 3 C s 130 9.961017 5 C s
44 5.828243 2 C px 160 -5.675568 6 C px
131 -4.891259 5 C px 73 4.109227 3 C px
132 -2.791704 5 C py 74 -2.451768 3 C py
Vector 63 Occ=0.000000D+00 E= 1.641611D-01
MO Center= -9.2D-01, 1.3D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.684544 1 C s 15 8.459922 1 C px
72 -7.866471 3 C s 73 6.524169 3 C px
102 -4.363693 4 C px 159 -4.312484 6 C s
244 4.177761 9 H s 46 -3.996529 2 C pz
104 -3.910738 4 C pz 101 3.517990 4 C s
Vector 64 Occ=0.000000D+00 E= 1.734605D-01
MO Center= 3.4D-01, 2.2D-02, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.409146 1 C s 72 -9.811364 3 C s
130 -9.355005 5 C s 101 -5.663544 4 C s
160 4.975863 6 C px 44 4.911330 2 C px
45 3.099520 2 C py 104 2.936253 4 C pz
43 2.746622 2 C s 102 2.714723 4 C px
Vector 65 Occ=0.000000D+00 E= 1.792224D-01
MO Center= -5.3D-02, 4.1D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.504363 2 C py 72 -10.019829 3 C s
74 -9.862519 3 C py 159 8.139588 6 C s
264 6.875772 11 H s 101 -6.743843 4 C s
103 6.414271 4 C py 131 5.446878 5 C px
254 -4.992578 10 H s 14 4.903998 1 C s
Vector 66 Occ=0.000000D+00 E= 1.798480D-01
MO Center= 1.5D-01, -3.7D-01, 4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.709991 4 C s 132 -9.298468 5 C py
130 9.133933 5 C s 161 9.067253 6 C py
43 -6.854704 2 C s 274 -6.078196 12 H s
14 -5.605087 1 C s 73 -5.176853 3 C px
103 4.882771 4 C py 284 4.533337 13 H s
Vector 67 Occ=0.000000D+00 E= 1.897645D-01
MO Center= -1.2D+00, -5.0D-02, 8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.918562 4 C s 15 9.890755 1 C px
244 8.538066 9 H s 254 -8.313640 10 H s
284 -8.230760 13 H s 161 -7.884348 6 C py
14 7.487637 1 C s 130 -7.468732 5 C s
45 7.203025 2 C py 274 6.473445 12 H s
Vector 68 Occ=0.000000D+00 E= 1.958386D-01
MO Center= -2.9D-01, -7.3D-02, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.089602 5 C s 72 -22.472302 3 C s
16 19.983752 1 C py 160 -19.554378 6 C px
14 -12.131077 1 C s 44 12.178579 2 C px
131 -8.783469 5 C px 74 5.015939 3 C py
162 3.495215 6 C pz 274 3.227488 12 H s
Vector 69 Occ=0.000000D+00 E= 1.989968D-01
MO Center= -2.7D-01, -2.9D-02, -2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.585562 1 C s 72 -31.918106 3 C s
44 18.734869 2 C px 130 -17.390547 5 C s
73 13.275452 3 C px 101 -12.937725 4 C s
160 12.079809 6 C px 45 11.905515 2 C py
159 11.275070 6 C s 131 10.889205 5 C px
Vector 70 Occ=0.000000D+00 E= 2.235246D-01
MO Center= -9.3D-01, -4.6D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.785916 2 C s 159 -62.465615 6 C s
16 -34.714397 1 C py 103 -24.030831 4 C py
130 -23.437303 5 C s 72 20.846684 3 C s
160 16.971773 6 C px 161 -15.762542 6 C py
45 -15.113307 2 C py 101 -14.589665 4 C s
Vector 71 Occ=0.000000D+00 E= 2.262473D-01
MO Center= -5.4D-01, -3.4D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.239383 4 C s 159 -36.996196 6 C s
14 17.734326 1 C s 130 -12.402621 5 C s
131 -8.553825 5 C px 132 -7.310988 5 C py
16 -7.157623 1 C py 44 -7.145773 2 C px
74 7.019576 3 C py 15 6.687189 1 C px
Vector 72 Occ=0.000000D+00 E= 2.338802D-01
MO Center= -4.2D-01, -3.5D-02, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.558697 1 C s 101 60.694418 4 C s
72 -33.973227 3 C s 159 -31.626175 6 C s
43 -29.571574 2 C s 130 -27.196313 5 C s
15 15.621130 1 C px 102 -14.121973 4 C px
45 8.825394 2 C py 132 -8.495687 5 C py
Vector 73 Occ=0.000000D+00 E= 2.413621D-01
MO Center= 1.2D-01, 1.2D-02, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 43.089526 1 C s 101 -35.066853 4 C s
72 -29.334775 3 C s 130 -21.528254 5 C s
159 18.460859 6 C s 44 16.272595 2 C px
73 16.146358 3 C px 131 15.351467 5 C px
160 13.752882 6 C px 45 11.779170 2 C py
Vector 74 Occ=0.000000D+00 E= 2.581792D-01
MO Center= -2.3D-01, -2.3D-02, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -87.490680 5 C s 72 83.645762 3 C s
43 -39.988179 2 C s 160 39.148663 6 C px
44 -37.736937 2 C px 159 37.729237 6 C s
16 -34.692134 1 C py 131 27.800040 5 C px
73 -26.943243 3 C px 45 -9.852292 2 C py
Vector 75 Occ=0.000000D+00 E= 2.616396D-01
MO Center= 5.5D-01, 8.8D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.129363 4 C s 14 -29.014396 1 C s
159 -25.364886 6 C s 43 -18.955813 2 C s
131 -17.819069 5 C px 73 -17.587620 3 C px
72 12.531093 3 C s 45 -10.417028 2 C py
44 -9.880925 2 C px 160 -8.775296 6 C px
Vector 76 Occ=0.000000D+00 E= 2.700035D-01
MO Center= 1.8D+00, 6.5D-02, -9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.976204 5 C s 72 -11.897557 3 C s
14 -11.584938 1 C s 101 -10.118243 4 C s
16 8.768739 1 C py 44 7.608039 2 C px
160 -7.416416 6 C px 159 6.982543 6 C s
161 6.697458 6 C py 103 6.029848 4 C py
Vector 77 Occ=0.000000D+00 E= 2.738671D-01
MO Center= 1.8D+00, -9.4D-02, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.987361 4 C s 159 -20.905776 6 C s
43 -19.659448 2 C s 14 18.151766 1 C s
72 -14.672336 3 C s 102 -9.844700 4 C px
132 -9.125514 5 C py 160 -9.127975 6 C px
74 6.660329 3 C py 131 -5.797490 5 C px
Vector 78 Occ=0.000000D+00 E= 2.852606D-01
MO Center= 1.2D+00, -1.9D-03, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.538754 4 C s 159 -29.948326 6 C s
43 -27.673034 2 C s 102 -12.955356 4 C px
14 12.533508 1 C s 132 -11.559803 5 C py
15 11.501821 1 C px 160 -10.999873 6 C px
74 10.419059 3 C py 72 -8.531714 3 C s
Vector 79 Occ=0.000000D+00 E= 3.050098D-01
MO Center= -5.4D-01, -9.5D-02, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.527862 6 C s 43 -26.845169 2 C s
16 16.825048 1 C py 72 -12.651264 3 C s
131 12.290390 5 C px 44 11.315364 2 C px
74 -8.357826 3 C py 103 8.176781 4 C py
73 -7.697352 3 C px 264 7.491844 11 H s
Vector 80 Occ=0.000000D+00 E= 3.077540D-01
MO Center= -3.2D-01, 2.7D-02, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.169152 1 C s 130 -15.593591 5 C s
72 -14.020229 3 C s 43 12.161253 2 C s
45 11.566772 2 C py 160 10.188127 6 C px
132 9.967711 5 C py 161 -9.960962 6 C py
73 9.404173 3 C px 101 -7.184213 4 C s
Vector 81 Occ=0.000000D+00 E= 3.112200D-01
MO Center= -4.9D-01, -2.1D-02, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.303814 4 C s 43 -10.475440 2 C s
159 -9.970424 6 C s 97 -8.886076 4 C s
15 8.828993 1 C px 73 -7.688646 3 C px
131 -7.604329 5 C px 244 7.122973 9 H s
160 -6.821282 6 C px 44 -5.670864 2 C px
Vector 82 Occ=0.000000D+00 E= 3.208382D-01
MO Center= -1.7D-01, -4.2D-02, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.792997 5 C py 161 7.809240 6 C py
74 7.434109 3 C py 274 -6.667177 12 H s
264 -6.338967 11 H s 45 -6.186990 2 C py
284 5.829736 13 H s 254 5.316221 10 H s
130 4.788521 5 C s 273 -4.114351 12 H s
Vector 83 Occ=0.000000D+00 E= 3.305007D-01
MO Center= -1.6D+00, -5.7D-02, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.128342 5 C s 72 -45.527153 3 C s
43 42.567650 2 C s 159 -42.633633 6 C s
44 26.781119 2 C px 160 -25.371307 6 C px
131 -23.336403 5 C px 73 22.321625 3 C px
16 15.448550 1 C py 103 -12.287638 4 C py
Vector 84 Occ=0.000000D+00 E= 3.407337D-01
MO Center= 7.8D-01, 3.5D-03, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 58.794906 1 C s 72 -28.784716 3 C s
130 -28.508680 5 C s 101 24.379016 4 C s
15 17.506553 1 C px 102 -15.623826 4 C px
45 14.561109 2 C py 161 -14.380825 6 C py
131 10.644098 5 C px 73 10.387340 3 C px
Vector 85 Occ=0.000000D+00 E= 3.425717D-01
MO Center= 4.2D-01, 5.3D-02, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.719254 1 C px 244 6.048484 9 H s
160 -4.894855 6 C px 101 3.932485 4 C s
243 3.810371 9 H s 44 -3.134599 2 C px
17 -2.656448 1 C pz 208 2.616318 8 Na s
74 2.204364 3 C py 159 -2.146654 6 C s
Vector 86 Occ=0.000000D+00 E= 3.534226D-01
MO Center= 1.6D+00, 8.0D-02, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.818881 5 C s 72 -22.919170 3 C s
16 16.474074 1 C py 159 15.706969 6 C s
43 -14.520054 2 C s 103 11.788915 4 C py
160 -11.683255 6 C px 44 10.173372 2 C px
45 8.819527 2 C py 161 8.639160 6 C py
Vector 87 Occ=0.000000D+00 E= 3.771109D-01
MO Center= 1.3D-01, 5.2D-03, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.847543 1 C s 101 34.274634 4 C s
15 18.342958 1 C px 130 -17.762015 5 C s
72 -16.991380 3 C s 43 -16.455359 2 C s
159 -14.351475 6 C s 244 8.543529 9 H s
132 -7.502105 5 C py 188 -6.735640 7 O s
Vector 88 Occ=0.000000D+00 E= 3.806912D-01
MO Center= -7.9D-01, -1.1D-02, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.146531 3 C s 130 -27.463875 5 C s
159 25.514330 6 C s 43 -23.496623 2 C s
131 17.756068 5 C px 73 -16.915565 3 C px
44 -14.511309 2 C px 160 13.960107 6 C px
74 -13.096856 3 C py 16 -12.660458 1 C py
Vector 89 Occ=0.000000D+00 E= 3.853376D-01
MO Center= 2.2D+00, 8.0D-02, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.624746 4 C s 159 -5.763677 6 C s
131 -5.194922 5 C px 160 -4.046922 6 C px
208 -3.923696 8 Na s 14 -3.494756 1 C s
188 -3.512080 7 O s 235 3.475303 8 Na dxx
240 3.481718 8 Na dzz 274 3.129402 12 H s
Vector 90 Occ=0.000000D+00 E= 4.106553D-01
MO Center= 1.3D-03, -1.9D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.808725 2 C s 159 -11.424411 6 C s
161 -8.965646 6 C py 45 -8.915297 2 C py
103 -5.160183 4 C py 72 5.064764 3 C s
130 -4.970759 5 C s 68 -4.721114 3 C s
126 4.596645 5 C s 254 4.541081 10 H s
Vector 91 Occ=0.000000D+00 E= 4.162380D-01
MO Center= 1.1D+00, 6.6D-02, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.194578 4 C s 14 22.627032 1 C s
159 -19.037456 6 C s 43 -18.100205 2 C s
188 -10.550754 7 O s 72 -9.081483 3 C s
130 -8.023126 5 C s 161 -5.837761 6 C py
45 5.452141 2 C py 131 -5.262450 5 C px
Vector 92 Occ=0.000000D+00 E= 4.388619D-01
MO Center= 1.7D+00, 7.4D-02, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.273830 3 C s 130 -31.067723 5 C s
16 -13.296674 1 C py 160 12.930484 6 C px
44 -12.587272 2 C px 73 -10.965323 3 C px
131 10.887897 5 C px 43 -8.833798 2 C s
159 8.620250 6 C s 45 -7.162540 2 C py
Vector 93 Occ=0.000000D+00 E= 4.420342D-01
MO Center= -1.0D+00, -5.3D-02, 5.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.506983 1 C s 101 3.536020 4 C s
39 3.432601 2 C s 126 3.419121 5 C s
155 3.417869 6 C s 68 3.319419 3 C s
43 -2.921844 2 C s 159 -2.455434 6 C s
97 2.364794 4 C s 6 -2.000418 1 C s
Vector 94 Occ=0.000000D+00 E= 4.516879D-01
MO Center= -1.0D-01, 1.5D-02, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.342711 4 C s 14 32.470751 1 C s
159 -15.826250 6 C s 102 -15.460896 4 C px
43 -15.175521 2 C s 72 -13.521997 3 C s
130 -12.523375 5 C s 15 11.201764 1 C px
161 -9.343947 6 C py 45 8.884621 2 C py
Vector 95 Occ=0.000000D+00 E= 4.767601D-01
MO Center= -4.0D-01, 2.2D-02, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.638160 5 C s 68 7.158217 3 C s
155 -5.855837 6 C s 14 -5.562529 1 C s
43 -4.961434 2 C s 159 4.069818 6 C s
72 -3.766522 3 C s 160 -3.699171 6 C px
39 3.160312 2 C s 102 3.156756 4 C px
Vector 96 Occ=0.000000D+00 E= 4.786126D-01
MO Center= 8.0D-01, -2.1D-03, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.622007 1 C s 72 -7.974202 3 C s
102 -7.936426 4 C px 126 -7.096533 5 C s
73 5.449555 3 C px 131 5.342640 5 C px
39 4.983649 2 C s 45 4.042176 2 C py
130 -3.978243 5 C s 189 3.635018 7 O px
Vector 97 Occ=0.000000D+00 E= 4.950529D-01
MO Center= -5.2D-01, -3.7D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.786941 4 C s 14 -17.635021 1 C s
159 -12.702922 6 C s 97 -12.305199 4 C s
43 -11.514823 2 C s 131 -9.010664 5 C px
73 -8.176104 3 C px 130 7.505516 5 C s
160 -7.541291 6 C px 44 -5.288666 2 C px
Vector 98 Occ=0.000000D+00 E= 5.152153D-01
MO Center= -7.9D-01, 1.4D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -12.596034 5 C s 72 12.183729 3 C s
44 -7.714368 2 C px 16 -7.151051 1 C py
160 6.894755 6 C px 73 -4.354881 3 C px
159 -3.697432 6 C s 264 2.887461 11 H s
131 2.789159 5 C px 39 -2.272627 2 C s
center of mass
--------------
x = 0.39651160 y = 0.00763151 z = -0.14814739
moments of inertia (a.u.)
------------------
753.763488997634 -30.610013365863 610.306426562822
-30.610013365863 1600.525513002643 19.283887035691
610.306426562822 19.283887035691 1475.519175659510
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 1.947845 -6.394214 -6.394214 14.736272
1 0 1 0 -0.028210 -0.063970 -0.063970 0.099731
1 0 0 1 -3.206851 0.240123 0.240123 -3.687096
2 2 0 0 -25.863685 -318.861558 -318.861558 611.859432
2 1 1 0 -0.255554 -7.696674 -7.696674 15.137794
2 1 0 1 -15.677914 147.519926 147.519926 -310.717765
2 0 2 0 -34.031402 -111.828596 -111.828596 189.625789
2 0 1 1 -0.311356 4.903313 4.903313 -10.117982
2 0 0 2 -23.317538 -120.598401 -120.598401 217.879265
Line search:
step= 1.00 grad=-2.6D-04 hess= 1.0D-04 energy= -469.300915 mode=downhill
new step= 1.28 predicted energy= -469.300923
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.16190694 -0.11388973 0.82616520
2 C 6.0000 -1.53622130 1.12243342 0.67247395
3 C 6.0000 -0.18395715 1.20778565 0.36933910
4 C 6.0000 0.61006322 0.04742370 0.19412669
5 C 6.0000 -0.04456166 -1.19718318 0.36987771
6 C 6.0000 -1.39778113 -1.26955218 0.67324428
7 O 8.0000 1.88277498 0.12076565 -0.12625132
8 Na 11.0000 2.48994346 0.05548387 -2.06800137
9 H 1.0000 -3.21598957 -0.17494260 1.05782387
10 H 1.0000 -2.10996582 2.03360658 0.79410972
11 H 1.0000 0.29533108 2.17317322 0.25948423
12 H 1.0000 0.54386160 -2.10103560 0.26410471
13 H 1.0000 -1.86176646 -2.24103396 0.79640206
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 339.9542331413
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
14.7717217984 0.0913143452 -3.6939218963
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.17363E-07
Largest S eigenvalue : 9.92685E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.17D-07 9.93D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 16674.2
Time prior to 1st pass: 16674.2
Grid integrated density: 60.000071665280
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3009225936 -8.09D+02 1.36D-04 6.12D-05 16740.4
Grid integrated density: 60.000071707433
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -469.3009319760 -9.38D-06 1.92D-05 1.24D-05 16806.7
Grid integrated density: 60.000071708244
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -469.3009311160 8.60D-07 1.43D-05 2.29D-05 16872.9
Grid integrated density: 60.000071710908
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -469.3009331226 -2.01D-06 3.70D-06 3.57D-07 16939.1
Grid integrated density: 60.000071707315
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -469.3009331591 -3.64D-08 1.05D-06 1.01D-07 17005.3
Total DFT energy = -469.300933159087
One electron energy = -1320.348979986768
Coulomb energy = 568.714008075995
Exchange-Corr. energy = -57.620194389602
Nuclear repulsion energy = 339.954233141288
Numeric. integr. density = 60.000071707315
Total iterative time = 331.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248520D+00
MO Center= 2.5D+00, 5.5D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658612 8 Na s 207 0.455438 8 Na s
205 -0.276347 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185664D+00
MO Center= 2.5D+00, 5.5D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.606803 8 Na px 210 0.453059 8 Na px
215 0.179027 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185299D+00
MO Center= 2.5D+00, 5.5D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.632592 8 Na py 211 0.472240 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182822D+00
MO Center= 2.5D+00, 5.6D-02, -2.1D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.604151 8 Na pz 212 0.452673 8 Na pz
213 -0.178890 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.400903D-01
MO Center= 1.5D+00, 9.5D-02, -5.0D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.469153 7 O s 184 0.372580 7 O s
93 0.191171 4 C s 97 0.169505 4 C s
176 -0.162429 7 O s
Vector 14 Occ=2.000000D+00 E=-8.026304D-01
MO Center= -9.8D-01, -4.8D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235857 2 C s 151 0.236388 6 C s
6 0.232682 1 C s 64 0.177650 3 C s
122 0.178318 5 C s
Vector 15 Occ=2.000000D+00 E=-7.065781D-01
MO Center= -8.0D-01, -3.4D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255556 2 C s 151 -0.254979 6 C s
64 0.245574 3 C s 122 -0.245343 5 C s
Vector 16 Occ=2.000000D+00 E=-6.802464D-01
MO Center= -7.7D-01, -3.4D-02, 5.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293286 1 C s 93 -0.233725 4 C s
64 -0.185840 3 C s 122 -0.185761 5 C s
180 0.163877 7 O s 184 0.152228 7 O s
Vector 17 Occ=2.000000D+00 E=-5.674134D-01
MO Center= -6.9D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205740 2 C s 151 -0.205429 6 C s
64 -0.201133 3 C s 122 0.200976 5 C s
Vector 18 Occ=2.000000D+00 E=-5.459896D-01
MO Center= -7.7D-01, -3.4D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247733 4 C s 6 0.212967 1 C s
Vector 19 Occ=2.000000D+00 E=-4.716051D-01
MO Center= -1.0D+00, -5.4D-02, 5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.162263 1 C px
Vector 20 Occ=2.000000D+00 E=-4.206094D-01
MO Center= -6.3D-01, -1.6D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184550 4 C py 8 0.169197 1 C py
152 0.164173 6 C px 36 -0.159055 2 C px
65 0.153567 3 C px
Vector 21 Occ=2.000000D+00 E=-4.186796D-01
MO Center= -4.2D-01, -2.5D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.181086 4 C s
Vector 22 Occ=2.000000D+00 E=-3.821345D-01
MO Center= -8.4D-01, -3.6D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154258 6 C py
Vector 23 Occ=2.000000D+00 E=-3.793373D-01
MO Center= 2.1D-01, 2.0D-02, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.221258 7 O px 94 0.207225 4 C px
185 -0.186458 7 O px 7 0.156518 1 C px
177 -0.155513 7 O px
Vector 24 Occ=2.000000D+00 E=-3.540681D-01
MO Center= 3.0D-01, 2.7D-02, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.215614 4 C s 96 0.211113 4 C pz
183 0.180249 7 O pz 187 0.167382 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.232512D-01
MO Center= -9.5D-01, -3.8D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171295 1 C px 152 -0.155873 6 C px
36 -0.154762 2 C px 65 0.151951 3 C px
123 0.151268 5 C px
Vector 26 Occ=2.000000D+00 E=-3.132115D-01
MO Center= -6.3D-01, -1.7D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180337 1 C py 37 -0.154823 2 C py
Vector 27 Occ=2.000000D+00 E=-2.855152D-01
MO Center= -3.3D-01, -9.7D-03, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224832 7 O pz 187 0.213481 7 O pz
9 -0.186754 1 C pz 179 0.155470 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.184344D-01
MO Center= -7.5D-01, -3.1D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.196008 2 C pz 154 -0.195399 6 C pz
67 0.188684 3 C pz 125 -0.188665 5 C pz
129 -0.165379 5 C pz 42 0.163221 2 C pz
71 0.163895 3 C pz 158 -0.162602 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.137266D-01
MO Center= 1.4D+00, 9.3D-02, -4.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.383396 7 O py 182 0.376427 7 O py
178 0.263871 7 O py 130 0.260344 5 C s
72 -0.245367 3 C s 99 -0.204523 4 C py
Vector 30 Occ=2.000000D+00 E=-1.659426D-01
MO Center= -4.2D-02, 8.3D-03, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.369224 4 C s 187 0.235159 7 O pz
183 0.230798 7 O pz 9 0.198092 1 C pz
13 0.193026 1 C pz 208 -0.160970 8 Na s
179 0.159863 7 O pz 67 -0.158323 3 C pz
125 -0.157917 5 C pz 71 -0.152302 3 C pz
Vector 31 Occ=0.000000D+00 E=-7.858053D-02
MO Center= 2.9D+00, 3.3D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.990608 8 Na s 101 -0.651926 4 C s
43 0.329279 2 C s 159 0.314062 6 C s
209 0.298058 8 Na s 14 -0.253532 1 C s
207 -0.203263 8 Na s 188 -0.196643 7 O s
221 -0.180945 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.015583D-02
MO Center= 2.6D+00, 9.4D-03, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.220112 2 C s 72 1.219829 3 C s
159 -1.171500 6 C s 130 -1.106128 5 C s
16 -0.798553 1 C py 274 0.780580 12 H s
103 -0.776574 4 C py 264 -0.771762 11 H s
45 -0.698991 2 C py 74 0.682112 3 C py
Vector 33 Occ=0.000000D+00 E=-7.160338D-03
MO Center= 2.6D+00, 4.1D-02, -2.6D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.575308 1 C s 226 0.489999 8 Na px
219 0.404364 8 Na px 222 0.384712 8 Na px
72 -0.308634 3 C s 130 -0.302596 5 C s
102 -0.227357 4 C px 131 0.211868 5 C px
73 0.176745 3 C px 209 -0.170163 8 Na s
Vector 34 Occ=0.000000D+00 E=-4.263699D-04
MO Center= 3.6D+00, -5.7D-02, -5.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.251349 1 C s 225 -1.079092 8 Na s
209 1.015369 8 Na s 102 -0.751605 4 C px
228 0.696682 8 Na pz 208 0.667607 8 Na s
72 -0.652772 3 C s 130 -0.542107 5 C s
161 -0.405370 6 C py 45 0.378255 2 C py
Vector 35 Occ=0.000000D+00 E= 5.901124D-03
MO Center= 1.0D+00, 9.7D-02, 5.6D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.132025 1 C s 102 -1.355777 4 C px
72 -1.321891 3 C s 130 -1.275898 5 C s
225 0.996071 8 Na s 15 0.821116 1 C px
73 0.765598 3 C px 131 0.736816 5 C px
159 -0.682459 6 C s 244 0.626958 9 H s
Vector 36 Occ=0.000000D+00 E= 1.527671D-02
MO Center= 1.7D+00, 1.0D-01, -1.5D+00, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.854230 3 C s 130 -1.805560 5 C s
227 -1.461477 8 Na py 43 -1.135076 2 C s
159 1.114296 6 C s 223 1.111456 8 Na py
73 -0.813469 3 C px 131 0.766958 5 C px
44 -0.753148 2 C px 160 0.717221 6 C px
Vector 37 Occ=0.000000D+00 E= 1.716296D-02
MO Center= 2.7D+00, 3.8D-02, -1.7D+00, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.547206 8 Na px 222 1.510729 8 Na px
101 -1.249742 4 C s 43 0.572083 2 C s
159 0.550836 6 C s 14 -0.533152 1 C s
244 0.504782 9 H s 73 0.402957 3 C px
209 -0.400522 8 Na s 131 0.321464 5 C px
Vector 38 Occ=0.000000D+00 E= 2.453389D-02
MO Center= 6.5D-02, -1.3D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.917595 1 C s 72 -1.211080 3 C s
102 -0.886570 4 C px 223 -0.867091 8 Na py
159 0.767458 6 C s 224 0.735001 8 Na pz
227 0.701765 8 Na py 284 -0.690331 13 H s
75 -0.659872 3 C pz 131 0.652461 5 C px
Vector 39 Occ=0.000000D+00 E= 2.483689D-02
MO Center= 1.2D+00, 1.3D-01, -1.8D+00, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.166635 1 C s 102 -2.446912 4 C px
130 -2.211489 5 C s 224 2.004281 8 Na pz
72 -1.878866 3 C s 45 1.460117 2 C py
161 -1.321563 6 C py 228 -1.305725 8 Na pz
73 1.281022 3 C px 254 -1.208178 10 H s
Vector 40 Occ=0.000000D+00 E= 3.321831D-02
MO Center= -5.8D-01, -2.6D-01, -9.3D-02, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.877330 13 H s 72 3.581673 3 C s
130 -3.565735 5 C s 254 -3.478237 10 H s
44 -2.928648 2 C px 159 -2.865215 6 C s
160 2.677392 6 C px 16 -2.544411 1 C py
264 -2.498427 11 H s 274 2.498301 12 H s
Vector 41 Occ=0.000000D+00 E= 3.438341D-02
MO Center= -2.3D-01, 6.4D-02, -4.2D-01, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.726196 4 C s 43 -4.148957 2 C s
244 4.072893 9 H s 159 -3.486376 6 C s
15 3.261936 1 C px 132 -2.083744 5 C py
254 2.009340 10 H s 74 1.776156 3 C py
274 -1.582336 12 H s 284 1.458422 13 H s
Vector 42 Occ=0.000000D+00 E= 4.316526D-02
MO Center= -6.7D-01, -1.2D-02, -8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.542423 4 C s 159 -3.257560 6 C s
43 -3.145804 2 C s 14 3.065396 1 C s
15 3.047845 1 C px 244 2.657042 9 H s
264 -2.343507 11 H s 274 -2.307055 12 H s
74 1.978687 3 C py 132 -1.926071 5 C py
Vector 43 Occ=0.000000D+00 E= 4.529058D-02
MO Center= 3.1D-02, 3.0D-02, 6.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.574099 4 C s 14 6.137347 1 C s
15 4.751859 1 C px 274 -4.398441 12 H s
264 -4.119399 11 H s 244 3.515577 9 H s
74 2.850869 3 C py 102 -2.857114 4 C px
132 -2.848330 5 C py 43 -2.688513 2 C s
Vector 44 Occ=0.000000D+00 E= 5.634370D-02
MO Center= -2.5D-01, -4.2D-03, 2.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.451358 2 C s 159 -11.433689 6 C s
274 7.838801 12 H s 264 -7.665099 11 H s
131 -7.141437 5 C px 73 6.655472 3 C px
72 -6.416325 3 C s 130 6.152295 5 C s
74 5.519908 3 C py 284 -5.460310 13 H s
Vector 45 Occ=0.000000D+00 E= 6.278268D-02
MO Center= 1.2D+00, 7.8D-02, -1.7D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.339947 9 H s 254 -3.647689 10 H s
15 3.491327 1 C px 284 -3.308367 13 H s
209 2.577643 8 Na s 45 2.316585 2 C py
130 -2.317348 5 C s 264 2.237351 11 H s
161 -2.173576 6 C py 72 -2.133729 3 C s
Vector 46 Occ=0.000000D+00 E= 7.264963D-02
MO Center= -3.3D-01, -7.1D-02, -5.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.225857 10 H s 284 -4.115633 13 H s
244 4.028374 9 H s 274 3.846016 12 H s
264 3.759399 11 H s 209 -3.021980 8 Na s
45 2.887725 2 C py 161 -2.781023 6 C py
15 2.612912 1 C px 130 -2.457052 5 C s
Vector 47 Occ=0.000000D+00 E= 7.853705D-02
MO Center= 2.6D+00, 9.7D-02, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.640802 8 Na py 43 2.517997 2 C s
220 1.528224 8 Na py 101 -1.361220 4 C s
227 1.291103 8 Na py 130 1.267417 5 C s
159 -1.139454 6 C s 264 0.930795 11 H s
73 0.754194 3 C px 74 -0.704043 3 C py
Vector 48 Occ=0.000000D+00 E= 7.942880D-02
MO Center= 2.2D+00, -2.3D-02, -2.3D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.085081 4 C s 14 6.508782 1 C s
72 -4.008536 3 C s 159 -3.685870 6 C s
130 -3.499043 5 C s 43 -2.833671 2 C s
15 2.708352 1 C px 222 -2.604849 8 Na px
244 2.268599 9 H s 161 -2.237126 6 C py
Vector 49 Occ=0.000000D+00 E= 9.141503D-02
MO Center= 5.4D-01, 8.2D-03, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.082404 1 C s 72 -6.873750 3 C s
130 -5.995861 5 C s 102 -5.951839 4 C px
45 3.250010 2 C py 73 3.191218 3 C px
131 3.089297 5 C px 161 -2.925608 6 C py
104 2.785324 4 C pz 15 2.743438 1 C px
Vector 50 Occ=0.000000D+00 E= 9.854995D-02
MO Center= 1.5D+00, 5.5D-02, -1.0D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.952306 4 C s 14 5.850238 1 C s
159 -4.802369 6 C s 43 -4.329202 2 C s
130 -2.805185 5 C s 15 2.420996 1 C px
208 -2.211317 8 Na s 72 -2.155726 3 C s
221 -2.090425 8 Na pz 224 2.029126 8 Na pz
Vector 51 Occ=0.000000D+00 E= 1.034048D-01
MO Center= -3.7D-01, 1.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.268718 5 C s 72 -5.625924 3 C s
43 -4.006532 2 C s 16 3.727666 1 C py
159 3.106866 6 C s 160 -2.500823 6 C px
161 2.235284 6 C py 45 2.048301 2 C py
103 1.992381 4 C py 44 1.893936 2 C px
Vector 52 Occ=0.000000D+00 E= 1.041986D-01
MO Center= 7.5D-02, -2.1D-01, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.383564 8 Na s 159 -2.897358 6 C s
14 -2.579910 1 C s 101 2.244961 4 C s
264 -2.022889 11 H s 254 1.808163 10 H s
274 -1.771145 12 H s 284 1.746695 13 H s
72 1.624940 3 C s 45 -1.362320 2 C py
Vector 53 Occ=0.000000D+00 E= 1.165086D-01
MO Center= 3.1D-01, -4.9D-04, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.354086 1 C s 101 17.701709 4 C s
72 -11.264930 3 C s 130 -10.425403 5 C s
102 -9.747225 4 C px 159 -7.855755 6 C s
43 -7.403220 2 C s 15 7.015621 1 C px
45 5.432045 2 C py 161 -5.262847 6 C py
Vector 54 Occ=0.000000D+00 E= 1.276133D-01
MO Center= -1.2D+00, -7.3D-03, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.151554 6 C s 43 -7.551567 2 C s
103 4.350571 4 C py 44 -3.536208 2 C px
72 3.518436 3 C s 160 3.465484 6 C px
284 3.239847 13 H s 161 3.129949 6 C py
254 -2.798762 10 H s 131 2.295492 5 C px
Vector 55 Occ=0.000000D+00 E= 1.366498D-01
MO Center= -2.0D+00, -1.3D-01, 6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.498198 4 C s 159 -20.021405 6 C s
43 -19.911117 2 C s 15 10.990224 1 C px
244 9.343990 9 H s 132 -8.152497 5 C py
14 7.947179 1 C s 74 7.422297 3 C py
73 -6.558047 3 C px 130 -5.770670 5 C s
Vector 56 Occ=0.000000D+00 E= 1.436544D-01
MO Center= -1.3D+00, -7.6D-02, 6.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -26.928056 5 C s 72 25.753857 3 C s
44 -14.686041 2 C px 160 14.402282 6 C px
16 -11.223299 1 C py 43 -8.089119 2 C s
254 -7.362695 10 H s 159 7.254184 6 C s
284 7.143045 13 H s 73 -6.961400 3 C px
Vector 57 Occ=0.000000D+00 E= 1.468487D-01
MO Center= -6.2D-01, -2.6D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.277464 5 C s 72 -10.529973 3 C s
43 8.698278 2 C s 159 -7.809767 6 C s
161 7.420322 6 C py 45 6.324203 2 C py
131 -5.681347 5 C px 73 5.401566 3 C px
284 4.776824 13 H s 254 -3.801825 10 H s
Vector 58 Occ=0.000000D+00 E= 1.479166D-01
MO Center= -1.2D+00, 4.8D-02, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.656434 1 C px 244 5.511413 9 H s
101 -4.893280 4 C s 131 4.280895 5 C px
73 3.685515 3 C px 274 -3.617862 12 H s
254 3.502542 10 H s 264 -3.478419 11 H s
104 3.104242 4 C pz 74 3.025613 3 C py
Vector 59 Occ=0.000000D+00 E= 1.531532D-01
MO Center= -1.7D-01, -4.8D-02, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.566445 1 C s 101 16.582749 4 C s
15 9.203785 1 C px 130 -8.413211 5 C s
274 -7.418761 12 H s 45 6.319445 2 C py
43 -6.173869 2 C s 131 6.092714 5 C px
264 -5.966088 11 H s 72 -5.909297 3 C s
Vector 60 Occ=0.000000D+00 E= 1.551508D-01
MO Center= -6.3D-01, 4.2D-03, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.358088 1 C s 101 14.414567 4 C s
130 -12.031781 5 C s 43 -10.223268 2 C s
72 -9.282189 3 C s 15 6.525728 1 C px
102 -5.448056 4 C px 45 4.936474 2 C py
161 -3.840265 6 C py 244 3.821179 9 H s
Vector 61 Occ=0.000000D+00 E= 1.570820D-01
MO Center= 4.5D-01, 3.3D-02, 1.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -44.838994 6 C s 43 43.580664 2 C s
72 -28.896847 3 C s 130 26.860098 5 C s
131 -22.101079 5 C px 73 21.289715 3 C px
44 14.856232 2 C px 160 -13.722755 6 C px
103 -11.940829 4 C py 264 -11.767992 11 H s
Vector 62 Occ=0.000000D+00 E= 1.629003D-01
MO Center= -4.6D-01, -3.6D-02, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.631236 6 C s 43 13.640772 2 C s
72 -9.585883 3 C s 130 9.462722 5 C s
44 5.592704 2 C px 160 -5.483456 6 C px
131 -4.514483 5 C px 73 3.812006 3 C px
132 -2.898604 5 C py 74 -2.572526 3 C py
Vector 63 Occ=0.000000D+00 E= 1.642994D-01
MO Center= -9.3D-01, 1.2D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.565386 1 C s 15 8.401949 1 C px
72 -7.695954 3 C s 73 6.469230 3 C px
102 -4.332600 4 C px 244 4.145996 9 H s
159 -4.038066 6 C s 46 -3.986648 2 C pz
104 -3.878720 4 C pz 133 3.441482 5 C pz
Vector 64 Occ=0.000000D+00 E= 1.733401D-01
MO Center= 3.5D-01, 2.2D-02, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.015430 1 C s 72 -9.591981 3 C s
130 -9.171321 5 C s 101 -5.586408 4 C s
160 4.892474 6 C px 44 4.819812 2 C px
45 3.014504 2 C py 104 2.920278 4 C pz
102 2.776675 4 C px 43 2.711707 2 C s
Vector 65 Occ=0.000000D+00 E= 1.792293D-01
MO Center= -7.1D-02, 4.1D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.567154 2 C py 72 -9.993666 3 C s
74 -9.956798 3 C py 159 8.150277 6 C s
264 6.971591 11 H s 103 6.578405 4 C py
101 -6.284180 4 C s 131 5.404026 5 C px
254 -5.008444 10 H s 14 4.762014 1 C s
Vector 66 Occ=0.000000D+00 E= 1.798816D-01
MO Center= 1.6D-01, -3.8D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.829636 4 C s 132 -9.187055 5 C py
130 9.053889 5 C s 161 8.999292 6 C py
43 -6.772306 2 C s 274 -6.008214 12 H s
14 -5.824521 1 C s 73 -5.159200 3 C px
103 4.645301 4 C py 284 4.532296 13 H s
Vector 67 Occ=0.000000D+00 E= 1.899031D-01
MO Center= -1.2D+00, -4.6D-02, 8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.019777 4 C s 15 9.906208 1 C px
244 8.526789 9 H s 254 -8.309233 10 H s
284 -8.211186 13 H s 161 -7.892778 6 C py
14 7.653729 1 C s 130 -7.604688 5 C s
45 7.220000 2 C py 274 6.459899 12 H s
Vector 68 Occ=0.000000D+00 E= 1.957955D-01
MO Center= -2.8D-01, -7.5D-02, -8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.667196 5 C s 72 -22.038259 3 C s
16 19.808835 1 C py 160 -19.438709 6 C px
14 -12.155209 1 C s 44 12.017904 2 C px
131 -8.787048 5 C px 74 5.011494 3 C py
162 3.474549 6 C pz 274 3.259583 12 H s
Vector 69 Occ=0.000000D+00 E= 1.989793D-01
MO Center= -2.8D-01, -3.1D-02, -2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.395509 1 C s 72 -31.804105 3 C s
44 18.698017 2 C px 130 -17.324739 5 C s
73 13.187124 3 C px 101 -12.850413 4 C s
160 12.035413 6 C px 45 11.829982 2 C py
159 11.214240 6 C s 131 10.796224 5 C px
Vector 70 Occ=0.000000D+00 E= 2.236130D-01
MO Center= -9.4D-01, -4.7D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.675063 2 C s 159 -62.333828 6 C s
16 -34.862833 1 C py 103 -23.869771 4 C py
130 -23.563817 5 C s 72 20.894294 3 C s
160 17.132643 6 C px 161 -15.830457 6 C py
45 -15.146450 2 C py 101 -14.642459 4 C s
Vector 71 Occ=0.000000D+00 E= 2.263955D-01
MO Center= -5.3D-01, -3.4D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.266565 4 C s 159 -36.866923 6 C s
14 17.666579 1 C s 130 -12.434630 5 C s
131 -8.494745 5 C px 132 -7.316434 5 C py
16 -7.178133 1 C py 44 -7.169768 2 C px
74 7.052521 3 C py 15 6.662126 1 C px
Vector 72 Occ=0.000000D+00 E= 2.338279D-01
MO Center= -4.2D-01, -3.6D-02, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.104789 1 C s 101 60.405785 4 C s
72 -33.854426 3 C s 159 -31.412698 6 C s
43 -29.281446 2 C s 130 -27.029656 5 C s
15 15.518728 1 C px 102 -14.030403 4 C px
45 8.753490 2 C py 132 -8.469455 5 C py
Vector 73 Occ=0.000000D+00 E= 2.412993D-01
MO Center= 1.3D-01, 1.4D-02, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 43.751594 1 C s 101 -34.666733 4 C s
72 -29.686351 3 C s 130 -21.660913 5 C s
159 18.343988 6 C s 44 16.338511 2 C px
73 16.230584 3 C px 131 15.428102 5 C px
160 13.724195 6 C px 45 11.944143 2 C py
Vector 74 Occ=0.000000D+00 E= 2.580999D-01
MO Center= -2.3D-01, -2.3D-02, -8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -87.456757 5 C s 72 83.572687 3 C s
43 -40.099435 2 C s 160 39.266743 6 C px
44 -37.858065 2 C px 159 37.781649 6 C s
16 -34.817930 1 C py 131 27.931001 5 C px
73 -27.103819 3 C px 45 -9.919255 2 C py
Vector 75 Occ=0.000000D+00 E= 2.617410D-01
MO Center= 5.4D-01, 9.0D-02, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.813363 4 C s 14 -28.583006 1 C s
159 -25.820872 6 C s 43 -19.103835 2 C s
131 -17.844836 5 C px 73 -17.514862 3 C px
72 12.164961 3 C s 45 -10.383786 2 C py
44 -9.909363 2 C px 160 -8.892608 6 C px
Vector 76 Occ=0.000000D+00 E= 2.699041D-01
MO Center= 1.7D+00, 5.7D-02, -9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.821307 5 C s 14 -11.761915 1 C s
72 -11.594420 3 C s 101 -9.436021 4 C s
16 8.802295 1 C py 160 -7.514484 6 C px
44 7.401364 2 C px 159 6.942120 6 C s
161 6.805525 6 C py 103 6.079277 4 C py
Vector 77 Occ=0.000000D+00 E= 2.738076D-01
MO Center= 1.8D+00, -9.2D-02, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.175084 4 C s 159 -20.267297 6 C s
43 -19.284068 2 C s 14 18.391518 1 C s
72 -14.633145 3 C s 102 -9.785420 4 C px
132 -9.008163 5 C py 160 -8.857222 6 C px
74 6.581416 3 C py 15 5.518693 1 C px
Vector 78 Occ=0.000000D+00 E= 2.853173D-01
MO Center= 1.2D+00, -8.1D-04, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.888531 4 C s 159 -29.970188 6 C s
43 -27.689097 2 C s 14 13.472840 1 C s
102 -13.208325 4 C px 15 11.542267 1 C px
132 -11.590053 5 C py 160 -10.928197 6 C px
74 10.458028 3 C py 72 -9.095526 3 C s
Vector 79 Occ=0.000000D+00 E= 3.050989D-01
MO Center= -5.3D-01, -9.2D-02, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.813531 6 C s 43 -27.116069 2 C s
16 16.794635 1 C py 131 12.352688 5 C px
72 -12.289225 3 C s 44 11.166014 2 C px
74 -8.405146 3 C py 103 8.207022 4 C py
73 -7.815804 3 C px 264 7.534441 11 H s
Vector 80 Occ=0.000000D+00 E= 3.079485D-01
MO Center= -3.5D-01, 2.1D-02, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.190965 1 C s 130 -15.575777 5 C s
72 -14.224947 3 C s 43 12.274917 2 C s
45 11.654154 2 C py 132 10.148854 5 C py
160 10.196691 6 C px 161 -10.088198 6 C py
73 9.381818 3 C px 101 -7.638354 4 C s
Vector 81 Occ=0.000000D+00 E= 3.110806D-01
MO Center= -4.9D-01, -2.1D-02, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.949213 4 C s 43 -10.336592 2 C s
159 -9.754247 6 C s 97 -8.974955 4 C s
15 8.807036 1 C px 73 -7.790296 3 C px
131 -7.687686 5 C px 244 7.162839 9 H s
160 -6.841193 6 C px 44 -5.722766 2 C px
Vector 82 Occ=0.000000D+00 E= 3.209228D-01
MO Center= -1.2D-01, -3.8D-02, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.757434 5 C py 161 7.601996 6 C py
74 7.387119 3 C py 274 -6.582174 12 H s
264 -6.259239 11 H s 45 -5.969135 2 C py
284 5.644881 13 H s 254 5.129611 10 H s
130 4.634798 5 C s 101 4.090835 4 C s
Vector 83 Occ=0.000000D+00 E= 3.307238D-01
MO Center= -1.6D+00, -5.6D-02, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.022249 5 C s 72 -45.403986 3 C s
43 42.292156 2 C s 159 -42.356064 6 C s
44 26.803234 2 C px 160 -25.401936 6 C px
131 -23.259020 5 C px 73 22.250626 3 C px
16 15.563188 1 C py 103 -12.264335 4 C py
Vector 84 Occ=0.000000D+00 E= 3.402711D-01
MO Center= 7.8D-01, 2.0D-03, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 58.584782 1 C s 72 -28.672199 3 C s
130 -28.550333 5 C s 101 24.697533 4 C s
15 17.494706 1 C px 102 -15.584580 4 C px
45 14.529861 2 C py 161 -14.417799 6 C py
131 10.528422 5 C px 73 10.209786 3 C px
Vector 85 Occ=0.000000D+00 E= 3.426409D-01
MO Center= 3.9D-01, 5.1D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.825432 1 C px 244 6.116419 9 H s
160 -4.841607 6 C px 101 3.871395 4 C s
243 3.840986 9 H s 44 -3.122934 2 C px
17 -2.677801 1 C pz 208 2.626410 8 Na s
73 2.174430 3 C px 284 -2.164428 13 H s
Vector 86 Occ=0.000000D+00 E= 3.531504D-01
MO Center= 1.6D+00, 7.9D-02, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.237770 5 C s 72 -22.433994 3 C s
16 16.350622 1 C py 159 16.080297 6 C s
43 -14.898835 2 C s 103 11.789657 4 C py
160 -11.437898 6 C px 44 9.941880 2 C px
45 8.939566 2 C py 161 8.740126 6 C py
Vector 87 Occ=0.000000D+00 E= 3.771478D-01
MO Center= 1.2D-01, 5.3D-03, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.987105 1 C s 101 34.417601 4 C s
15 18.380301 1 C px 130 -17.766133 5 C s
72 -17.171459 3 C s 43 -16.428851 2 C s
159 -14.410990 6 C s 244 8.551659 9 H s
132 -7.531886 5 C py 188 -6.725749 7 O s
Vector 88 Occ=0.000000D+00 E= 3.808427D-01
MO Center= -7.8D-01, -1.1D-02, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.812415 3 C s 130 -27.227020 5 C s
159 25.486731 6 C s 43 -23.668205 2 C s
131 17.707444 5 C px 73 -16.932992 3 C px
44 -14.456118 2 C px 160 13.808860 6 C px
74 -13.081125 3 C py 16 -12.524334 1 C py
Vector 89 Occ=0.000000D+00 E= 3.848742D-01
MO Center= 2.2D+00, 8.0D-02, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.071142 4 C s 159 -6.256327 6 C s
131 -5.312210 5 C px 160 -4.205711 6 C px
208 -3.949053 8 Na s 188 -3.568685 7 O s
235 3.476176 8 Na dxx 240 3.486029 8 Na dzz
274 3.151458 12 H s 14 -3.000733 1 C s
Vector 90 Occ=0.000000D+00 E= 4.108004D-01
MO Center= 9.0D-03, -2.0D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.724017 2 C s 159 -11.372761 6 C s
161 -8.896303 6 C py 45 -8.832278 2 C py
103 -5.063412 4 C py 72 4.931314 3 C s
130 -4.853838 5 C s 68 -4.748351 3 C s
126 4.615921 5 C s 254 4.496640 10 H s
Vector 91 Occ=0.000000D+00 E= 4.161150D-01
MO Center= 1.0D+00, 6.6D-02, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.983467 4 C s 14 22.378672 1 C s
159 -18.855193 6 C s 43 -17.932055 2 C s
188 -10.521646 7 O s 72 -9.071635 3 C s
130 -7.961085 5 C s 161 -5.832854 6 C py
45 5.463014 2 C py 131 -5.276327 5 C px
Vector 92 Occ=0.000000D+00 E= 4.389094D-01
MO Center= 1.7D+00, 7.4D-02, -7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.207953 3 C s 130 -30.980159 5 C s
16 -13.335248 1 C py 160 12.946421 6 C px
44 -12.596527 2 C px 73 -11.009654 3 C px
131 10.913993 5 C px 43 -8.784668 2 C s
159 8.580354 6 C s 45 -7.224307 2 C py
Vector 93 Occ=0.000000D+00 E= 4.422176D-01
MO Center= -1.0D+00, -5.3D-02, 5.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.476532 1 C s 126 3.480486 5 C s
68 3.385717 3 C s 39 3.353792 2 C s
155 3.338995 6 C s 101 3.088086 4 C s
43 -2.754871 2 C s 97 2.352960 4 C s
159 -2.274215 6 C s 6 -2.002775 1 C s
Vector 94 Occ=0.000000D+00 E= 4.523647D-01
MO Center= -1.0D-01, 1.5D-02, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.275258 4 C s 14 32.518013 1 C s
159 -15.726147 6 C s 102 -15.435036 4 C px
43 -15.093886 2 C s 72 -13.569074 3 C s
130 -12.612916 5 C s 15 11.198382 1 C px
161 -9.372609 6 C py 45 8.900497 2 C py
Vector 95 Occ=0.000000D+00 E= 4.768973D-01
MO Center= -3.4D-01, 1.8D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.780107 5 C s 68 7.258713 3 C s
14 -6.019799 1 C s 155 -5.857521 6 C s
43 -4.699755 2 C s 159 4.147268 6 C s
160 -3.737701 6 C px 102 3.492769 4 C px
72 -3.468341 3 C s 131 -3.248658 5 C px
Vector 96 Occ=0.000000D+00 E= 4.786105D-01
MO Center= 7.1D-01, -9.2D-04, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.155462 1 C s 72 -8.091266 3 C s
102 -7.783819 4 C px 126 -7.163895 5 C s
73 5.211789 3 C px 39 5.074764 2 C s
131 5.067266 5 C px 43 -4.002655 2 C s
45 3.965358 2 C py 101 3.582603 4 C s
Vector 97 Occ=0.000000D+00 E= 4.959256D-01
MO Center= -4.9D-01, -3.4D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.659065 4 C s 14 -17.843756 1 C s
159 -12.606694 6 C s 97 -12.370929 4 C s
43 -11.376701 2 C s 131 -9.072581 5 C px
73 -8.173749 3 C px 130 7.666944 5 C s
160 -7.618251 6 C px 44 -5.277159 2 C px
Vector 98 Occ=0.000000D+00 E= 5.156611D-01
MO Center= -8.0D-01, 1.5D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -12.449732 5 C s 72 11.832628 3 C s
44 -7.663203 2 C px 16 -7.069939 1 C py
160 6.795431 6 C px 73 -4.353828 3 C px
159 -3.838060 6 C s 264 2.930445 11 H s
131 2.735931 5 C px 39 -2.360555 2 C s
center of mass
--------------
x = 0.39720937 y = 0.00747186 z = -0.14826168
moments of inertia (a.u.)
------------------
754.582178066758 -30.489922416183 611.980081877624
-30.489922416183 1602.802090333978 19.186146097858
611.980081877624 19.186146097858 1477.563252403271
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 1.974690 -6.398516 -6.398516 14.771722
1 0 1 0 -0.028858 -0.060086 -0.060086 0.091314
1 0 0 1 -3.216223 0.238849 0.238849 -3.693922
2 2 0 0 -25.712768 -319.207523 -319.207523 612.702277
2 1 1 0 -0.259060 -7.666728 -7.666728 15.074397
2 1 0 1 -15.741158 147.899355 147.899355 -311.539868
2 0 2 0 -34.032944 -111.915654 -111.915654 189.798365
2 0 1 1 -0.306324 4.880580 4.880580 -10.067485
2 0 0 2 -23.290738 -120.714577 -120.714577 218.138417
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.085412 -0.215220 1.561226 0.000070 0.000016 0.000404
2 C -2.903037 2.121092 1.270792 -0.000210 0.000001 -0.000345
3 C -0.347629 2.282384 0.697950 0.000340 -0.000042 0.000326
4 C 1.152852 0.089618 0.366846 0.000751 0.000288 -0.000544
5 C -0.084209 -2.262348 0.698968 0.000434 -0.000018 0.000294
6 C -2.641423 -2.399106 1.272247 -0.000178 -0.000050 -0.000307
7 O 3.557929 0.228214 -0.238580 -0.000374 -0.000159 0.001274
8 Na 4.705311 0.104849 -3.907956 -0.000790 -0.000033 -0.000343
9 H -6.077339 -0.330594 1.998997 0.000035 -0.000004 -0.000264
10 H -3.987257 3.842959 1.500650 0.000016 0.000085 -0.000021
11 H 0.558095 4.106702 0.490354 -0.000074 0.000011 -0.000241
12 H 1.027749 -3.970382 0.499086 -0.000059 -0.000010 -0.000221
13 H -3.518228 -4.234940 1.504982 0.000038 -0.000085 -0.000012
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 170.59 |
----------------------------------------
| WALL | 0.15 | 170.90 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -469.30093316 -1.8D-04 0.00063 0.00015 0.01231 0.05399 17250.6
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39413 0.00007
2 Stretch 1 6 1.39385 0.00008
3 Stretch 1 9 1.08096 -0.00009
4 Stretch 2 3 1.38845 0.00006
5 Stretch 2 10 1.08361 0.00006
6 Stretch 3 4 1.41690 -0.00014
7 Stretch 3 11 1.08340 0.00000
8 Stretch 4 5 1.41720 -0.00011
9 Stretch 4 7 1.31446 -0.00063
10 Stretch 4 8 2.94130 -0.00047
11 Stretch 5 6 1.38869 0.00004
12 Stretch 5 12 1.08369 -0.00000
13 Stretch 6 13 1.08362 0.00006
14 Stretch 7 8 2.03551 0.00030
15 Bend 1 2 3 121.04336 -0.00006
16 Bend 1 2 10 119.71481 0.00007
17 Bend 1 6 5 120.99517 -0.00006
18 Bend 1 6 13 119.74304 0.00007
19 Bend 2 1 6 118.49818 -0.00000
20 Bend 2 1 9 120.75391 0.00000
21 Bend 2 3 4 121.49622 -0.00004
22 Bend 2 3 11 120.51588 0.00001
23 Bend 3 2 10 119.24148 -0.00001
24 Bend 3 4 5 116.42456 0.00021
25 Bend 3 4 7 121.80554 -0.00007
26 Bend 3 4 8 116.80953 -0.00017
27 Bend 4 3 11 117.98790 0.00003
28 Bend 4 5 6 121.53172 -0.00004
29 Bend 4 5 12 118.00579 0.00003
30 Bend 4 7 8 121.30068 -0.00031
31 Bend 4 8 7 22.44859 -0.00005
32 Bend 5 4 7 121.76708 -0.00013
33 Bend 5 4 8 113.14174 -0.00023
34 Bend 5 6 13 119.26123 -0.00001
35 Bend 6 1 9 120.74789 0.00000
36 Bend 6 5 12 120.46214 0.00001
37 Bend 7 4 8 36.25073 0.00037
38 Torsion 1 2 3 4 0.50000 0.00002
39 Torsion 1 2 3 11 -179.51585 -0.00011
40 Torsion 1 6 5 4 -0.48202 -0.00001
41 Torsion 1 6 5 12 179.29539 0.00010
42 Torsion 2 1 6 5 -0.23068 0.00004
43 Torsion 2 1 6 13 179.49610 0.00007
44 Torsion 2 3 4 5 -1.15602 0.00001
45 Torsion 2 3 4 7 178.24336 0.00002
46 Torsion 2 3 4 8 136.81771 -0.00034
47 Torsion 3 2 1 6 0.22185 -0.00004
48 Torsion 3 2 1 9 -179.72482 0.00007
49 Torsion 3 4 5 6 1.14752 -0.00001
50 Torsion 3 4 5 12 -178.63516 -0.00012
51 Torsion 3 4 7 8 -92.96605 0.00000
52 Torsion 3 4 8 7 108.02595 0.00012
53 Torsion 4 3 2 10 -179.71603 0.00005
54 Torsion 4 5 6 13 179.78990 -0.00005
55 Torsion 5 4 3 11 178.85944 0.00013
56 Torsion 5 4 7 8 86.40131 0.00002
57 Torsion 5 4 8 7 -112.66567 -0.00003
58 Torsion 5 6 1 9 179.71599 -0.00008
59 Torsion 6 1 2 10 -179.56111 -0.00007
60 Torsion 6 5 4 7 -178.25211 -0.00002
61 Torsion 6 5 4 8 -138.32626 0.00031
62 Torsion 7 4 3 11 -1.74118 0.00014
63 Torsion 7 4 5 12 1.96521 -0.00013
64 Torsion 8 4 3 11 -43.16683 -0.00022
65 Torsion 8 4 5 12 41.89106 0.00020
66 Torsion 9 1 2 10 0.49222 0.00004
67 Torsion 9 1 6 13 -0.55722 -0.00004
68 Torsion 10 2 3 11 0.26812 -0.00007
69 Torsion 12 5 6 13 -0.43269 0.00007
Limiting step in negative mode 1 eval=-5.3D-04 grad=-8.0D-04 step= 9.0D-02
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.15225E-07
Largest S eigenvalue : 9.90635E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.15D-07 9.91D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 17204.6
Time prior to 1st pass: 17204.6
Grid integrated density: 60.000076172272
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3009458618 -8.09D+02 4.59D-04 3.96D-04 17270.5
Grid integrated density: 60.000076202025
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -469.3010223035 -7.64D-05 4.11D-05 1.44D-05 17336.4
Grid integrated density: 60.000076227214
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -469.3010223271 -2.36D-08 1.82D-05 1.99D-05 17402.3
Grid integrated density: 60.000076225375
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -469.3010244556 -2.13D-06 7.02D-06 2.79D-06 17468.3
Grid integrated density: 60.000076219288
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -469.3010248010 -3.45D-07 1.48D-06 1.50D-07 17534.2
Total DFT energy = -469.301024801038
One electron energy = -1319.646833140628
Coulomb energy = 568.371319666020
Exchange-Corr. energy = -57.619605813066
Nuclear repulsion energy = 339.594094486636
Numeric. integr. density = 60.000076219288
Total iterative time = 329.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248358D+00
MO Center= 2.5D+00, 5.6D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658610 8 Na s 207 0.455441 8 Na s
205 -0.276347 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185501D+00
MO Center= 2.5D+00, 5.6D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.600762 8 Na px 210 0.448551 8 Na px
215 0.197918 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185137D+00
MO Center= 2.5D+00, 5.6D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.632474 8 Na py 211 0.472155 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182653D+00
MO Center= 2.5D+00, 5.7D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.598253 8 Na pz 212 0.448256 8 Na pz
213 -0.197827 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.392437D-01
MO Center= 1.5D+00, 9.6D-02, -5.9D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.469493 7 O s 184 0.372861 7 O s
93 0.191049 4 C s 97 0.170064 4 C s
176 -0.162517 7 O s
Vector 14 Occ=2.000000D+00 E=-8.023984D-01
MO Center= -9.8D-01, -4.8D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235799 2 C s 151 0.236342 6 C s
6 0.232702 1 C s 64 0.177690 3 C s
122 0.178373 5 C s
Vector 15 Occ=2.000000D+00 E=-7.062013D-01
MO Center= -8.0D-01, -3.4D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255620 2 C s 151 -0.254965 6 C s
64 0.245584 3 C s 122 -0.245452 5 C s
Vector 16 Occ=2.000000D+00 E=-6.800937D-01
MO Center= -7.7D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.293060 1 C s 93 -0.233922 4 C s
64 -0.185976 3 C s 122 -0.185830 5 C s
180 0.163971 7 O s 184 0.151776 7 O s
Vector 17 Occ=2.000000D+00 E=-5.670510D-01
MO Center= -6.9D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205718 2 C s 151 -0.205454 6 C s
64 -0.201416 3 C s 122 0.201264 5 C s
Vector 18 Occ=2.000000D+00 E=-5.457148D-01
MO Center= -7.7D-01, -3.4D-02, 5.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247708 4 C s 6 0.213257 1 C s
Vector 19 Occ=2.000000D+00 E=-4.713889D-01
MO Center= -1.0D+00, -5.4D-02, 5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.161892 1 C px
Vector 20 Occ=2.000000D+00 E=-4.202712D-01
MO Center= -6.3D-01, -1.6D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184522 4 C py 8 0.168932 1 C py
152 0.164071 6 C px 36 -0.159213 2 C px
65 0.153679 3 C px
Vector 21 Occ=2.000000D+00 E=-4.183834D-01
MO Center= -4.2D-01, -2.5D-02, 4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.180235 4 C s
Vector 22 Occ=2.000000D+00 E=-3.816875D-01
MO Center= -8.5D-01, -3.6D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154064 6 C py
Vector 23 Occ=2.000000D+00 E=-3.793064D-01
MO Center= 2.0D-01, 2.0D-02, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.220616 7 O px 94 0.207179 4 C px
185 -0.186746 7 O px 7 0.156064 1 C px
177 -0.155005 7 O px
Vector 24 Occ=2.000000D+00 E=-3.534211D-01
MO Center= 2.9D-01, 2.6D-02, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210842 4 C pz 101 0.200816 4 C s
183 0.179421 7 O pz 187 0.166444 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.230718D-01
MO Center= -9.6D-01, -3.8D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171493 1 C px 152 -0.155540 6 C px
36 -0.154434 2 C px 65 0.151881 3 C px
123 0.151216 5 C px
Vector 26 Occ=2.000000D+00 E=-3.126981D-01
MO Center= -6.3D-01, -1.7D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180310 1 C py 37 -0.154745 2 C py
Vector 27 Occ=2.000000D+00 E=-2.850818D-01
MO Center= -3.3D-01, -9.2D-03, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225351 7 O pz 187 0.214075 7 O pz
9 -0.186385 1 C pz 179 0.155842 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.180145D-01
MO Center= -7.6D-01, -3.1D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.195858 2 C pz 154 -0.195236 6 C pz
67 0.188537 3 C pz 125 -0.188544 5 C pz
129 -0.165247 5 C pz 42 0.163277 2 C pz
71 0.163753 3 C pz 158 -0.162677 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.137405D-01
MO Center= 1.4D+00, 9.3D-02, -5.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.383499 7 O py 182 0.376443 7 O py
178 0.263901 7 O py 130 0.242274 5 C s
72 -0.228490 3 C s 99 -0.205755 4 C py
Vector 30 Occ=2.000000D+00 E=-1.657730D-01
MO Center= -4.4D-02, 8.3D-03, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.355924 4 C s 187 0.234657 7 O pz
183 0.230600 7 O pz 9 0.197731 1 C pz
13 0.192317 1 C pz 208 -0.160837 8 Na s
179 0.159724 7 O pz 67 -0.158066 3 C pz
125 -0.157656 5 C pz 71 -0.151951 3 C pz
Vector 31 Occ=0.000000D+00 E=-7.866986D-02
MO Center= 2.9D+00, 3.4D-02, -3.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.988392 8 Na s 101 -0.644178 4 C s
43 0.325757 2 C s 159 0.311899 6 C s
209 0.298656 8 Na s 14 -0.267228 1 C s
207 -0.203141 8 Na s 188 -0.197391 7 O s
221 -0.180978 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.013472D-02
MO Center= 2.7D+00, 1.1D-02, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.233081 2 C s 72 1.217831 3 C s
159 -1.187819 6 C s 130 -1.104651 5 C s
16 -0.801546 1 C py 103 -0.782629 4 C py
274 0.785553 12 H s 264 -0.777318 11 H s
45 -0.705327 2 C py 74 0.689807 3 C py
Vector 33 Occ=0.000000D+00 E=-7.184414D-03
MO Center= 2.6D+00, 4.2D-02, -2.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.651921 1 C s 226 0.484740 8 Na px
219 0.401504 8 Na px 222 0.383072 8 Na px
72 -0.343808 3 C s 130 -0.338003 5 C s
102 -0.258737 4 C px 131 0.228341 5 C px
73 0.195576 3 C px 209 -0.164291 8 Na s
Vector 34 Occ=0.000000D+00 E=-4.752241D-04
MO Center= 3.8D+00, -5.4D-02, -5.5D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.284064 1 C s 225 -1.065268 8 Na s
209 1.009560 8 Na s 102 -0.779375 4 C px
228 0.694654 8 Na pz 208 0.670620 8 Na s
72 -0.666157 3 C s 130 -0.554783 5 C s
161 -0.415867 6 C py 45 0.388884 2 C py
Vector 35 Occ=0.000000D+00 E= 5.889586D-03
MO Center= 1.0D+00, 9.8D-02, 5.5D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.140761 1 C s 102 -1.350153 4 C px
72 -1.315210 3 C s 130 -1.272542 5 C s
225 1.012725 8 Na s 15 0.820424 1 C px
73 0.764637 3 C px 131 0.731570 5 C px
159 -0.690424 6 C s 244 0.622416 9 H s
Vector 36 Occ=0.000000D+00 E= 1.545784D-02
MO Center= 1.8D+00, 1.0D-01, -1.6D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.867132 3 C s 130 -1.820725 5 C s
227 -1.481366 8 Na py 223 1.136096 8 Na py
43 -1.116016 2 C s 159 1.095867 6 C s
73 -0.817584 3 C px 131 0.774140 5 C px
44 -0.767167 2 C px 160 0.733035 6 C px
Vector 37 Occ=0.000000D+00 E= 1.719295D-02
MO Center= 2.7D+00, 3.7D-02, -1.7D+00, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.546273 8 Na px 222 1.509840 8 Na px
101 -1.180862 4 C s 43 0.559710 2 C s
159 0.518367 6 C s 244 0.498199 9 H s
14 -0.430848 1 C s 73 0.424509 3 C px
209 -0.400578 8 Na s 228 -0.335620 8 Na pz
Vector 38 Occ=0.000000D+00 E= 2.463838D-02
MO Center= 9.6D-01, -1.1D-01, -1.4D+00, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.869032 1 C s 102 -2.282282 4 C px
72 -2.130118 3 C s 224 1.866875 8 Na pz
130 -1.703146 5 C s 45 1.368377 2 C py
161 -1.304862 6 C py 131 1.218226 5 C px
228 -1.222514 8 Na pz 284 -1.105540 13 H s
Vector 39 Occ=0.000000D+00 E= 2.486578D-02
MO Center= 2.4D-01, 1.1D-01, -4.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.564319 1 C s 130 -1.421507 5 C s
102 -1.226014 4 C px 224 0.993727 8 Na pz
223 0.822718 8 Na py 254 -0.822195 10 H s
73 0.778841 3 C px 264 -0.757648 11 H s
45 0.730529 2 C py 133 -0.700698 5 C pz
Vector 40 Occ=0.000000D+00 E= 3.333208D-02
MO Center= -5.7D-01, -2.7D-01, -7.9D-02, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.869060 13 H s 72 3.567567 3 C s
130 -3.572076 5 C s 254 -3.445367 10 H s
44 -2.931102 2 C px 159 -2.904395 6 C s
160 2.675913 6 C px 16 -2.550953 1 C py
264 -2.519775 11 H s 274 2.510431 12 H s
Vector 41 Occ=0.000000D+00 E= 3.443323D-02
MO Center= -2.0D-01, 7.8D-02, -4.2D-01, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.736561 4 C s 43 -4.187876 2 C s
244 4.040924 9 H s 159 -3.479090 6 C s
15 3.232756 1 C px 132 -2.079053 5 C py
254 2.038582 10 H s 74 1.744962 3 C py
274 -1.574274 12 H s 284 1.435281 13 H s
Vector 42 Occ=0.000000D+00 E= 4.352144D-02
MO Center= -6.7D-01, -1.2D-02, -8.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.619072 4 C s 159 -3.294060 6 C s
43 -3.183586 2 C s 15 3.115555 1 C px
14 3.049315 1 C s 244 2.733897 9 H s
264 -2.416940 11 H s 274 -2.387985 12 H s
74 2.025414 3 C py 132 -1.980104 5 C py
Vector 43 Occ=0.000000D+00 E= 4.544296D-02
MO Center= 2.8D-02, 3.0D-02, 6.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.491988 4 C s 14 6.069038 1 C s
15 4.708802 1 C px 274 -4.382284 12 H s
264 -4.098030 11 H s 244 3.480724 9 H s
74 2.841231 3 C py 102 -2.843281 4 C px
132 -2.849317 5 C py 43 -2.696057 2 C s
Vector 44 Occ=0.000000D+00 E= 5.646815D-02
MO Center= -2.7D-01, -4.1D-03, 3.0D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.367709 2 C s 159 -11.356393 6 C s
274 7.805316 12 H s 264 -7.632314 11 H s
131 -7.147871 5 C px 73 6.670562 3 C px
72 -6.336628 3 C s 130 6.070968 5 C s
74 5.474226 3 C py 284 -5.473285 13 H s
Vector 45 Occ=0.000000D+00 E= 6.281029D-02
MO Center= 1.3D+00, 8.2D-02, -1.7D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.352111 9 H s 254 -3.675853 10 H s
15 3.487397 1 C px 284 -3.317264 13 H s
209 2.564631 8 Na s 45 2.342027 2 C py
130 -2.289950 5 C s 264 2.258503 11 H s
161 -2.179712 6 C py 72 -2.113631 3 C s
Vector 46 Occ=0.000000D+00 E= 7.290722D-02
MO Center= -3.2D-01, -7.6D-02, -5.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.194160 10 H s 284 -4.091460 13 H s
244 3.995652 9 H s 274 3.838062 12 H s
264 3.736712 11 H s 209 -3.024413 8 Na s
45 2.853313 2 C py 161 -2.748671 6 C py
15 2.574620 1 C px 130 -2.425803 5 C s
Vector 47 Occ=0.000000D+00 E= 7.850678D-02
MO Center= 2.7D+00, 9.2D-02, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.652755 8 Na py 43 2.425290 2 C s
220 1.533455 8 Na py 227 1.297686 8 Na py
101 -1.213915 4 C s 159 -1.173575 6 C s
130 1.140314 5 C s 264 0.971465 11 H s
73 0.745046 3 C px 72 -0.725919 3 C s
Vector 48 Occ=0.000000D+00 E= 7.948154D-02
MO Center= 2.2D+00, -1.2D-02, -2.3D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.780262 4 C s 14 6.139908 1 C s
72 -3.788075 3 C s 159 -3.504477 6 C s
130 -3.351370 5 C s 43 -2.748559 2 C s
15 2.676533 1 C px 222 -2.592607 8 Na px
244 2.299709 9 H s 161 -2.151269 6 C py
Vector 49 Occ=0.000000D+00 E= 9.149350D-02
MO Center= 5.5D-01, 8.0D-03, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.379306 1 C s 72 -7.030361 3 C s
130 -6.134658 5 C s 102 -6.045895 4 C px
45 3.329332 2 C py 73 3.220987 3 C px
131 3.103742 5 C px 161 -2.994481 6 C py
15 2.828733 1 C px 104 2.791117 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.854872D-02
MO Center= 1.5D+00, 5.4D-02, -9.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.882772 4 C s 14 5.858911 1 C s
159 -4.775460 6 C s 43 -4.274494 2 C s
130 -2.755992 5 C s 15 2.426243 1 C px
208 -2.203965 8 Na s 72 -2.093567 3 C s
221 -2.074730 8 Na pz 224 2.001912 8 Na pz
Vector 51 Occ=0.000000D+00 E= 1.036652D-01
MO Center= -3.6D-01, 2.5D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.864947 5 C s 72 -5.074423 3 C s
43 -4.496142 2 C s 16 3.581579 1 C py
159 3.310748 6 C s 160 -2.347615 6 C px
161 2.339352 6 C py 103 2.066329 4 C py
45 1.989286 2 C py 132 -1.841212 5 C py
Vector 52 Occ=0.000000D+00 E= 1.041130D-01
MO Center= 1.2D-01, -3.0D-01, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.353804 8 Na s 159 3.214385 6 C s
14 2.577901 1 C s 101 -2.228054 4 C s
264 2.054948 11 H s 72 -1.925251 3 C s
254 -1.801284 10 H s 284 -1.690704 13 H s
274 1.623557 12 H s 45 1.508839 2 C py
Vector 53 Occ=0.000000D+00 E= 1.165328D-01
MO Center= 3.0D-01, -9.2D-04, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.118414 1 C s 101 17.215865 4 C s
72 -11.114370 3 C s 130 -10.305089 5 C s
102 -9.669066 4 C px 159 -7.682516 6 C s
43 -7.234473 2 C s 15 6.925897 1 C px
45 5.404595 2 C py 161 -5.216367 6 C py
Vector 54 Occ=0.000000D+00 E= 1.278523D-01
MO Center= -1.2D+00, -4.0D-03, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.893643 6 C s 43 -7.216198 2 C s
103 4.296129 4 C py 44 -3.441863 2 C px
160 3.398607 6 C px 72 3.331040 3 C s
284 3.193067 13 H s 161 3.048607 6 C py
254 -2.738900 10 H s 131 2.179704 5 C px
Vector 55 Occ=0.000000D+00 E= 1.366713D-01
MO Center= -2.0D+00, -1.3D-01, 6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.607680 4 C s 159 -20.169009 6 C s
43 -20.027991 2 C s 15 10.914279 1 C px
244 9.278913 9 H s 132 -8.143894 5 C py
14 7.897780 1 C s 74 7.399233 3 C py
73 -6.627621 3 C px 130 -5.681182 5 C s
Vector 56 Occ=0.000000D+00 E= 1.437968D-01
MO Center= -1.3D+00, -6.9D-02, 6.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -26.711769 5 C s 72 25.485471 3 C s
44 -14.642692 2 C px 160 14.382724 6 C px
16 -11.294643 1 C py 43 -7.860248 2 C s
254 -7.282051 10 H s 159 7.014596 6 C s
284 7.037167 13 H s 73 -6.940901 3 C px
Vector 57 Occ=0.000000D+00 E= 1.468826D-01
MO Center= -6.3D-01, -2.9D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.612783 5 C s 72 -9.884093 3 C s
43 8.213937 2 C s 161 7.512075 6 C py
159 -7.361169 6 C s 45 6.307125 2 C py
131 -5.377957 5 C px 73 5.195607 3 C px
284 4.941740 13 H s 254 -3.865502 10 H s
Vector 58 Occ=0.000000D+00 E= 1.479084D-01
MO Center= -1.3D+00, 6.7D-02, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.694464 1 C px 244 5.550273 9 H s
101 -4.558119 4 C s 131 4.261829 5 C px
254 3.587132 10 H s 274 -3.559148 12 H s
73 3.528350 3 C px 264 -3.354134 11 H s
74 2.998160 3 C py 104 2.913832 4 C pz
Vector 59 Occ=0.000000D+00 E= 1.534551D-01
MO Center= -1.6D-01, -7.7D-02, 3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.918360 1 C s 101 16.788123 4 C s
15 9.505041 1 C px 130 -8.818610 5 C s
274 -7.610270 12 H s 43 -6.752521 2 C s
45 6.396795 2 C py 131 6.411626 5 C px
264 -5.942741 11 H s 72 -5.827184 3 C s
Vector 60 Occ=0.000000D+00 E= 1.551881D-01
MO Center= -5.9D-01, 9.9D-03, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.305175 1 C s 101 14.075212 4 C s
130 -11.989250 5 C s 43 -10.065211 2 C s
72 -9.333855 3 C s 15 6.427454 1 C px
102 -5.402701 4 C px 45 4.925636 2 C py
161 -3.865985 6 C py 244 3.802932 9 H s
Vector 61 Occ=0.000000D+00 E= 1.571614D-01
MO Center= 4.4D-01, 6.0D-02, 5.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -44.895125 6 C s 43 43.648237 2 C s
72 -29.086635 3 C s 130 26.985347 5 C s
131 -22.289314 5 C px 73 21.602457 3 C px
44 15.044152 2 C px 160 -13.924997 6 C px
103 -12.228616 4 C py 264 -11.801084 11 H s
Vector 62 Occ=0.000000D+00 E= 1.631882D-01
MO Center= -4.6D-01, -4.2D-02, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.670461 6 C s 43 13.693122 2 C s
72 -9.319003 3 C s 130 9.265362 5 C s
44 5.631634 2 C px 160 -5.471575 6 C px
131 -4.599808 5 C px 73 3.814121 3 C px
132 -2.880007 5 C py 74 -2.580086 3 C py
Vector 63 Occ=0.000000D+00 E= 1.644264D-01
MO Center= -9.6D-01, 1.2D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.535138 1 C s 15 8.199962 1 C px
72 -7.781960 3 C s 73 6.414729 3 C px
102 -4.140141 4 C px 159 -4.124308 6 C s
46 -4.097589 2 C pz 244 4.008725 9 H s
104 -3.853177 4 C pz 133 3.470805 5 C pz
Vector 64 Occ=0.000000D+00 E= 1.726853D-01
MO Center= 3.5D-01, 2.4D-02, -5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.075469 1 C s 72 -8.983510 3 C s
130 -8.745096 5 C s 101 -5.282709 4 C s
160 4.800802 6 C px 44 4.690226 2 C px
104 3.107717 4 C pz 102 2.855331 4 C px
45 2.752152 2 C py 43 2.510740 2 C s
Vector 65 Occ=0.000000D+00 E= 1.795150D-01
MO Center= -1.7D-01, 3.4D-01, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.502625 2 C py 74 -10.167029 3 C py
72 -9.693150 3 C s 159 7.484803 6 C s
103 7.394882 4 C py 264 7.143868 11 H s
132 -5.923191 5 C py 161 5.113647 6 C py
131 5.040744 5 C px 254 -4.893673 10 H s
Vector 66 Occ=0.000000D+00 E= 1.803939D-01
MO Center= 2.4D-01, -3.0D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.716897 4 C s 130 8.564905 5 C s
161 8.254684 6 C py 132 -8.180499 5 C py
14 -7.337213 1 C s 43 -5.843914 2 C s
102 5.241862 4 C px 73 -5.143174 3 C px
274 -5.152071 12 H s 284 4.320364 13 H s
Vector 67 Occ=0.000000D+00 E= 1.902025D-01
MO Center= -1.2D+00, -3.9D-02, 8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.846562 4 C s 15 9.861343 1 C px
244 8.507396 9 H s 254 -8.290711 10 H s
284 -8.173434 13 H s 161 -7.735648 6 C py
130 -7.399208 5 C s 14 7.078750 1 C s
45 7.043120 2 C py 274 6.429885 12 H s
Vector 68 Occ=0.000000D+00 E= 1.955485D-01
MO Center= -2.4D-01, -7.7D-02, -8.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.731218 5 C s 72 -21.478075 3 C s
16 19.475231 1 C py 160 -19.104100 6 C px
44 11.837656 2 C px 14 -11.778277 1 C s
131 -8.674315 5 C px 74 4.909241 3 C py
162 3.460550 6 C pz 274 3.262061 12 H s
Vector 69 Occ=0.000000D+00 E= 1.989284D-01
MO Center= -2.7D-01, -3.2D-02, -1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.783934 1 C s 72 -31.224889 3 C s
44 18.525511 2 C px 130 -17.401709 5 C s
101 -13.181243 4 C s 73 12.984006 3 C px
160 12.104631 6 C px 45 11.636000 2 C py
159 11.324965 6 C s 131 10.641768 5 C px
Vector 70 Occ=0.000000D+00 E= 2.237699D-01
MO Center= -9.6D-01, -4.8D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.800111 2 C s 159 -63.367873 6 C s
16 -34.940686 1 C py 103 -24.019713 4 C py
130 -23.404538 5 C s 72 20.741057 3 C s
160 16.897234 6 C px 161 -15.849408 6 C py
45 -15.232780 2 C py 73 14.276733 3 C px
Vector 71 Occ=0.000000D+00 E= 2.268567D-01
MO Center= -5.2D-01, -3.3D-02, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.413326 4 C s 159 -35.910954 6 C s
14 21.412531 1 C s 130 -13.545482 5 C s
43 -8.160562 2 C s 131 -7.843225 5 C px
132 -7.339824 5 C py 15 7.283214 1 C px
74 7.045087 3 C py 44 -6.329468 2 C px
Vector 72 Occ=0.000000D+00 E= 2.337504D-01
MO Center= -4.1D-01, -3.8D-02, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.434383 1 C s 101 57.728476 4 C s
72 -32.787938 3 C s 159 -29.889876 6 C s
43 -28.288219 2 C s 130 -26.000002 5 C s
15 15.027358 1 C px 102 -13.552522 4 C px
45 8.632394 2 C py 132 -8.157109 5 C py
Vector 73 Occ=0.000000D+00 E= 2.415955D-01
MO Center= 1.6D-01, 1.5D-02, -6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.662566 1 C s 101 -33.792953 4 C s
72 -30.689374 3 C s 130 -22.626098 5 C s
159 18.112219 6 C s 44 16.511398 2 C px
73 16.465108 3 C px 131 15.698864 5 C px
160 13.889482 6 C px 45 12.327858 2 C py
Vector 74 Occ=0.000000D+00 E= 2.571984D-01
MO Center= -2.8D-01, -3.4D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -85.942239 5 C s 72 82.159627 3 C s
43 -39.238308 2 C s 160 39.121600 6 C px
159 37.732741 6 C s 44 -37.504449 2 C px
16 -34.737633 1 C py 131 28.019511 5 C px
73 -26.885491 3 C px 45 -9.801904 2 C py
Vector 75 Occ=0.000000D+00 E= 2.611172D-01
MO Center= 5.6D-01, 9.1D-02, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.967351 4 C s 14 -27.024223 1 C s
159 -26.374475 6 C s 43 -20.765755 2 C s
73 -18.053516 3 C px 131 -17.491292 5 C px
72 12.952146 3 C s 44 -10.689142 2 C px
45 -10.340581 2 C py 160 -8.379273 6 C px
Vector 76 Occ=0.000000D+00 E= 2.706225D-01
MO Center= 1.8D+00, 8.1D-02, -8.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.459399 5 C s 72 -18.431293 3 C s
14 -12.835278 1 C s 16 12.097835 1 C py
101 -11.695900 4 C s 44 10.962925 2 C px
160 -10.648304 6 C px 161 7.709091 6 C py
131 -6.133741 5 C px 103 5.735436 4 C py
Vector 77 Occ=0.000000D+00 E= 2.741767D-01
MO Center= 1.8D+00, -1.0D-01, -1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.957856 4 C s 159 -19.699791 6 C s
43 -17.841243 2 C s 14 17.747823 1 C s
72 -17.422383 3 C s 160 -10.114063 6 C px
102 -9.310890 4 C px 132 -8.932846 5 C py
131 -6.133576 5 C px 74 6.060911 3 C py
Vector 78 Occ=0.000000D+00 E= 2.850494D-01
MO Center= 1.2D+00, -2.4D-03, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.253640 4 C s 159 -30.746820 6 C s
43 -28.504696 2 C s 14 15.155999 1 C s
102 -13.686813 4 C px 15 11.947435 1 C px
132 -11.954376 5 C py 160 -11.136083 6 C px
74 10.718314 3 C py 72 -9.999012 3 C s
Vector 79 Occ=0.000000D+00 E= 3.054137D-01
MO Center= -5.3D-01, -9.8D-02, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.637673 6 C s 43 -27.103374 2 C s
16 16.638171 1 C py 131 12.367839 5 C px
72 -11.945745 3 C s 44 10.994474 2 C px
74 -8.249380 3 C py 103 8.112753 4 C py
73 -7.924922 3 C px 264 7.462132 11 H s
Vector 80 Occ=0.000000D+00 E= 3.084911D-01
MO Center= -3.4D-01, 3.0D-02, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.409552 1 C s 130 -15.797495 5 C s
72 -15.214522 3 C s 45 12.088122 2 C py
43 11.527748 2 C s 161 -10.371749 6 C py
132 9.840068 5 C py 160 9.882205 6 C px
73 9.348165 3 C px 74 -6.988336 3 C py
Vector 81 Occ=0.000000D+00 E= 3.108017D-01
MO Center= -3.8D-01, -1.7D-02, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.791955 4 C s 43 -10.559834 2 C s
159 -9.972098 6 C s 97 -8.970912 4 C s
15 8.485837 1 C px 73 -8.373717 3 C px
131 -8.278024 5 C px 14 -8.174795 1 C s
160 -7.479919 6 C px 244 7.089856 9 H s
Vector 82 Occ=0.000000D+00 E= 3.214513D-01
MO Center= -1.9D-01, -4.8D-02, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.909109 6 C py 132 -7.809804 5 C py
74 7.393789 3 C py 274 -6.631837 12 H s
264 -6.281297 11 H s 45 -6.232717 2 C py
284 5.865699 13 H s 254 5.310389 10 H s
130 4.914439 5 C s 273 -4.101169 12 H s
Vector 83 Occ=0.000000D+00 E= 3.309005D-01
MO Center= -1.6D+00, -5.5D-02, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.740203 5 C s 72 -45.983921 3 C s
43 42.254044 2 C s 159 -42.337747 6 C s
44 27.300029 2 C px 160 -25.965901 6 C px
131 -23.690272 5 C px 73 22.636129 3 C px
16 16.215413 1 C py 103 -12.460667 4 C py
Vector 84 Occ=0.000000D+00 E= 3.390361D-01
MO Center= 7.1D-01, -7.4D-03, -5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.948691 1 C s 72 -27.734380 3 C s
130 -27.683641 5 C s 101 25.530025 4 C s
15 17.540039 1 C px 102 -15.149660 4 C px
45 14.126320 2 C py 161 -14.133767 6 C py
159 -10.683596 6 C s 43 -10.202942 2 C s
Vector 85 Occ=0.000000D+00 E= 3.431366D-01
MO Center= 4.8D-01, 6.3D-02, 9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.475881 1 C px 244 5.847786 9 H s
160 -4.704454 6 C px 243 3.698324 9 H s
101 3.273372 4 C s 44 -2.739867 2 C px
208 2.715840 8 Na s 17 -2.672799 1 C pz
73 2.464000 3 C px 191 2.156521 7 O pz
Vector 86 Occ=0.000000D+00 E= 3.526371D-01
MO Center= 1.6D+00, 7.6D-02, -4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.695927 5 C s 72 -22.033447 3 C s
159 16.358469 6 C s 16 16.233547 1 C py
43 -15.141134 2 C s 103 11.742166 4 C py
160 -11.199499 6 C px 44 9.769600 2 C px
45 9.021263 2 C py 161 8.793307 6 C py
Vector 87 Occ=0.000000D+00 E= 3.772837D-01
MO Center= 8.4D-02, 5.4D-03, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.875260 1 C s 101 34.813143 4 C s
15 18.681099 1 C px 130 -18.202975 5 C s
72 -17.589190 3 C s 43 -16.623411 2 C s
159 -14.696892 6 C s 244 8.698625 9 H s
132 -7.447954 5 C py 188 -6.852263 7 O s
Vector 88 Occ=0.000000D+00 E= 3.809461D-01
MO Center= -7.8D-01, -8.6D-03, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.568690 3 C s 130 -26.715864 5 C s
159 25.193473 6 C s 43 -23.281600 2 C s
131 17.590599 5 C px 73 -17.007152 3 C px
44 -14.450102 2 C px 160 13.727218 6 C px
74 -12.981554 3 C py 16 -12.594678 1 C py
Vector 89 Occ=0.000000D+00 E= 3.844001D-01
MO Center= 2.2D+00, 7.7D-02, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.176653 6 C s 101 6.077689 4 C s
131 -5.975543 5 C px 14 -5.274290 1 C s
160 -4.582853 6 C px 208 -3.952533 8 Na s
235 3.486792 8 Na dxx 274 3.484591 12 H s
240 3.452133 8 Na dzz 188 -3.308349 7 O s
Vector 90 Occ=0.000000D+00 E= 4.111544D-01
MO Center= -1.9D-02, -2.3D-02, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.700781 2 C s 159 -11.633356 6 C s
161 -8.947159 6 C py 45 -8.810363 2 C py
103 -5.108865 4 C py 68 -4.772545 3 C s
72 4.657244 3 C s 126 4.646684 5 C s
130 -4.653048 5 C s 254 4.503451 10 H s
Vector 91 Occ=0.000000D+00 E= 4.155597D-01
MO Center= 1.1D+00, 7.2D-02, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.093034 4 C s 14 21.515862 1 C s
159 -18.487552 6 C s 43 -17.680395 2 C s
188 -10.392775 7 O s 72 -8.698857 3 C s
130 -7.302782 5 C s 161 -5.512804 6 C py
131 -5.431997 5 C px 45 5.339068 2 C py
Vector 92 Occ=0.000000D+00 E= 4.395556D-01
MO Center= 1.7D+00, 7.6D-02, -7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.077087 3 C s 130 -30.920030 5 C s
16 -13.437761 1 C py 160 13.009685 6 C px
44 -12.675623 2 C px 73 -11.136983 3 C px
131 11.004025 5 C px 43 -8.849943 2 C s
159 8.556979 6 C s 45 -7.292430 2 C py
Vector 93 Occ=0.000000D+00 E= 4.418104D-01
MO Center= -1.0D+00, -5.4D-02, 5.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.469776 1 C s 101 4.646426 4 C s
39 3.452682 2 C s 43 -3.456213 2 C s
155 3.468094 6 C s 126 3.358696 5 C s
68 3.269565 3 C s 159 -2.853575 6 C s
97 2.339693 4 C s 15 1.996831 1 C px
Vector 94 Occ=0.000000D+00 E= 4.519950D-01
MO Center= -1.1D-01, 1.4D-02, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.423830 4 C s 14 32.267355 1 C s
159 -15.938638 6 C s 102 -15.407079 4 C px
43 -15.257226 2 C s 72 -13.467603 3 C s
130 -12.341080 5 C s 15 11.214536 1 C px
161 -9.279257 6 C py 45 8.858782 2 C py
Vector 95 Occ=0.000000D+00 E= 4.773763D-01
MO Center= -4.8D-01, -6.5D-03, 2.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.541404 5 C s 68 7.036293 3 C s
155 -5.796193 6 C s 159 4.805038 6 C s
14 -4.765631 1 C s 43 -4.661948 2 C s
72 -4.207507 3 C s 160 -3.455064 6 C px
39 3.396083 2 C s 16 3.144421 1 C py
Vector 96 Occ=0.000000D+00 E= 4.791209D-01
MO Center= 6.7D-01, 1.5D-02, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.852575 1 C s 102 -8.022639 4 C px
72 -7.735823 3 C s 126 -7.007140 5 C s
101 5.279988 4 C s 73 4.786126 3 C px
39 4.712068 2 C s 43 -4.684904 2 C s
131 4.681843 5 C px 130 -3.904185 5 C s
Vector 97 Occ=0.000000D+00 E= 4.978724D-01
MO Center= -3.3D-01, -2.2D-02, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.586474 1 C s 101 -17.934266 4 C s
97 12.360332 4 C s 159 11.858952 6 C s
43 10.597992 2 C s 131 9.437443 5 C px
130 -8.661538 5 C s 73 8.372928 3 C px
160 7.765842 6 C px 44 5.148621 2 C px
Vector 98 Occ=0.000000D+00 E= 5.164777D-01
MO Center= -8.1D-01, 1.7D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -12.335602 5 C s 72 11.649805 3 C s
44 -7.652739 2 C px 16 -7.038251 1 C py
160 6.724711 6 C px 73 -4.430519 3 C px
159 -3.968515 6 C s 264 2.989310 11 H s
131 2.699013 5 C px 39 -2.527820 2 C s
center of mass
--------------
x = 0.40637504 y = 0.00775700 z = -0.15105222
moments of inertia (a.u.)
------------------
753.512754181663 -30.893304091812 620.211011154592
-30.893304091812 1616.974858645192 19.462442547397
620.211011154592 19.462442547397 1492.358175913379
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.038145 -6.608011 -6.608011 15.254167
1 0 1 0 -0.027530 -0.066976 -0.066976 0.106422
1 0 0 1 -3.195721 0.324668 0.324668 -3.845057
2 2 0 0 -25.085123 -322.709170 -322.709170 620.333217
2 1 1 0 -0.244131 -7.762681 -7.762681 15.281230
2 1 0 1 -15.922404 149.937089 149.937089 -315.796582
2 0 2 0 -34.039552 -111.853242 -111.853242 189.666931
2 0 1 1 -0.309004 4.949319 4.949319 -10.207642
2 0 0 2 -23.371219 -120.614593 -120.614593 217.857967
Line search:
step= 1.00 grad=-9.7D-05 hess= 5.0D-06 energy= -469.301025 mode=restrict
new step= 4.00 predicted energy= -469.301240
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.16988698 -0.11401503 0.84746670
2 C 6.0000 -1.54536635 1.12056334 0.68429259
3 C 6.0000 -0.20178618 1.20475644 0.34680769
4 C 6.0000 0.59262546 0.04657538 0.16382315
5 C 6.0000 -0.06280249 -1.19575535 0.34614454
6 C 6.0000 -1.40734071 -1.26802878 0.68384636
7 O 8.0000 1.86760179 0.12110598 -0.17231702
8 Na 11.0000 2.64157363 0.05997429 -2.04963695
9 H 1.0000 -3.21825935 -0.17482090 1.10546437
10 H 1.0000 -2.12017537 2.02984024 0.81473596
11 H 1.0000 0.27943197 2.17050194 0.24758716
12 H 1.0000 0.52708233 -2.09994780 0.24961478
13 H 1.0000 -1.87287341 -2.23771492 0.81506950
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 338.5308048281
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
16.6786967844 0.1530669831 -4.2665943863
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.37126E-07
Largest S eigenvalue : 9.93064E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.37D-07 9.93D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 17538.1
Time prior to 1st pass: 17538.1
Grid integrated density: 60.000062938360
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3004872436 -8.08D+02 1.32D-03 3.66D-03 17604.0
Grid integrated density: 60.000063096464
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -469.3011845691 -6.97D-04 1.26D-04 1.50D-04 17670.0
Grid integrated density: 60.000063218466
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -469.3011782824 6.29D-06 5.89D-05 2.59D-04 17736.0
Grid integrated density: 60.000063165942
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -469.3012051553 -2.69D-05 2.04D-05 3.05D-05 17801.9
Grid integrated density: 60.000063179799
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -469.3012087194 -3.56D-06 4.41D-06 1.06D-06 17867.9
Grid integrated density: 60.000063193278
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -469.3012088228 -1.03D-07 1.89D-06 2.34D-07 17933.8
Total DFT energy = -469.301208822846
One electron energy = -1317.571244449215
Coulomb energy = 567.356375825212
Exchange-Corr. energy = -57.617145026951
Nuclear repulsion energy = 338.530804828108
Numeric. integr. density = 60.000063193278
Total iterative time = 395.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247888D+00
MO Center= 2.6D+00, 6.0D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658607 8 Na s 207 0.455442 8 Na s
205 -0.276346 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185029D+00
MO Center= 2.6D+00, 6.0D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.579643 8 Na px 210 0.432792 8 Na px
215 0.252154 8 Na pz 212 0.188187 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.184668D+00
MO Center= 2.6D+00, 6.0D-02, -2.1D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.632130 8 Na py 211 0.471907 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182167D+00
MO Center= 2.6D+00, 6.0D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.577567 8 Na pz 212 0.432764 8 Na pz
213 -0.252195 8 Na px 210 -0.189041 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.363844D-01
MO Center= 1.5D+00, 9.6D-02, -8.9D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.470521 7 O s 184 0.373613 7 O s
93 0.190962 4 C s 97 0.170505 4 C s
176 -0.162780 7 O s
Vector 14 Occ=2.000000D+00 E=-8.018486D-01
MO Center= -9.9D-01, -4.8D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235639 2 C s 151 0.236205 6 C s
6 0.232839 1 C s 64 0.177797 3 C s
122 0.178501 5 C s
Vector 15 Occ=2.000000D+00 E=-7.052090D-01
MO Center= -8.1D-01, -3.5D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255832 2 C s 151 -0.254984 6 C s
64 0.245590 3 C s 122 -0.245717 5 C s
Vector 16 Occ=2.000000D+00 E=-6.797750D-01
MO Center= -7.7D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292310 1 C s 93 -0.234379 4 C s
64 -0.186489 3 C s 122 -0.186176 5 C s
180 0.164279 7 O s 184 0.150474 7 O s
Vector 17 Occ=2.000000D+00 E=-5.660562D-01
MO Center= -7.1D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205613 2 C s 151 -0.205454 6 C s
64 -0.202333 3 C s 122 0.202214 5 C s
Vector 18 Occ=2.000000D+00 E=-5.450185D-01
MO Center= -7.8D-01, -3.5D-02, 5.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247621 4 C s 6 0.214095 1 C s
Vector 19 Occ=2.000000D+00 E=-4.708615D-01
MO Center= -1.1D+00, -5.4D-02, 5.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.160831 1 C px
Vector 20 Occ=2.000000D+00 E=-4.193254D-01
MO Center= -6.4D-01, -1.4D-02, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184385 4 C py 8 0.168181 1 C py
152 0.163756 6 C px 36 -0.159642 2 C px
65 0.154111 3 C px
Vector 21 Occ=2.000000D+00 E=-4.175455D-01
MO Center= -4.2D-01, -2.7D-02, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.177974 4 C s
Vector 22 Occ=2.000000D+00 E=-3.804429D-01
MO Center= -8.6D-01, -3.9D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.152356 6 C py
Vector 23 Occ=2.000000D+00 E=-3.791737D-01
MO Center= 1.8D-01, 2.1D-02, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.218806 7 O px 94 0.206904 4 C px
185 -0.187534 7 O px 7 0.154863 1 C px
177 -0.153564 7 O px
Vector 24 Occ=2.000000D+00 E=-3.514782D-01
MO Center= 2.5D-01, 2.4D-02, 2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209808 4 C pz 183 0.176395 7 O pz
187 0.162946 7 O pz 101 0.153493 4 C s
Vector 25 Occ=2.000000D+00 E=-3.226076D-01
MO Center= -9.7D-01, -3.9D-02, 5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171810 1 C px 152 -0.154455 6 C px
36 -0.153355 2 C px 65 0.151585 3 C px
123 0.150977 5 C px
Vector 26 Occ=2.000000D+00 E=-3.112117D-01
MO Center= -6.4D-01, -1.7D-02, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180092 1 C py 37 -0.154399 2 C py
Vector 27 Occ=2.000000D+00 E=-2.837917D-01
MO Center= -3.0D-01, -7.4D-03, 3.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.227201 7 O pz 187 0.216110 7 O pz
9 -0.185139 1 C pz 179 0.157180 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.168949D-01
MO Center= -7.8D-01, -3.2D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.195467 2 C pz 154 -0.194815 6 C pz
67 0.188435 3 C pz 125 -0.188516 5 C pz
129 -0.164970 5 C pz 42 0.163488 2 C pz
71 0.163482 3 C pz 158 -0.162948 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.137684D-01
MO Center= 1.4D+00, 9.4D-02, -8.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.384316 7 O py 182 0.377042 7 O py
178 0.264388 7 O py 99 -0.210021 4 C py
130 0.187648 5 C s 72 -0.178323 3 C s
Vector 30 Occ=2.000000D+00 E=-1.653991D-01
MO Center= -4.8D-02, 8.4D-03, 3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.314339 4 C s 187 0.233390 7 O pz
183 0.230230 7 O pz 9 0.196471 1 C pz
13 0.189848 1 C pz 179 0.159483 7 O pz
208 -0.159716 8 Na s 67 -0.157183 3 C pz
125 -0.156776 5 C pz 71 -0.150717 3 C pz
Vector 31 Occ=0.000000D+00 E=-7.888487D-02
MO Center= 3.1D+00, 3.8D-02, -2.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.981254 8 Na s 101 -0.619452 4 C s
43 0.312748 2 C s 14 -0.307593 1 C s
159 0.302445 6 C s 209 0.300996 8 Na s
207 -0.202750 8 Na s 188 -0.198685 7 O s
221 -0.180409 8 Na pz 102 0.156969 4 C px
Vector 32 Occ=0.000000D+00 E=-1.006576D-02
MO Center= 2.8D+00, 1.2D-02, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.255576 2 C s 72 1.221164 3 C s
159 -1.219386 6 C s 130 -1.110099 5 C s
16 -0.813054 1 C py 274 0.799402 12 H s
103 -0.792195 4 C py 264 -0.790771 11 H s
45 -0.721622 2 C py 74 0.709975 3 C py
Vector 33 Occ=0.000000D+00 E=-7.233339D-03
MO Center= 2.8D+00, 4.7D-02, -2.5D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.870200 1 C s 226 0.466147 8 Na px
72 -0.442195 3 C s 130 -0.432706 5 C s
219 0.390526 8 Na px 222 0.378301 8 Na px
102 -0.349173 4 C px 131 0.274137 5 C px
73 0.251848 3 C px 45 0.197390 2 C py
Vector 34 Occ=0.000000D+00 E=-7.595601D-04
MO Center= 4.1D+00, -4.4D-02, -5.5D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.401204 1 C s 225 -1.021067 8 Na s
209 0.991659 8 Na s 102 -0.868699 4 C px
72 -0.715492 3 C s 228 0.691568 8 Na pz
208 0.677697 8 Na s 130 -0.596947 5 C s
161 -0.451930 6 C py 45 0.427464 2 C py
Vector 35 Occ=0.000000D+00 E= 5.885307D-03
MO Center= 9.6D-01, 1.0D-01, 5.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.139928 1 C s 102 -1.323340 4 C px
72 -1.286981 3 C s 130 -1.259821 5 C s
225 1.060098 8 Na s 15 0.821078 1 C px
73 0.748301 3 C px 159 -0.723124 6 C s
131 0.704830 5 C px 244 0.616103 9 H s
Vector 36 Occ=0.000000D+00 E= 1.591457D-02
MO Center= 2.1D+00, 1.0D-01, -1.7D+00, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.889223 3 C s 130 -1.860118 5 C s
227 -1.530616 8 Na py 223 1.197835 8 Na py
43 -1.080172 2 C s 159 1.038376 6 C s
73 -0.832231 3 C px 44 -0.801385 2 C px
131 0.791938 5 C px 160 0.768383 6 C px
Vector 37 Occ=0.000000D+00 E= 1.734317D-02
MO Center= 2.7D+00, 4.0D-02, -1.7D+00, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.537459 8 Na px 222 1.507894 8 Na px
101 -0.961139 4 C s 244 0.498242 9 H s
43 0.494324 2 C s 73 0.468666 3 C px
159 0.408545 6 C s 209 -0.402407 8 Na s
228 -0.401662 8 Na pz 131 0.341337 5 C px
Vector 38 Occ=0.000000D+00 E= 2.436375D-02
MO Center= 1.3D+00, 1.1D-02, -1.8D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.437419 1 C s 102 -2.544767 4 C px
72 -2.125259 3 C s 130 -2.102190 5 C s
224 2.049631 8 Na pz 45 1.517947 2 C py
161 -1.410734 6 C py 228 -1.378075 8 Na pz
73 1.283601 3 C px 131 1.266228 5 C px
Vector 39 Occ=0.000000D+00 E= 2.551962D-02
MO Center= -2.6D-01, -1.3D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.797697 8 Na py 133 -0.625368 5 C pz
159 -0.618586 6 C s 227 -0.617934 8 Na py
130 -0.577990 5 C s 264 -0.577308 11 H s
75 0.542113 3 C pz 43 0.494739 2 C s
162 0.485621 6 C pz 46 -0.466436 2 C pz
Vector 40 Occ=0.000000D+00 E= 3.363045D-02
MO Center= -5.5D-01, -3.2D-01, -3.5D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.855086 13 H s 130 -3.603493 5 C s
72 3.529720 3 C s 254 -3.341288 10 H s
159 -3.022165 6 C s 44 -2.945873 2 C px
160 2.674862 6 C px 16 -2.572724 1 C py
264 -2.578032 11 H s 274 2.533641 12 H s
Vector 41 Occ=0.000000D+00 E= 3.456459D-02
MO Center= -9.7D-02, 1.3D-01, -4.4D-01, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.762345 4 C s 43 -4.295574 2 C s
244 3.953367 9 H s 159 -3.424004 6 C s
15 3.150642 1 C px 254 2.139131 10 H s
132 -2.082334 5 C py 74 1.651970 3 C py
274 -1.579229 12 H s 284 1.347142 13 H s
Vector 42 Occ=0.000000D+00 E= 4.446172D-02
MO Center= -6.7D-01, -1.2D-02, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.575031 4 C s 159 -3.285058 6 C s
15 3.183299 1 C px 43 -3.191591 2 C s
244 2.870002 9 H s 14 2.797813 1 C s
264 -2.521637 11 H s 274 -2.513813 12 H s
74 2.081012 3 C py 132 -2.064855 5 C py
Vector 43 Occ=0.000000D+00 E= 4.585469D-02
MO Center= 1.4D-02, 3.1D-02, 6.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.451537 4 C s 14 5.946621 1 C s
15 4.648848 1 C px 274 -4.373027 12 H s
264 -4.075934 11 H s 244 3.437174 9 H s
132 -2.889275 5 C py 74 2.846250 3 C py
102 -2.829859 4 C px 43 -2.768069 2 C s
Vector 44 Occ=0.000000D+00 E= 5.683037D-02
MO Center= -3.1D-01, -4.0D-03, 3.4D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.080468 2 C s 159 -11.081397 6 C s
274 7.694603 12 H s 264 -7.523439 11 H s
131 -7.121244 5 C px 73 6.669071 3 C px
72 -6.076818 3 C s 130 5.808402 5 C s
284 -5.497518 13 H s 74 5.336249 3 C py
Vector 45 Occ=0.000000D+00 E= 6.285286D-02
MO Center= 1.3D+00, 9.4D-02, -1.6D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.370873 9 H s 254 -3.744310 10 H s
15 3.468587 1 C px 284 -3.326042 13 H s
209 2.544963 8 Na s 45 2.420559 2 C py
264 2.317364 11 H s 130 -2.231390 5 C s
161 -2.193538 6 C py 72 -2.085072 3 C s
Vector 46 Occ=0.000000D+00 E= 7.366023D-02
MO Center= -2.6D-01, -9.4D-02, -5.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.120968 10 H s 284 -4.046419 13 H s
244 3.921427 9 H s 274 3.831444 12 H s
264 3.679512 11 H s 209 -3.022086 8 Na s
45 2.766121 2 C py 161 -2.677096 6 C py
15 2.482439 1 C px 132 2.436967 5 C py
Vector 47 Occ=0.000000D+00 E= 7.847689D-02
MO Center= 2.8D+00, 8.9D-02, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.674266 8 Na py 43 -2.237338 2 C s
220 -1.541965 8 Na py 227 -1.310297 8 Na py
159 1.179809 6 C s 264 -1.079063 11 H s
101 0.979563 4 C s 130 -0.880371 5 C s
72 0.838641 3 C s 74 0.803713 3 C py
Vector 48 Occ=0.000000D+00 E= 7.966146D-02
MO Center= 2.4D+00, 9.7D-03, -2.2D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.799064 4 C s 14 5.019238 1 C s
72 -3.162200 3 C s 159 -2.953577 6 C s
130 -2.898449 5 C s 15 2.545721 1 C px
222 -2.525592 8 Na px 43 -2.402003 2 C s
244 2.356112 9 H s 284 -1.983811 13 H s
Vector 49 Occ=0.000000D+00 E= 9.173581D-02
MO Center= 5.6D-01, 7.4D-03, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.176889 1 C s 72 -7.449435 3 C s
130 -6.506587 5 C s 102 -6.309558 4 C px
45 3.544879 2 C py 73 3.316794 3 C px
161 -3.166106 6 C py 131 3.140452 5 C px
15 3.059529 1 C px 104 2.811451 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.855290D-02
MO Center= 1.3D+00, 4.6D-02, -9.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.639499 4 C s 14 5.904891 1 C s
159 -4.624691 6 C s 43 -4.073345 2 C s
130 -2.646881 5 C s 15 2.448794 1 C px
208 -2.159300 8 Na s 221 -2.016806 8 Na pz
72 -1.938727 3 C s 224 1.894092 8 Na pz
Vector 51 Occ=0.000000D+00 E= 1.038475D-01
MO Center= 3.6D-01, 7.7D-02, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.454708 8 Na s 14 -2.750108 1 C s
101 2.640508 4 C s 159 -2.362849 6 C s
43 -2.277097 2 C s 274 -1.837981 12 H s
284 1.689614 13 H s 264 -1.663325 11 H s
254 1.654917 10 H s 130 1.393876 5 C s
Vector 52 Occ=0.000000D+00 E= 1.044496D-01
MO Center= -3.7D-01, -1.2D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.389532 2 C s 159 -5.332271 6 C s
130 -4.257254 5 C s 72 3.974681 3 C s
16 -3.278975 1 C py 103 -2.487311 4 C py
45 -2.377851 2 C py 161 -2.286601 6 C py
74 1.806871 3 C py 132 1.806588 5 C py
Vector 53 Occ=0.000000D+00 E= 1.165670D-01
MO Center= 2.8D-01, -1.4D-03, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.467714 1 C s 101 15.860091 4 C s
72 -10.736593 3 C s 130 -10.056474 5 C s
102 -9.465260 4 C px 159 -7.142414 6 C s
43 -6.719937 2 C s 15 6.668263 1 C px
45 5.346074 2 C py 161 -5.090177 6 C py
Vector 54 Occ=0.000000D+00 E= 1.284991D-01
MO Center= -1.2D+00, 6.2D-03, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.270047 6 C s 43 -6.363846 2 C s
103 4.127575 4 C py 160 3.292149 6 C px
44 -3.249630 2 C px 284 3.064435 13 H s
72 3.009526 3 C s 161 2.797180 6 C py
254 -2.578243 10 H s 101 -2.029644 4 C s
Vector 55 Occ=0.000000D+00 E= 1.366934D-01
MO Center= -1.9D+00, -1.4D-01, 6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.888308 4 C s 159 -20.476689 6 C s
43 -20.306486 2 C s 15 10.706950 1 C px
244 9.107286 9 H s 132 -8.145811 5 C py
14 7.720275 1 C s 74 7.341968 3 C py
73 -6.780577 3 C px 131 -5.904597 5 C px
Vector 56 Occ=0.000000D+00 E= 1.442070D-01
MO Center= -1.2D+00, -4.7D-02, 5.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -25.790537 5 C s 72 24.420252 3 C s
44 -14.352300 2 C px 160 14.160975 6 C px
16 -11.399011 1 C py 254 -7.027183 10 H s
43 -6.957318 2 C s 73 -6.715166 3 C px
284 6.703294 13 H s 131 6.585377 5 C px
Vector 57 Occ=0.000000D+00 E= 1.469698D-01
MO Center= -6.5D-01, -3.8D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.292466 5 C s 72 -7.726720 3 C s
161 7.734133 6 C py 43 6.415174 2 C s
45 6.187285 2 C py 159 -5.771647 6 C s
284 5.452264 13 H s 73 4.388300 3 C px
131 -4.248095 5 C px 254 -4.043091 10 H s
Vector 58 Occ=0.000000D+00 E= 1.478545D-01
MO Center= -1.3D+00, 1.5D-01, 1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.753733 1 C px 244 5.624231 9 H s
131 4.154087 5 C px 254 3.858462 10 H s
101 -3.716771 4 C s 274 -3.358361 12 H s
73 3.125628 3 C px 45 -3.003425 2 C py
264 -2.990153 11 H s 74 2.903473 3 C py
Vector 59 Occ=0.000000D+00 E= 1.543578D-01
MO Center= -2.5D-01, -1.9D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.045375 1 C s 101 18.006179 4 C s
130 -10.903578 5 C s 15 10.673941 1 C px
43 -9.113906 2 C s 274 -8.182648 12 H s
131 7.558590 5 C px 45 6.914191 2 C py
102 -6.295209 4 C px 72 -6.023167 3 C s
Vector 60 Occ=0.000000D+00 E= 1.551672D-01
MO Center= -4.0D-01, 3.3D-02, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.541124 1 C s 101 12.091089 4 C s
130 -11.047328 5 C s 72 -9.322031 3 C s
43 -8.719048 2 C s 15 5.392151 1 C px
102 -4.854608 4 C px 45 4.421375 2 C py
159 -3.996874 6 C s 161 -3.662620 6 C py
Vector 61 Occ=0.000000D+00 E= 1.575120D-01
MO Center= 4.0D-01, 1.6D-01, -2.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -44.976341 6 C s 43 43.811522 2 C s
72 -29.592935 3 C s 130 27.359080 5 C s
131 -22.722917 5 C px 73 22.441756 3 C px
44 15.506095 2 C px 160 -14.443991 6 C px
103 -12.946824 4 C py 264 -11.894204 11 H s
Vector 62 Occ=0.000000D+00 E= 1.639974D-01
MO Center= -4.7D-01, -6.7D-02, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.617693 6 C s 43 13.685635 2 C s
130 8.681632 5 C s 72 -8.373230 3 C s
44 5.668763 2 C px 160 -5.332635 6 C px
131 -4.784220 5 C px 73 3.672658 3 C px
132 -2.829406 5 C py 74 -2.621079 3 C py
Vector 63 Occ=0.000000D+00 E= 1.647263D-01
MO Center= -1.1D+00, 1.1D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.534405 1 C s 72 -8.192541 3 C s
15 7.447154 1 C px 73 6.186316 3 C px
159 -4.553621 6 C s 46 -4.430709 2 C pz
43 4.231109 2 C s 104 -3.611185 4 C pz
244 3.493021 9 H s 133 3.474896 5 C pz
Vector 64 Occ=0.000000D+00 E= 1.709423D-01
MO Center= 3.7D-01, 4.4D-02, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.075263 1 C s 130 -7.408463 5 C s
72 -7.006153 3 C s 160 4.591541 6 C px
44 4.309155 2 C px 101 -4.279626 4 C s
104 3.709317 4 C pz 102 3.255011 4 C px
75 -2.194736 3 C pz 159 2.150341 6 C s
Vector 65 Occ=0.000000D+00 E= 1.801560D-01
MO Center= -2.2D-01, 2.1D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.980883 2 C py 74 -9.917441 3 C py
72 -8.654588 3 C s 103 7.705103 4 C py
132 -7.466956 5 C py 264 6.961622 11 H s
161 6.798504 6 C py 159 6.383225 6 C s
274 -5.601479 12 H s 130 5.255530 5 C s
Vector 66 Occ=0.000000D+00 E= 1.820832D-01
MO Center= 2.5D-01, -1.8D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.699564 4 C s 14 10.806327 1 C s
130 -8.722555 5 C s 161 -7.671148 6 C py
132 7.159863 5 C py 72 -6.668649 3 C s
159 6.051977 6 C s 102 -5.803394 4 C px
45 5.337947 2 C py 73 5.188359 3 C px
Vector 67 Occ=0.000000D+00 E= 1.910822D-01
MO Center= -1.2D+00, -1.9D-02, 8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.627255 4 C s 15 9.658319 1 C px
244 8.438765 9 H s 254 -8.211335 10 H s
284 -8.022739 13 H s 161 -7.045479 6 C py
130 -6.287505 5 C s 264 6.302980 11 H s
274 6.306101 12 H s 44 -6.249480 2 C px
Vector 68 Occ=0.000000D+00 E= 1.948815D-01
MO Center= -9.2D-02, -8.6D-02, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.927697 5 C s 72 -19.869419 3 C s
16 18.413750 1 C py 160 -18.032071 6 C px
44 11.283289 2 C px 14 -10.597287 1 C s
131 -8.270878 5 C px 74 4.569412 3 C py
73 3.416269 3 C px 162 3.378411 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.989384D-01
MO Center= -2.1D-01, -3.2D-02, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.538866 1 C s 72 -29.245479 3 C s
44 17.820275 2 C px 130 -17.504493 5 C s
101 -14.017661 4 C s 73 12.231433 3 C px
160 12.200184 6 C px 159 11.600273 6 C s
45 10.989598 2 C py 131 10.071069 5 C px
Vector 70 Occ=0.000000D+00 E= 2.242015D-01
MO Center= -1.0D+00, -4.9D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.999508 2 C s 159 -65.507054 6 C s
16 -34.953267 1 C py 103 -24.186015 4 C py
130 -22.780235 5 C s 72 19.999005 3 C s
160 16.312650 6 C px 161 -15.855744 6 C py
45 -15.316672 2 C py 73 14.263599 3 C px
Vector 71 Occ=0.000000D+00 E= 2.279238D-01
MO Center= -4.7D-01, -3.2D-02, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.374396 4 C s 159 -34.283460 6 C s
14 33.733728 1 C s 130 -18.092084 5 C s
43 -13.411552 2 C s 72 -13.128496 3 C s
15 9.314152 1 C px 132 -7.295689 5 C py
102 -7.028801 4 C px 74 6.935132 3 C py
Vector 72 Occ=0.000000D+00 E= 2.334234D-01
MO Center= -3.9D-01, -4.3D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.086845 1 C s 101 48.298838 4 C s
72 -29.145518 3 C s 43 -24.571108 2 C s
159 -24.229520 6 C s 130 -22.515601 5 C s
15 13.217707 1 C px 102 -11.900639 4 C px
45 8.128701 2 C py 132 -7.016907 5 C py
Vector 73 Occ=0.000000D+00 E= 2.425285D-01
MO Center= 2.6D-01, 2.0D-02, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.837397 1 C s 72 -32.834677 3 C s
101 -32.687622 4 C s 130 -24.679897 5 C s
159 18.090810 6 C s 73 17.217906 3 C px
44 17.001152 2 C px 131 16.486627 5 C px
160 14.309563 6 C px 45 13.248566 2 C py
Vector 74 Occ=0.000000D+00 E= 2.539037D-01
MO Center= -3.3D-01, -4.9D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -81.515985 5 C s 72 78.198084 3 C s
160 38.462746 6 C px 43 -36.883992 2 C s
159 36.855219 6 C s 44 -36.535794 2 C px
16 -34.454479 1 C py 131 27.870813 5 C px
73 -26.400290 3 C px 162 -9.827483 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.593536D-01
MO Center= 5.7D-01, 8.1D-02, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.797589 4 C s 159 -28.461668 6 C s
43 -23.748860 2 C s 14 -22.686693 1 C s
73 -18.508612 3 C px 131 -17.135851 5 C px
72 12.377226 3 C s 44 -11.421936 2 C px
45 -9.838078 2 C py 160 -7.919822 6 C px
Vector 76 Occ=0.000000D+00 E= 2.731118D-01
MO Center= 1.7D+00, 1.5D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.956873 5 C s 101 -27.657110 4 C s
72 -19.225043 3 C s 14 -18.708756 1 C s
44 14.669644 2 C px 43 13.578979 2 C s
16 13.390394 1 C py 159 11.667390 6 C s
160 -9.911228 6 C px 161 8.346860 6 C py
Vector 77 Occ=0.000000D+00 E= 2.757693D-01
MO Center= 1.8D+00, -1.4D-01, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.364755 3 C s 130 -29.581568 5 C s
101 -24.298345 4 C s 160 18.872246 6 C px
16 -16.716857 1 C py 159 13.867368 6 C s
44 -11.023722 2 C px 131 10.828288 5 C px
43 9.334838 2 C s 45 -8.759377 2 C py
Vector 78 Occ=0.000000D+00 E= 2.842892D-01
MO Center= 1.2D+00, -1.7D-02, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 62.996698 4 C s 159 -32.844997 6 C s
43 -30.675544 2 C s 14 19.810868 1 C s
102 -15.053505 4 C px 72 -13.292645 3 C s
132 -13.046438 5 C py 15 12.954974 1 C px
160 -12.072994 6 C px 74 11.308723 3 C py
Vector 79 Occ=0.000000D+00 E= 3.063624D-01
MO Center= -5.1D-01, -1.1D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.842951 6 C s 43 -27.035769 2 C s
16 15.860436 1 C py 131 12.290272 5 C px
72 -10.326711 3 C s 44 10.203342 2 C px
73 -8.405964 3 C px 74 -7.708326 3 C py
103 7.693436 4 C py 264 7.223945 11 H s
Vector 80 Occ=0.000000D+00 E= 3.093697D-01
MO Center= 4.0D-01, 2.2D-02, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.442316 4 C s 97 -9.447756 4 C s
159 -9.301913 6 C s 131 -6.468741 5 C px
15 5.331850 1 C px 244 4.426953 9 H s
254 -4.256449 10 H s 43 -4.062996 2 C s
189 -3.952124 7 O px 45 3.858767 2 C py
Vector 81 Occ=0.000000D+00 E= 3.101059D-01
MO Center= -7.6D-01, 2.7D-02, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.828728 1 C s 72 -18.470620 3 C s
130 -18.331445 5 C s 101 -15.419692 4 C s
43 13.920104 2 C s 73 12.999889 3 C px
45 12.890977 2 C py 160 12.302655 6 C px
132 11.088213 5 C py 161 -10.646132 6 C py
Vector 82 Occ=0.000000D+00 E= 3.227505D-01
MO Center= -4.0D-01, -7.9D-02, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.726776 6 C py 132 -7.856467 5 C py
74 7.324117 3 C py 45 -6.965237 2 C py
274 -6.647265 12 H s 284 6.436996 13 H s
264 -6.239972 11 H s 254 5.777682 10 H s
130 5.748640 5 C s 15 -5.354633 1 C px
Vector 83 Occ=0.000000D+00 E= 3.313257D-01
MO Center= -1.5D+00, -5.2D-02, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -49.012067 5 C s 72 47.802042 3 C s
43 -42.218724 2 C s 159 42.329666 6 C s
44 -28.743238 2 C px 160 27.636014 6 C px
131 24.998611 5 C px 73 -23.779926 3 C px
16 -18.138196 1 C py 103 12.996157 4 C py
Vector 84 Occ=0.000000D+00 E= 3.361962D-01
MO Center= 4.4D-01, -3.6D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.338968 1 C s 101 28.208025 4 C s
72 -24.757240 3 C s 130 -24.564061 5 C s
15 17.754193 1 C px 102 -13.751299 4 C px
161 -12.897751 6 C py 45 12.597581 2 C py
159 -12.344622 6 C s 43 -11.382107 2 C s
Vector 85 Occ=0.000000D+00 E= 3.450530D-01
MO Center= 7.9D-01, 1.1D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.985664 1 C px 244 4.830837 9 H s
160 -4.493113 6 C px 130 3.530849 5 C s
243 3.176673 9 H s 73 3.001018 3 C px
208 2.842254 8 Na s 72 -2.692204 3 C s
17 -2.514433 1 C pz 191 2.329346 7 O pz
Vector 86 Occ=0.000000D+00 E= 3.509831D-01
MO Center= 1.6D+00, 5.7D-02, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.859274 5 C s 72 -20.606440 3 C s
159 17.168941 6 C s 43 -15.877975 2 C s
16 15.736474 1 C py 103 11.583611 4 C py
160 -10.342882 6 C px 44 9.183192 2 C px
45 9.187576 2 C py 161 8.897702 6 C py
Vector 87 Occ=0.000000D+00 E= 3.776362D-01
MO Center= 6.8D-02, 9.2D-03, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.830147 1 C s 101 35.721955 4 C s
15 19.165186 1 C px 130 -18.864430 5 C s
72 -18.105818 3 C s 43 -17.013607 2 C s
159 -15.364347 6 C s 244 8.994515 9 H s
188 -7.208124 7 O s 132 -7.165989 5 C py
Vector 88 Occ=0.000000D+00 E= 3.810699D-01
MO Center= -7.8D-01, -1.5D-03, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.109151 3 C s 130 -24.978485 5 C s
159 24.339690 6 C s 43 -21.877386 2 C s
73 -17.180254 3 C px 131 17.059007 5 C px
44 -14.374638 2 C px 160 13.422469 6 C px
16 -12.781922 1 C py 74 -12.717756 3 C py
Vector 89 Occ=0.000000D+00 E= 3.834962D-01
MO Center= 2.1D+00, 6.5D-02, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.188183 1 C s 131 8.019787 5 C px
130 -7.913048 5 C s 160 5.577404 6 C px
159 5.365220 6 C s 274 -4.545737 12 H s
208 3.891174 8 Na s 235 -3.478484 8 Na dxx
240 -3.285037 8 Na dzz 73 3.136266 3 C px
Vector 90 Occ=0.000000D+00 E= 4.121028D-01
MO Center= -9.7D-02, -4.5D-02, -8.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.850789 6 C s 43 -11.137433 2 C s
161 9.217757 6 C py 45 8.624846 2 C py
103 5.259559 4 C py 68 4.818287 3 C s
284 4.749128 13 H s 126 -4.656203 5 C s
254 -4.438255 10 H s 130 4.236257 5 C s
Vector 91 Occ=0.000000D+00 E= 4.140857D-01
MO Center= 1.1D+00, 9.8D-02, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.060051 4 C s 14 19.025809 1 C s
43 -17.042996 2 C s 159 -16.705926 6 C s
188 -9.934149 7 O s 72 -7.789542 3 C s
131 -5.668045 5 C px 130 -5.490085 5 C s
45 5.287237 2 C py 73 -5.176545 3 C px
Vector 92 Occ=0.000000D+00 E= 4.410984D-01
MO Center= -8.8D-01, -2.6D-02, 4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.600804 4 C s 72 -7.609745 3 C s
159 -6.509982 6 C s 10 5.388845 1 C s
130 4.704494 5 C s 160 -4.108656 6 C px
39 3.934501 2 C s 155 3.259288 6 C s
126 3.104998 5 C s 43 -2.978192 2 C s
Vector 93 Occ=0.000000D+00 E= 4.414415D-01
MO Center= 1.6D+00, 5.2D-02, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.828332 5 C s 72 30.029330 3 C s
16 -13.520545 1 C py 44 -13.178285 2 C px
160 12.708927 6 C px 73 -11.500301 3 C px
131 11.085850 5 C px 43 -10.285128 2 C s
159 7.372621 6 C s 45 -7.160600 2 C py
Vector 94 Occ=0.000000D+00 E= 4.506052D-01
MO Center= -1.1D-01, 1.4D-02, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.378468 4 C s 14 31.525312 1 C s
159 -16.263219 6 C s 43 -15.394981 2 C s
102 -15.356989 4 C px 72 -13.356003 3 C s
130 -11.547693 5 C s 15 11.183680 1 C px
161 -8.960508 6 C py 45 8.790912 2 C py
Vector 95 Occ=0.000000D+00 E= 4.786124D-01
MO Center= -5.3D-01, -4.1D-02, 2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.880994 5 C s 68 6.992590 3 C s
159 6.053950 6 C s 155 -5.727030 6 C s
72 -4.627905 3 C s 14 -4.341205 1 C s
43 -3.995301 2 C s 39 3.522405 2 C s
16 3.424119 1 C py 160 -3.249553 6 C px
Vector 96 Occ=0.000000D+00 E= 4.797931D-01
MO Center= 3.3D-01, 3.0D-02, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.125604 1 C s 101 8.043008 4 C s
72 -7.723737 3 C s 102 -7.756137 4 C px
126 -6.944023 5 C s 43 -6.553676 2 C s
39 4.392931 2 C s 73 3.664344 3 C px
45 3.580203 2 C py 131 3.356754 5 C px
Vector 97 Occ=0.000000D+00 E= 5.038099D-01
MO Center= -6.1D-03, 3.0D-03, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.113164 1 C s 101 -12.884596 4 C s
97 11.839923 4 C s 130 -10.680109 5 C s
131 9.768367 5 C px 159 9.466104 6 C s
73 8.344135 3 C px 43 8.284581 2 C s
160 7.779669 6 C px 72 -5.742134 3 C s
center of mass
--------------
x = 0.43343646 y = 0.00863955 z = -0.15881188
moments of inertia (a.u.)
------------------
749.351808723029 -32.160275293929 643.818761592804
-32.160275293929 1659.216686946466 20.330848051209
643.818761592804 20.330848051209 1537.350127544206
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.222986 -7.227855 -7.227855 16.678697
1 0 1 0 -0.022913 -0.087990 -0.087990 0.153067
1 0 0 1 -3.124982 0.570806 0.570806 -4.266594
2 2 0 0 -23.176478 -333.367296 -333.367296 643.558114
2 1 1 0 -0.194578 -8.062384 -8.062384 15.930190
2 1 0 1 -16.416063 155.816110 155.816110 -328.048282
2 0 2 0 -34.057816 -111.654830 -111.654830 189.251844
2 0 1 1 -0.318301 5.164992 5.164992 -10.648286
2 0 0 2 -23.658801 -120.119523 -120.119523 216.580245
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.100492 -0.215457 1.601480 -0.000009 0.000008 -0.000503
2 C -2.920319 2.117558 1.293125 0.000945 -0.000430 0.000981
3 C -0.381321 2.276660 0.655372 -0.001918 -0.001034 -0.001651
4 C 1.119900 0.088015 0.309581 -0.001873 -0.000076 0.001867
5 C -0.118680 -2.259650 0.654118 -0.001935 0.000800 -0.001674
6 C -2.659488 -2.396227 1.292282 0.000896 0.000554 0.000982
7 O 3.529256 0.228857 -0.325632 0.005284 0.000330 -0.000061
8 Na 4.991850 0.113335 -3.873252 -0.000555 -0.000066 -0.000897
9 H -6.081628 -0.330364 2.089025 -0.000208 -0.000021 -0.000020
10 H -4.006551 3.835842 1.539628 -0.000567 -0.000266 -0.000231
11 H 0.528050 4.101654 0.467872 0.000247 0.000030 0.000704
12 H 0.996041 -3.968326 0.471704 0.000281 -0.000023 0.000708
13 H -3.539218 -4.228668 1.540258 -0.000590 0.000195 -0.000204
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 170.58 |
----------------------------------------
| WALL | 0.15 | 170.96 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -469.30120882 -2.8D-04 0.00366 0.00058 0.05575 0.28882 18181.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39314 -0.00071
2 Stretch 1 6 1.39284 -0.00070
3 Stretch 1 9 1.08136 0.00020
4 Stretch 2 3 1.38787 -0.00012
5 Stretch 2 10 1.08361 0.00005
6 Stretch 3 4 1.41632 0.00004
7 Stretch 3 11 1.08355 0.00007
8 Stretch 4 5 1.41641 0.00001
9 Stretch 4 7 1.32065 0.00366
10 Stretch 4 8 3.01625 0.00142
11 Stretch 5 6 1.38818 -0.00010
12 Stretch 5 12 1.08390 0.00011
13 Stretch 6 13 1.08362 0.00005
14 Stretch 7 8 2.03153 -0.00073
15 Bend 1 2 3 121.07883 0.00023
16 Bend 1 2 10 119.45371 -0.00042
17 Bend 1 6 5 121.04463 0.00024
18 Bend 1 6 13 119.47176 -0.00042
19 Bend 2 1 6 118.36265 -0.00000
20 Bend 2 1 9 120.82267 0.00000
21 Bend 2 3 4 121.65532 0.00018
22 Bend 2 3 11 120.41595 -0.00006
23 Bend 3 2 10 119.46539 0.00019
24 Bend 3 4 5 116.17149 -0.00081
25 Bend 3 4 7 121.88642 0.00041
26 Bend 3 4 8 118.17711 0.00026
27 Bend 4 3 11 117.89823 -0.00012
28 Bend 4 5 6 121.67967 0.00016
29 Bend 4 5 12 117.92917 -0.00012
30 Bend 4 7 8 126.96403 -0.00138
31 Bend 4 8 7 20.47772 0.00125
32 Bend 5 4 7 121.93783 0.00040
33 Bend 5 4 8 114.37441 0.00025
34 Bend 5 6 13 119.48205 0.00019
35 Bend 6 1 9 120.81133 -0.00000
36 Bend 6 5 12 120.35435 -0.00005
37 Bend 7 4 8 32.55825 0.00014
38 Torsion 1 2 3 4 -0.46960 -0.00014
39 Torsion 1 2 3 11 -178.41853 0.00004
40 Torsion 1 6 5 4 0.48351 0.00015
41 Torsion 1 6 5 12 178.23067 -0.00005
42 Torsion 2 1 6 5 -0.98507 -0.00011
43 Torsion 2 1 6 13 179.47216 0.00004
44 Torsion 2 3 4 5 -0.05344 0.00017
45 Torsion 2 3 4 7 179.20893 0.00008
46 Torsion 2 3 4 8 141.65978 -0.00019
47 Torsion 3 2 1 6 0.97854 0.00011
48 Torsion 3 2 1 9 -179.68221 0.00010
49 Torsion 3 4 5 6 0.04656 -0.00017
50 Torsion 3 4 5 12 -177.75319 0.00002
51 Torsion 3 4 7 8 -93.38454 0.00005
52 Torsion 3 4 8 7 105.93591 0.00039
53 Torsion 4 3 2 10 -179.94220 0.00002
54 Torsion 4 5 6 13 -179.97377 -0.00001
55 Torsion 5 4 3 11 177.94519 -0.00001
56 Torsion 5 4 7 8 85.83536 -0.00004
57 Torsion 5 4 8 7 -111.68900 -0.00035
58 Torsion 5 6 1 9 179.67560 -0.00010
59 Torsion 6 1 2 10 -179.54881 -0.00005
60 Torsion 6 5 4 7 -179.21540 -0.00009
61 Torsion 6 5 4 8 -143.11107 0.00015
62 Torsion 7 4 3 11 -2.79244 -0.00009
63 Torsion 7 4 5 12 2.98486 0.00010
64 Torsion 8 4 3 11 -40.34159 -0.00036
65 Torsion 8 4 5 12 39.08919 0.00034
66 Torsion 9 1 2 10 -0.20956 -0.00007
67 Torsion 9 1 6 13 0.13283 0.00006
68 Torsion 10 2 3 11 2.10887 0.00020
69 Torsion 12 5 6 13 -2.22661 -0.00020
Limiting step in negative mode 1 eval=-1.1D-03 grad=-8.9D-04 step= 9.0D-02
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.17033E-07
Largest S eigenvalue : 9.68933E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.17D-07 9.69D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 18133.3
Time prior to 1st pass: 18133.3
Grid integrated density: 60.000061128524
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3012743793 -8.08D+02 3.23D-04 3.19D-04 18199.0
Grid integrated density: 60.000061227464
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -469.3013214816 -4.71D-05 2.29D-05 1.00D-05 18264.7
Grid integrated density: 60.000061250087
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -469.3013203853 1.10D-06 1.13D-05 2.60D-05 18330.4
Grid integrated density: 60.000061253841
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -469.3013227759 -2.39D-06 4.53D-06 6.87D-07 18396.0
Grid integrated density: 60.000061252561
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -469.3013228339 -5.80D-08 1.74D-06 1.42D-07 18461.7
Total DFT energy = -469.301322833931
One electron energy = -1317.435566335199
Coulomb energy = 567.291929743670
Exchange-Corr. energy = -57.618346891055
Nuclear repulsion energy = 338.460660648652
Numeric. integr. density = 60.000061252561
Total iterative time = 328.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248221D+00
MO Center= 2.7D+00, 5.8D-02, -2.1D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658612 8 Na s 207 0.455439 8 Na s
205 -0.276347 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185361D+00
MO Center= 2.7D+00, 5.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.575805 8 Na px 210 0.429932 8 Na px
215 0.260773 8 Na pz 212 0.194629 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185004D+00
MO Center= 2.7D+00, 5.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.632117 8 Na py 211 0.471902 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182490D+00
MO Center= 2.7D+00, 5.9D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.573742 8 Na pz 212 0.429899 8 Na pz
213 -0.260840 8 Na px 210 -0.195513 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.378267D-01
MO Center= 1.5D+00, 9.5D-02, -9.2D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.470637 7 O s 184 0.373163 7 O s
93 0.191144 4 C s 97 0.169286 4 C s
176 -0.162810 7 O s
Vector 14 Occ=2.000000D+00 E=-8.012485D-01
MO Center= -9.9D-01, -4.8D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235651 2 C s 151 0.236145 6 C s
6 0.232835 1 C s 64 0.177968 3 C s
122 0.178617 5 C s
Vector 15 Occ=2.000000D+00 E=-7.048937D-01
MO Center= -8.1D-01, -3.5D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255509 2 C s 151 -0.254938 6 C s
64 0.245811 3 C s 122 -0.245662 5 C s
Vector 16 Occ=2.000000D+00 E=-6.790490D-01
MO Center= -7.8D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292605 1 C s 93 -0.233962 4 C s
64 -0.186415 3 C s 122 -0.186398 5 C s
180 0.164073 7 O s 184 0.150124 7 O s
Vector 17 Occ=2.000000D+00 E=-5.657523D-01
MO Center= -7.0D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205958 2 C s 151 -0.205625 6 C s
64 -0.201941 3 C s 122 0.202030 5 C s
Vector 18 Occ=2.000000D+00 E=-5.446704D-01
MO Center= -7.8D-01, -3.4D-02, 5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247322 4 C s 6 0.213959 1 C s
Vector 19 Occ=2.000000D+00 E=-4.704106D-01
MO Center= -1.0D+00, -5.4D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.160609 1 C px
Vector 20 Occ=2.000000D+00 E=-4.190056D-01
MO Center= -6.5D-01, -9.9D-03, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184528 4 C py 8 0.168948 1 C py
152 0.162422 6 C px 36 -0.159403 2 C px
65 0.152641 3 C px
Vector 21 Occ=2.000000D+00 E=-4.175983D-01
MO Center= -4.0D-01, -3.0D-02, 4.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.177518 4 C s
Vector 22 Occ=2.000000D+00 E=-3.803822D-01
MO Center= -8.6D-01, -3.7D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153484 6 C py
Vector 23 Occ=2.000000D+00 E=-3.791886D-01
MO Center= 1.7D-01, 1.9D-02, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.218431 7 O px 94 0.206692 4 C px
185 -0.187291 7 O px 7 0.154307 1 C px
177 -0.153332 7 O px
Vector 24 Occ=2.000000D+00 E=-3.515679D-01
MO Center= 2.6D-01, 2.5D-02, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210237 4 C pz 183 0.178836 7 O pz
187 0.165484 7 O pz 101 0.158554 4 C s
Vector 25 Occ=2.000000D+00 E=-3.221345D-01
MO Center= -9.9D-01, -4.0D-02, 5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172322 1 C px 152 -0.155001 6 C px
36 -0.153965 2 C px 65 0.151799 3 C px
123 0.151107 5 C px
Vector 26 Occ=2.000000D+00 E=-3.114692D-01
MO Center= -6.4D-01, -1.7D-02, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180167 1 C py 37 -0.154468 2 C py
Vector 27 Occ=2.000000D+00 E=-2.837088D-01
MO Center= -3.2D-01, -8.5D-03, 3.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.226140 7 O pz 187 0.214911 7 O pz
9 -0.185425 1 C pz 179 0.156404 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.165268D-01
MO Center= -7.6D-01, -3.1D-02, 5.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.195009 2 C pz 154 -0.194477 6 C pz
67 0.187197 3 C pz 125 -0.187174 5 C pz
129 -0.164151 5 C pz 42 0.163127 2 C pz
71 0.162704 3 C pz 158 -0.162695 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.136449D-01
MO Center= 1.4D+00, 9.2D-02, -8.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.382838 7 O py 182 0.375406 7 O py
178 0.263210 7 O py 99 -0.210726 4 C py
130 0.181612 5 C s 72 -0.172004 3 C s
Vector 30 Occ=2.000000D+00 E=-1.647814D-01
MO Center= -5.7D-02, 8.1D-03, 3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.305573 4 C s 187 0.232362 7 O pz
183 0.229181 7 O pz 9 0.196849 1 C pz
13 0.190756 1 C pz 179 0.158720 7 O pz
208 -0.159056 8 Na s 67 -0.157342 3 C pz
125 -0.157010 5 C pz 71 -0.151582 3 C pz
Vector 31 Occ=0.000000D+00 E=-7.913708D-02
MO Center= 3.1D+00, 3.6D-02, -2.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.980420 8 Na s 101 -0.615910 4 C s
14 -0.315086 1 C s 43 0.308686 2 C s
159 0.299557 6 C s 209 0.300219 8 Na s
207 -0.202862 8 Na s 188 -0.199931 7 O s
221 -0.180674 8 Na pz 102 0.161565 4 C px
Vector 32 Occ=0.000000D+00 E=-1.019335D-02
MO Center= 2.9D+00, 9.5D-03, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.266904 2 C s 159 -1.230066 6 C s
72 1.204567 3 C s 130 -1.095140 5 C s
16 -0.814724 1 C py 274 0.804635 12 H s
264 -0.797179 11 H s 103 -0.786764 4 C py
45 -0.727497 2 C py 74 0.717335 3 C py
Vector 33 Occ=0.000000D+00 E=-7.364479D-03
MO Center= 2.8D+00, 4.5D-02, -2.5D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.901409 1 C s 226 0.459097 8 Na px
72 -0.454161 3 C s 130 -0.445714 5 C s
219 0.388723 8 Na px 222 0.378360 8 Na px
102 -0.370095 4 C px 131 0.283099 5 C px
73 0.258498 3 C px 45 0.203933 2 C py
Vector 34 Occ=0.000000D+00 E=-8.952388D-04
MO Center= 4.2D+00, -4.7D-02, -5.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.431179 1 C s 225 -1.014055 8 Na s
209 0.990881 8 Na s 102 -0.887575 4 C px
72 -0.730480 3 C s 228 0.686783 8 Na pz
208 0.679453 8 Na s 130 -0.604854 5 C s
161 -0.456800 6 C py 45 0.433560 2 C py
Vector 35 Occ=0.000000D+00 E= 5.872447D-03
MO Center= 9.7D-01, 1.0D-01, 4.8D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.127956 1 C s 102 -1.323052 4 C px
72 -1.283841 3 C s 130 -1.252084 5 C s
225 1.068164 8 Na s 15 0.804319 1 C px
73 0.744477 3 C px 159 -0.710180 6 C s
131 0.696380 5 C px 244 0.600545 9 H s
Vector 36 Occ=0.000000D+00 E= 1.593698D-02
MO Center= 2.1D+00, 1.0D-01, -1.7D+00, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.855508 3 C s 130 -1.836381 5 C s
227 -1.542523 8 Na py 223 1.210497 8 Na py
43 -1.069329 2 C s 159 1.024787 6 C s
73 -0.831321 3 C px 44 -0.797329 2 C px
131 0.797638 5 C px 160 0.766577 6 C px
Vector 37 Occ=0.000000D+00 E= 1.729812D-02
MO Center= 2.8D+00, 3.7D-02, -1.7D+00, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.539891 8 Na px 222 1.503014 8 Na px
101 -0.897802 4 C s 73 0.480631 3 C px
244 0.480648 9 H s 43 0.471450 2 C s
228 -0.417419 8 Na pz 209 -0.397569 8 Na s
159 0.377831 6 C s 131 0.345042 5 C px
Vector 38 Occ=0.000000D+00 E= 2.427974D-02
MO Center= 1.4D+00, 1.6D-02, -1.8D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.420936 1 C s 102 -2.543250 4 C px
72 -2.117657 3 C s 130 -2.108111 5 C s
224 2.047570 8 Na pz 45 1.517785 2 C py
161 -1.404817 6 C py 228 -1.387041 8 Na pz
73 1.270116 3 C px 131 1.246717 5 C px
Vector 39 Occ=0.000000D+00 E= 2.571321D-02
MO Center= -3.0D-01, -1.9D-02, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.771652 8 Na py 159 -0.667822 6 C s
133 -0.611980 5 C pz 227 -0.592358 8 Na py
264 -0.569383 11 H s 75 0.540601 3 C pz
43 0.525401 2 C s 162 0.498268 6 C pz
46 -0.476146 2 C pz 130 -0.466375 5 C s
Vector 40 Occ=0.000000D+00 E= 3.367633D-02
MO Center= -5.3D-01, -3.1D-01, -3.8D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.816038 13 H s 130 -3.477486 5 C s
72 3.419331 3 C s 254 -3.307318 10 H s
159 -3.133103 6 C s 44 -2.883917 2 C px
160 2.619183 6 C px 264 -2.627284 11 H s
274 2.600772 12 H s 16 -2.557423 1 C py
Vector 41 Occ=0.000000D+00 E= 3.466267D-02
MO Center= -1.2D-01, 1.2D-01, -4.2D-01, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.666037 4 C s 43 4.259011 2 C s
244 -3.946810 9 H s 159 3.366871 6 C s
15 -3.119038 1 C px 254 -2.145971 10 H s
132 2.067741 5 C py 74 -1.628974 3 C py
274 1.556041 12 H s 284 -1.383579 13 H s
Vector 42 Occ=0.000000D+00 E= 4.478354D-02
MO Center= -5.8D-01, 6.4D-03, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.097317 4 C s 15 4.047392 1 C px
14 3.943601 1 C s 159 -3.754388 6 C s
43 -3.650800 2 C s 244 3.491742 9 H s
274 -3.359406 12 H s 264 -3.314330 11 H s
74 2.633016 3 C py 132 -2.623546 5 C py
Vector 43 Occ=0.000000D+00 E= 4.610829D-02
MO Center= -8.4D-02, 1.4D-02, 7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.593517 4 C s 14 5.357662 1 C s
15 3.952708 1 C px 274 -3.804292 12 H s
264 -3.495106 11 H s 244 2.821888 9 H s
102 -2.664138 4 C px 132 -2.435928 5 C py
74 2.377652 3 C py 43 -2.090098 2 C s
Vector 44 Occ=0.000000D+00 E= 5.687399D-02
MO Center= -3.3D-01, -2.6D-03, 3.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.107741 2 C s 159 -11.096199 6 C s
274 7.720461 12 H s 264 -7.545770 11 H s
131 -7.142448 5 C px 73 6.697621 3 C px
72 -5.963709 3 C s 130 5.688194 5 C s
284 -5.541285 13 H s 74 5.333572 3 C py
Vector 45 Occ=0.000000D+00 E= 6.281123D-02
MO Center= 1.4D+00, 9.5D-02, -1.6D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.355592 9 H s 254 -3.724067 10 H s
15 3.485755 1 C px 284 -3.289809 13 H s
209 2.552884 8 Na s 45 2.428880 2 C py
264 2.277313 11 H s 130 -2.256485 5 C s
161 -2.183273 6 C py 72 -2.118999 3 C s
Vector 46 Occ=0.000000D+00 E= 7.391946D-02
MO Center= -2.6D-01, -1.0D-01, -5.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.144384 10 H s 284 -4.077933 13 H s
244 3.935601 9 H s 274 3.890613 12 H s
264 3.704021 11 H s 209 -3.042888 8 Na s
45 2.798760 2 C py 161 -2.708724 6 C py
15 2.491678 1 C px 132 2.480999 5 C py
Vector 47 Occ=0.000000D+00 E= 7.832155D-02
MO Center= 2.8D+00, 9.0D-02, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.673953 8 Na py 43 -2.260873 2 C s
220 -1.540338 8 Na py 227 -1.311795 8 Na py
159 1.197933 6 C s 264 -1.110099 11 H s
101 0.973440 4 C s 72 0.903819 3 C s
130 -0.857074 5 C s 74 0.827719 3 C py
Vector 48 Occ=0.000000D+00 E= 7.956265D-02
MO Center= 2.4D+00, 9.7D-03, -2.2D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.600634 4 C s 14 4.917464 1 C s
72 -3.151835 3 C s 130 -2.899487 5 C s
159 -2.824846 6 C s 15 2.536035 1 C px
222 -2.506921 8 Na px 244 2.382262 9 H s
43 -2.282044 2 C s 284 -2.008662 13 H s
Vector 49 Occ=0.000000D+00 E= 9.167562D-02
MO Center= 5.7D-01, 7.4D-03, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.174683 1 C s 72 -7.468947 3 C s
130 -6.504572 5 C s 102 -6.320515 4 C px
45 3.580501 2 C py 73 3.309094 3 C px
161 -3.173805 6 C py 131 3.119421 5 C px
15 3.029407 1 C px 104 2.862563 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.840623D-02
MO Center= 1.3D+00, 4.3D-02, -9.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.740019 4 C s 14 6.237781 1 C s
159 -4.625159 6 C s 43 -4.095413 2 C s
130 -2.870234 5 C s 15 2.552679 1 C px
72 -2.135398 3 C s 208 -2.134348 8 Na s
221 -1.996601 8 Na pz 284 -1.922358 13 H s
Vector 51 Occ=0.000000D+00 E= 1.038681D-01
MO Center= 3.9D-01, 5.2D-02, -1.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.474333 8 Na s 101 2.704684 4 C s
159 -2.550270 6 C s 14 -2.418133 1 C s
43 -2.156648 2 C s 274 -1.831617 12 H s
264 -1.720956 11 H s 284 1.638415 13 H s
254 1.629595 10 H s 224 1.403146 8 Na pz
Vector 52 Occ=0.000000D+00 E= 1.047171D-01
MO Center= -3.6D-01, -9.2D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.798549 5 C s 43 4.667339 2 C s
159 -4.547781 6 C s 72 4.432166 3 C s
16 -3.387226 1 C py 45 -2.298489 2 C py
161 -2.229954 6 C py 103 -2.198596 4 C py
160 1.883431 6 C px 132 1.734946 5 C py
Vector 53 Occ=0.000000D+00 E= 1.167753D-01
MO Center= 2.7D-01, -2.8D-04, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.114667 1 C s 101 15.477716 4 C s
72 -10.582856 3 C s 130 -9.907055 5 C s
102 -9.405222 4 C px 159 -6.900762 6 C s
15 6.475271 1 C px 43 -6.489040 2 C s
45 5.288041 2 C py 161 -5.007797 6 C py
Vector 54 Occ=0.000000D+00 E= 1.285449D-01
MO Center= -1.2D+00, 1.3D-02, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.302018 6 C s 43 -6.265781 2 C s
103 4.164493 4 C py 160 3.290925 6 C px
44 -3.233448 2 C px 284 3.056615 13 H s
72 3.010669 3 C s 161 2.816416 6 C py
254 -2.545506 10 H s 101 -2.178908 4 C s
Vector 55 Occ=0.000000D+00 E= 1.368454D-01
MO Center= -1.9D+00, -1.4D-01, 6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.039037 4 C s 43 -20.257639 2 C s
159 -20.325109 6 C s 15 10.677104 1 C px
244 9.068830 9 H s 132 -8.192608 5 C py
14 7.865642 1 C s 74 7.354289 3 C py
73 -6.749338 3 C px 131 -5.833229 5 C px
Vector 56 Occ=0.000000D+00 E= 1.443204D-01
MO Center= -1.1D+00, -4.1D-02, 5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -25.344176 5 C s 72 23.831962 3 C s
44 -14.093729 2 C px 160 13.945616 6 C px
16 -11.332938 1 C py 254 -6.764722 10 H s
73 -6.624276 3 C px 43 -6.556519 2 C s
131 6.533114 5 C px 284 6.411281 13 H s
Vector 57 Occ=0.000000D+00 E= 1.469403D-01
MO Center= -7.0D-01, -3.5D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.353458 5 C s 161 7.808083 6 C py
72 -6.695587 3 C s 45 6.312970 2 C py
43 6.089497 2 C s 284 5.631921 13 H s
159 -5.512448 6 C s 254 -4.411515 10 H s
131 -4.167754 5 C px 73 4.000382 3 C px
Vector 58 Occ=0.000000D+00 E= 1.480898D-01
MO Center= -1.4D+00, 1.2D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.748728 1 C px 244 5.688259 9 H s
254 3.848834 10 H s 131 3.743241 5 C px
101 -3.630124 4 C s 73 3.231341 3 C px
274 -3.186842 12 H s 264 -3.027167 11 H s
74 2.944925 3 C py 45 -2.923228 2 C py
Vector 59 Occ=0.000000D+00 E= 1.542759D-01
MO Center= -5.2D-01, -2.3D-01, 3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.605321 1 C s 101 19.940286 4 C s
130 -12.996259 5 C s 15 11.671396 1 C px
43 -10.510456 2 C s 72 -8.188723 3 C s
274 -8.066541 12 H s 131 7.853837 5 C px
45 7.730068 2 C py 102 -7.303923 4 C px
Vector 60 Occ=0.000000D+00 E= 1.551477D-01
MO Center= -8.8D-02, 7.8D-02, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.251353 1 C s 130 -8.874972 5 C s
101 8.251158 4 C s 72 -8.065275 3 C s
43 -6.833953 2 C s 159 -3.667544 6 C s
102 -3.563360 4 C px 15 3.207841 1 C px
45 3.019809 2 C py 75 2.675585 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.574504D-01
MO Center= 3.9D-01, 1.4D-01, -7.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -45.621159 6 C s 43 44.419714 2 C s
72 -29.690817 3 C s 130 27.385690 5 C s
131 -23.051679 5 C px 73 22.748245 3 C px
44 15.875820 2 C px 160 -14.786415 6 C px
103 -13.272923 4 C py 264 -11.895262 11 H s
Vector 62 Occ=0.000000D+00 E= 1.641507D-01
MO Center= -4.8D-01, -3.3D-02, 7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.970970 6 C s 43 11.988456 2 C s
72 -7.508734 3 C s 130 7.353624 5 C s
44 5.092127 2 C px 160 -4.930096 6 C px
131 -3.817087 5 C px 73 3.086884 3 C px
132 -3.076860 5 C py 74 -2.852559 3 C py
Vector 63 Occ=0.000000D+00 E= 1.649813D-01
MO Center= -1.1D+00, 7.3D-02, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.706673 1 C s 72 -7.774039 3 C s
15 7.348215 1 C px 73 5.968043 3 C px
46 -4.366798 2 C pz 43 3.679605 2 C s
159 -3.546569 6 C s 162 -3.518408 6 C pz
104 -3.426751 4 C pz 244 3.427675 9 H s
Vector 64 Occ=0.000000D+00 E= 1.707166D-01
MO Center= 3.9D-01, 5.3D-02, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.219677 1 C s 130 -7.045427 5 C s
72 -6.528520 3 C s 160 4.464690 6 C px
44 4.147567 2 C px 101 -4.034058 4 C s
104 3.792028 4 C pz 102 3.398132 4 C px
75 -2.263431 3 C pz 159 2.058582 6 C s
Vector 65 Occ=0.000000D+00 E= 1.801868D-01
MO Center= -2.1D-01, 2.3D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.141338 2 C py 74 -9.991261 3 C py
72 -8.840046 3 C s 103 7.669041 4 C py
132 -7.450058 5 C py 264 7.023581 11 H s
161 6.788791 6 C py 159 6.498639 6 C s
274 -5.588117 12 H s 43 -5.327181 2 C s
Vector 66 Occ=0.000000D+00 E= 1.821728D-01
MO Center= 2.2D-01, -2.0D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.242250 1 C s 101 -11.178485 4 C s
130 -9.003036 5 C s 161 -7.914550 6 C py
132 7.305882 5 C py 72 -6.766481 3 C s
159 5.835613 6 C s 102 -5.716126 4 C px
45 5.433334 2 C py 73 5.109582 3 C px
Vector 67 Occ=0.000000D+00 E= 1.915559D-01
MO Center= -1.2D+00, -6.8D-04, 8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.181327 4 C s 15 9.659305 1 C px
244 8.411929 9 H s 254 -8.194434 10 H s
284 -7.936522 13 H s 161 -6.814139 6 C py
44 -6.655604 2 C px 264 6.322012 11 H s
274 6.250989 12 H s 130 -6.175878 5 C s
Vector 68 Occ=0.000000D+00 E= 1.947975D-01
MO Center= -9.0D-02, -9.9D-02, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.138726 5 C s 72 -19.077838 3 C s
16 18.188274 1 C py 160 -17.904340 6 C px
44 10.998055 2 C px 14 -10.651863 1 C s
131 -8.335499 5 C px 74 4.538123 3 C py
73 3.449502 3 C px 162 3.381762 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.989594D-01
MO Center= -2.0D-01, -3.6D-02, -8.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.938086 1 C s 72 -28.898775 3 C s
44 17.642473 2 C px 130 -17.324955 5 C s
101 -13.918865 4 C s 73 12.000209 3 C px
160 12.016351 6 C px 159 11.614222 6 C s
45 10.908317 2 C py 131 9.830443 5 C px
Vector 70 Occ=0.000000D+00 E= 2.243218D-01
MO Center= -1.0D+00, -5.1D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.855897 2 C s 159 -65.505869 6 C s
16 -35.145008 1 C py 103 -23.994652 4 C py
130 -23.000525 5 C s 72 19.864415 3 C s
160 16.483355 6 C px 161 -15.989600 6 C py
45 -15.312771 2 C py 73 14.099222 3 C px
Vector 71 Occ=0.000000D+00 E= 2.282905D-01
MO Center= -4.7D-01, -3.2D-02, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 48.907024 4 C s 14 34.921032 1 C s
159 -33.826304 6 C s 130 -18.599586 5 C s
43 -14.075092 2 C s 72 -13.974518 3 C s
15 9.482615 1 C px 132 -7.408519 5 C py
102 -7.280107 4 C px 74 7.033589 3 C py
Vector 72 Occ=0.000000D+00 E= 2.332378D-01
MO Center= -3.8D-01, -4.4D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.267364 1 C s 101 46.588774 4 C s
72 -29.081404 3 C s 43 -23.672108 2 C s
159 -23.156640 6 C s 130 -22.251030 5 C s
15 12.916971 1 C px 102 -11.616548 4 C px
45 8.172989 2 C py 132 -6.725632 5 C py
Vector 73 Occ=0.000000D+00 E= 2.425018D-01
MO Center= 2.9D-01, 2.3D-02, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.096463 1 C s 72 -33.017412 3 C s
101 -33.001493 4 C s 130 -24.389027 5 C s
159 18.463748 6 C s 73 17.416251 3 C px
44 17.161277 2 C px 131 16.643894 5 C px
160 14.228890 6 C px 45 13.461747 2 C py
Vector 74 Occ=0.000000D+00 E= 2.539361D-01
MO Center= -3.5D-01, -5.0D-02, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -81.260611 5 C s 72 77.848876 3 C s
160 38.923568 6 C px 43 -36.820706 2 C s
44 -36.931754 2 C px 159 36.808814 6 C s
16 -35.021533 1 C py 131 28.355893 5 C px
73 -26.899460 3 C px 45 -9.981007 2 C py
Vector 75 Occ=0.000000D+00 E= 2.596354D-01
MO Center= 5.5D-01, 8.4D-02, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 44.559170 4 C s 159 -28.894337 6 C s
43 -23.835869 2 C s 14 -22.121088 1 C s
73 -18.401994 3 C px 131 -17.057478 5 C px
72 11.992182 3 C s 44 -11.493798 2 C px
45 -9.848769 2 C py 160 -7.936238 6 C px
Vector 76 Occ=0.000000D+00 E= 2.730427D-01
MO Center= 1.7D+00, 1.4D-01, -1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.416765 5 C s 101 -26.374054 4 C s
14 -18.959992 1 C s 72 -18.414481 3 C s
44 14.223824 2 C px 16 13.287315 1 C py
43 12.679221 2 C s 159 10.984366 6 C s
160 -10.075169 6 C px 161 8.357835 6 C py
Vector 77 Occ=0.000000D+00 E= 2.757561D-01
MO Center= 1.8D+00, -1.4D-01, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.232328 3 C s 130 -30.035466 5 C s
101 -22.695017 4 C s 160 18.973793 6 C px
16 -17.107744 1 C py 159 12.869133 6 C s
44 -11.540088 2 C px 131 11.018033 5 C px
45 -8.855039 2 C py 43 8.637447 2 C s
Vector 78 Occ=0.000000D+00 E= 2.847054D-01
MO Center= 1.3D+00, -1.6D-02, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 63.766144 4 C s 159 -32.920934 6 C s
43 -30.735375 2 C s 14 21.757256 1 C s
102 -15.610279 4 C px 72 -14.435560 3 C s
132 -13.259095 5 C py 15 13.065611 1 C px
160 -12.015258 6 C px 74 11.432411 3 C py
Vector 79 Occ=0.000000D+00 E= 3.066714D-01
MO Center= -5.0D-01, -1.0D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.322938 6 C s 43 -27.509230 2 C s
16 15.767150 1 C py 131 12.438797 5 C px
44 9.944401 2 C px 72 -9.937517 3 C s
73 -8.575804 3 C px 74 -7.807966 3 C py
103 7.798197 4 C py 264 7.316229 11 H s
Vector 80 Occ=0.000000D+00 E= 3.090882D-01
MO Center= 3.4D-01, 7.9D-04, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.919948 4 C s 159 -10.251858 6 C s
97 -9.751921 4 C s 131 -8.250816 5 C px
15 6.091603 1 C px 73 -5.733904 3 C px
43 -5.641213 2 C s 244 5.356410 9 H s
160 -5.186912 6 C px 44 -4.603166 2 C px
Vector 81 Occ=0.000000D+00 E= 3.104137D-01
MO Center= -7.2D-01, 3.2D-02, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.903705 1 C s 72 -19.016767 3 C s
130 -18.041315 5 C s 43 13.435226 2 C s
45 13.394567 2 C py 101 -12.578613 4 C s
73 12.315205 3 C px 160 11.618124 6 C px
161 -11.112443 6 C py 132 10.893643 5 C py
Vector 82 Occ=0.000000D+00 E= 3.227743D-01
MO Center= -2.9D-01, -5.8D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.442099 6 C py 132 -7.918933 5 C py
74 7.427354 3 C py 45 -6.663746 2 C py
274 -6.586055 12 H s 264 -6.264132 11 H s
284 6.146223 13 H s 130 5.723676 5 C s
254 5.523786 10 H s 15 -4.617966 1 C px
Vector 83 Occ=0.000000D+00 E= 3.317011D-01
MO Center= -1.5D+00, -5.9D-02, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -48.428362 5 C s 72 47.419977 3 C s
159 41.712457 6 C s 43 -41.476919 2 C s
44 -28.864790 2 C px 160 27.825030 6 C px
131 24.933288 5 C px 73 -23.833435 3 C px
16 -18.554922 1 C py 103 13.214461 4 C py
Vector 84 Occ=0.000000D+00 E= 3.355083D-01
MO Center= 3.8D-01, -3.6D-02, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.071616 1 C s 101 29.023510 4 C s
130 -25.021469 5 C s 72 -24.460825 3 C s
15 17.820946 1 C px 102 -13.678276 4 C px
161 -13.002295 6 C py 45 12.706946 2 C py
159 -12.442189 6 C s 43 -11.895939 2 C s
Vector 85 Occ=0.000000D+00 E= 3.453486D-01
MO Center= 7.2D-01, 1.1D-01, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.473743 1 C px 244 5.142188 9 H s
160 -4.344234 6 C px 72 -3.588948 3 C s
243 3.299257 9 H s 73 3.154182 3 C px
208 2.893263 8 Na s 17 -2.639478 1 C pz
130 2.508517 5 C s 191 2.311637 7 O pz
Vector 86 Occ=0.000000D+00 E= 3.504524D-01
MO Center= 1.6D+00, 5.1D-02, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.216938 5 C s 72 -19.002800 3 C s
159 18.446310 6 C s 43 -17.237010 2 C s
16 15.307480 1 C py 103 11.757909 4 C py
160 -9.536655 6 C px 45 9.394949 2 C py
161 9.213969 6 C py 44 8.407531 2 C px
Vector 87 Occ=0.000000D+00 E= 3.776932D-01
MO Center= 9.8D-02, 1.1D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.543023 1 C s 101 36.175869 4 C s
15 19.121921 1 C px 130 -18.609121 5 C s
72 -18.223723 3 C s 43 -17.028367 2 C s
159 -15.591472 6 C s 244 8.957193 9 H s
132 -7.279580 5 C py 188 -7.305730 7 O s
Vector 88 Occ=0.000000D+00 E= 3.815108D-01
MO Center= -4.9D-01, 2.8D-02, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.282546 3 C s 159 23.033775 6 C s
130 -22.121463 5 C s 43 -21.435296 2 C s
73 -17.611727 3 C px 131 15.170002 5 C px
44 -14.464360 2 C px 74 -12.425786 3 C py
16 -12.067382 1 C py 160 11.837931 6 C px
Vector 89 Occ=0.000000D+00 E= 3.825500D-01
MO Center= 1.8D+00, 3.6D-02, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.228188 5 C s 14 12.914887 1 C s
131 11.565525 5 C px 159 10.370609 6 C s
160 8.248246 6 C px 43 -7.037184 2 C s
274 -6.196941 12 H s 132 -4.132842 5 C py
103 4.029213 4 C py 208 3.699855 8 Na s
Vector 90 Occ=0.000000D+00 E= 4.124074D-01
MO Center= -8.0D-02, -4.9D-02, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.811271 6 C s 43 -10.784642 2 C s
161 9.109631 6 C py 45 8.402943 2 C py
103 5.069043 4 C py 68 4.893007 3 C s
126 -4.672255 5 C s 284 4.683000 13 H s
130 4.286437 5 C s 254 -4.300236 10 H s
Vector 91 Occ=0.000000D+00 E= 4.140885D-01
MO Center= 1.1D+00, 1.0D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 40.486208 4 C s 14 18.797162 1 C s
43 -16.742800 2 C s 159 -16.105044 6 C s
188 -9.832814 7 O s 72 -7.888564 3 C s
131 -5.584351 5 C px 130 -5.532396 5 C s
45 5.496531 2 C py 73 -5.071933 3 C px
Vector 92 Occ=0.000000D+00 E= 4.414197D-01
MO Center= -6.5D-01, -6.7D-03, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.497404 3 C s 130 -9.426109 5 C s
101 -7.343275 4 C s 159 7.142975 6 C s
160 5.875014 6 C px 10 -5.100415 1 C s
16 -4.931701 1 C py 131 4.483421 5 C px
39 -3.890788 2 C s 73 -3.355610 3 C px
Vector 93 Occ=0.000000D+00 E= 4.416334D-01
MO Center= 1.3D+00, 3.2D-02, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.222346 5 C s 72 28.472148 3 C s
16 -13.054875 1 C py 44 -12.797956 2 C px
160 12.075841 6 C px 73 -11.285845 3 C px
131 10.596981 5 C px 43 -10.186918 2 C s
45 -7.068581 2 C py 159 6.467215 6 C s
Vector 94 Occ=0.000000D+00 E= 4.518834D-01
MO Center= -1.2D-01, 1.3D-02, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.501489 4 C s 14 31.854888 1 C s
159 -16.139136 6 C s 43 -15.371007 2 C s
102 -15.375854 4 C px 72 -13.371735 3 C s
130 -12.003558 5 C s 15 11.241675 1 C px
161 -9.078927 6 C py 45 8.839499 2 C py
Vector 95 Occ=0.000000D+00 E= 4.788351D-01
MO Center= -3.6D-01, -4.9D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.219146 5 C s 68 7.330874 3 C s
159 6.482991 6 C s 14 -5.941880 1 C s
155 -5.683433 6 C s 102 4.230492 4 C px
72 -3.377751 3 C s 16 3.225911 1 C py
160 -3.214804 6 C px 101 -3.101136 4 C s
Vector 96 Occ=0.000000D+00 E= 4.797892D-01
MO Center= 1.5D-01, 3.6D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.209656 1 C s 72 -8.382575 3 C s
101 7.903877 4 C s 43 -7.293371 2 C s
102 -7.218151 4 C px 126 -7.214950 5 C s
39 4.880026 2 C s 45 3.575166 2 C py
73 3.396585 3 C px 131 2.887333 5 C px
Vector 97 Occ=0.000000D+00 E= 5.057963D-01
MO Center= 7.2D-03, 6.7D-03, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.968512 1 C s 101 -12.781786 4 C s
97 11.823929 4 C s 130 -10.659983 5 C s
131 9.693393 5 C px 159 9.303149 6 C s
73 8.162085 3 C px 43 8.070792 2 C s
160 7.813440 6 C px 72 -5.627610 3 C s
center of mass
--------------
x = 0.43597725 y = 0.00811051 z = -0.15643540
moments of inertia (a.u.)
------------------
749.091731849050 -31.683338971913 646.744536245809
-31.683338971913 1663.466207065400 19.989906700813
646.744536245809 19.989906700813 1542.918582511657
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.267398 -7.271356 -7.271356 16.810110
1 0 1 0 -0.024212 -0.074545 -0.074545 0.124877
1 0 0 1 -3.124369 0.509145 0.509145 -4.142659
2 2 0 0 -22.853412 -334.438091 -334.438091 646.022770
2 1 1 0 -0.202434 -7.939967 -7.939967 15.677500
2 1 0 1 -16.456149 156.508483 156.508483 -329.473116
2 0 2 0 -34.052097 -111.810046 -111.810046 189.567996
2 0 1 1 -0.303764 5.084053 5.084053 -10.471871
2 0 0 2 -23.754513 -119.967707 -119.967707 216.180901
Line search:
step= 1.00 grad=-1.5D-04 hess= 3.1D-05 energy= -469.301323 mode=downhill
new step= 2.32 predicted energy= -469.301378
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.16923509 -0.11405947 0.85735630
2 C 6.0000 -1.54877857 1.12275795 0.68784859
3 C 6.0000 -0.20374505 1.20874298 0.35278964
4 C 6.0000 0.58448226 0.04786552 0.16080067
5 C 6.0000 -0.06374456 -1.19752336 0.35048609
6 C 6.0000 -1.40954452 -1.27016551 0.68612824
7 O 8.0000 1.84943933 0.11929357 -0.18243974
8 Na 11.0000 2.67841590 0.05600220 -2.03873536
9 H 1.0000 -3.21775886 -0.17528103 1.11199113
10 H 1.0000 -2.11728552 2.03567721 0.81938468
11 H 1.0000 0.27265070 2.17375869 0.23048688
12 H 1.0000 0.52232596 -2.10068356 0.22968626
13 H 1.0000 -1.86739765 -2.24335035 0.81711547
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 338.3696063761
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
16.9834040550 0.0873096805 -3.9769006322
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.08721E-07
Largest S eigenvalue : 9.41300E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.09D-07 9.41D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 18465.6
Time prior to 1st pass: 18465.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3012948642 -8.08D+02 4.23D-04 5.59D-04 18531.6
d= 0,ls=0.0,diis 2 -469.3013771539 -8.23D-05 3.12D-05 1.79D-05 18597.5
d= 0,ls=0.0,diis 3 -469.3013749929 2.16D-06 1.44D-05 4.70D-05 18663.4
d= 0,ls=0.0,diis 4 -469.3013795349 -4.54D-06 5.43D-06 9.31D-07 18729.3
d= 0,ls=0.0,diis 5 -469.3013796137 -7.88D-08 2.21D-06 2.20D-07 18795.2
Total DFT energy = -469.301379613673
One electron energy = -1317.261712055029
Coulomb energy = 567.210742623786
Exchange-Corr. energy = -57.620016558579
Nuclear repulsion energy = 338.369606376149
Numeric. integr. density = 60.000058805644
Total iterative time = 329.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248683D+00
MO Center= 2.7D+00, 5.6D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658619 8 Na s 207 0.455435 8 Na s
205 -0.276349 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185821D+00
MO Center= 2.7D+00, 5.6D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.570600 8 Na px 210 0.426051 8 Na px
215 0.271951 8 Na pz 212 0.202986 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185469D+00
MO Center= 2.7D+00, 5.6D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.632104 8 Na py 211 0.471899 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182939D+00
MO Center= 2.7D+00, 5.6D-02, -2.0D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.568551 8 Na pz 212 0.426012 8 Na pz
213 -0.272052 8 Na px 210 -0.203907 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.397150D-01
MO Center= 1.4D+00, 9.5D-02, -9.6D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.470798 7 O s 184 0.372476 7 O s
93 0.191469 4 C s 97 0.167266 4 C s
176 -0.162850 7 O s
Vector 14 Occ=2.000000D+00 E=-8.004734D-01
MO Center= -9.9D-01, -4.7D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235685 2 C s 151 0.236079 6 C s
6 0.232875 1 C s 64 0.178155 3 C s
122 0.178725 5 C s
Vector 15 Occ=2.000000D+00 E=-7.044854D-01
MO Center= -8.1D-01, -3.4D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255093 2 C s 151 -0.254895 6 C s
64 0.246086 3 C s 122 -0.245576 5 C s
Vector 16 Occ=2.000000D+00 E=-6.781015D-01
MO Center= -7.8D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292945 1 C s 93 -0.233368 4 C s
64 -0.186387 3 C s 122 -0.186754 5 C s
180 0.163810 7 O s
Vector 17 Occ=2.000000D+00 E=-5.653568D-01
MO Center= -7.0D-01, -2.9D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206398 2 C s 151 -0.205827 6 C s
64 -0.201447 3 C s 122 0.201817 5 C s
Vector 18 Occ=2.000000D+00 E=-5.442162D-01
MO Center= -7.8D-01, -3.4D-02, 5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246923 4 C s 6 0.213771 1 C s
Vector 19 Occ=2.000000D+00 E=-4.698248D-01
MO Center= -1.0D+00, -5.3D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.160328 1 C px
Vector 20 Occ=2.000000D+00 E=-4.185956D-01
MO Center= -6.5D-01, 8.3D-04, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184485 4 C py 8 0.169767 1 C py
36 -0.159663 2 C px 152 0.159746 6 C px
65 0.150248 3 C px
Vector 21 Occ=2.000000D+00 E=-4.176785D-01
MO Center= -3.8D-01, -3.9D-02, 3.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.176521 4 C s
Vector 22 Occ=2.000000D+00 E=-3.802881D-01
MO Center= -8.6D-01, -3.5D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155417 6 C py
Vector 23 Occ=2.000000D+00 E=-3.791990D-01
MO Center= 1.5D-01, 1.6D-02, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.217683 7 O px 94 0.206147 4 C px
185 -0.186714 7 O px 7 0.153525 1 C px
177 -0.152849 7 O px
Vector 24 Occ=2.000000D+00 E=-3.516954D-01
MO Center= 2.9D-01, 2.7D-02, 2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210708 4 C pz 183 0.182007 7 O pz
187 0.168798 7 O pz 101 0.164166 4 C s
Vector 25 Occ=2.000000D+00 E=-3.214984D-01
MO Center= -1.0D+00, -4.0D-02, 5.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172906 1 C px 152 -0.155715 6 C px
36 -0.154775 2 C px 65 0.152056 3 C px
123 0.151245 5 C px
Vector 26 Occ=2.000000D+00 E=-3.118038D-01
MO Center= -6.4D-01, -1.7D-02, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180224 1 C py 37 -0.154511 2 C py
Vector 27 Occ=2.000000D+00 E=-2.835997D-01
MO Center= -3.5D-01, -9.8D-03, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224727 7 O pz 187 0.213289 7 O pz
9 -0.185777 1 C pz 179 0.155372 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.160538D-01
MO Center= -7.3D-01, -2.9D-02, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.194054 2 C pz 154 -0.193698 6 C pz
67 0.185061 3 C pz 125 -0.184888 5 C pz
42 0.162378 2 C pz 129 -0.162739 5 C pz
71 0.161359 3 C pz 158 -0.162103 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.134668D-01
MO Center= 1.4D+00, 8.9D-02, -7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.380137 7 O py 182 0.372509 7 O py
178 0.261139 7 O py 99 -0.211201 4 C py
130 0.174435 5 C s 72 -0.164493 3 C s
Vector 30 Occ=2.000000D+00 E=-1.639767D-01
MO Center= -6.8D-02, 7.7D-03, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.293953 4 C s 187 0.231019 7 O pz
183 0.227803 7 O pz 9 0.197331 1 C pz
13 0.191955 1 C pz 67 -0.157544 3 C pz
208 -0.158227 8 Na s 125 -0.157311 5 C pz
179 0.157721 7 O pz 71 -0.152709 3 C pz
Vector 31 Occ=0.000000D+00 E=-7.947001D-02
MO Center= 3.1D+00, 3.3D-02, -2.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.979497 8 Na s 101 -0.610843 4 C s
14 -0.324478 1 C s 43 0.303495 2 C s
209 0.299199 8 Na s 159 0.295524 6 C s
207 -0.203037 8 Na s 188 -0.201490 7 O s
221 -0.180915 8 Na pz 102 0.167380 4 C px
Vector 32 Occ=0.000000D+00 E=-1.036283D-02
MO Center= 2.9D+00, 8.6D-03, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.276804 2 C s 159 -1.238449 6 C s
72 1.184562 3 C s 130 -1.076374 5 C s
16 -0.817097 1 C py 274 0.810183 12 H s
264 -0.804079 11 H s 103 -0.776608 4 C py
45 -0.735091 2 C py 74 0.725672 3 C py
Vector 33 Occ=0.000000D+00 E=-7.539624D-03
MO Center= 2.8D+00, 4.3D-02, -2.5D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.937264 1 C s 72 -0.467258 3 C s
130 -0.462010 5 C s 226 0.449526 8 Na px
102 -0.395199 4 C px 219 0.385969 8 Na px
222 0.378822 8 Na px 131 0.293852 5 C px
73 0.265947 3 C px 45 0.212156 2 C py
Vector 34 Occ=0.000000D+00 E=-1.076375D-03
MO Center= 4.3D+00, -5.1D-02, -5.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.475400 1 C s 225 -1.004701 8 Na s
209 0.990183 8 Na s 102 -0.913935 4 C px
72 -0.748995 3 C s 208 0.681228 8 Na s
228 0.680026 8 Na pz 130 -0.619572 5 C s
161 -0.464780 6 C py 45 0.442321 2 C py
Vector 35 Occ=0.000000D+00 E= 5.858663D-03
MO Center= 9.8D-01, 1.1D-01, 4.4D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.110142 1 C s 102 -1.321893 4 C px
72 -1.277916 3 C s 130 -1.242036 5 C s
225 1.077950 8 Na s 15 0.782039 1 C px
73 0.738434 3 C px 159 -0.693419 6 C s
131 0.684494 5 C px 244 0.580475 9 H s
Vector 36 Occ=0.000000D+00 E= 1.597020D-02
MO Center= 2.2D+00, 9.4D-02, -1.7D+00, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.810148 3 C s 130 -1.802334 5 C s
227 -1.555955 8 Na py 223 1.224156 8 Na py
43 -1.057386 2 C s 159 1.003642 6 C s
73 -0.832927 3 C px 131 0.803540 5 C px
44 -0.793294 2 C px 160 0.763810 6 C px
Vector 37 Occ=0.000000D+00 E= 1.724537D-02
MO Center= 2.8D+00, 3.5D-02, -1.7D+00, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.542335 8 Na px 222 1.495906 8 Na px
101 -0.813624 4 C s 73 0.492506 3 C px
244 0.458938 9 H s 43 0.437856 2 C s
228 -0.439006 8 Na pz 209 -0.391299 8 Na s
131 0.351766 5 C px 159 0.341269 6 C s
Vector 38 Occ=0.000000D+00 E= 2.417466D-02
MO Center= 1.4D+00, 2.2D-02, -1.8D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.391742 1 C s 102 -2.537306 4 C px
72 -2.108364 3 C s 130 -2.107797 5 C s
224 2.041397 8 Na pz 45 1.516062 2 C py
161 -1.395923 6 C py 228 -1.396307 8 Na pz
73 1.251118 3 C px 131 1.220333 5 C px
Vector 39 Occ=0.000000D+00 E= 2.596248D-02
MO Center= -3.4D-01, -2.4D-02, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.739221 8 Na py 159 0.727229 6 C s
133 0.596924 5 C pz 43 -0.570613 2 C s
264 0.564686 11 H s 227 0.561335 8 Na py
75 -0.533878 3 C pz 162 -0.512456 6 C pz
46 0.488057 2 C pz 274 -0.470220 12 H s
Vector 40 Occ=0.000000D+00 E= 3.373904D-02
MO Center= -5.1D-01, -3.1D-01, -4.3D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.764814 13 H s 130 -3.316299 5 C s
72 3.280053 3 C s 159 -3.269013 6 C s
254 -3.263469 10 H s 44 -2.805313 2 C px
264 -2.688850 11 H s 274 2.686461 12 H s
43 2.630606 2 C s 16 -2.538097 1 C py
Vector 41 Occ=0.000000D+00 E= 3.480167D-02
MO Center= -1.5D-01, 1.2D-01, -4.1D-01, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.526187 4 C s 43 4.202973 2 C s
244 -3.935290 9 H s 159 3.289091 6 C s
15 -3.073554 1 C px 254 -2.153587 10 H s
132 2.043179 5 C py 74 -1.595160 3 C py
274 1.520856 12 H s 284 -1.429107 13 H s
Vector 42 Occ=0.000000D+00 E= 4.504833D-02
MO Center= -4.2D-01, 2.9D-02, -1.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.357980 4 C s 14 5.112067 1 C s
15 4.858584 1 C px 274 -4.182042 12 H s
159 -4.109439 6 C s 264 -4.070308 11 H s
244 4.048863 9 H s 43 -4.002715 2 C s
74 3.143055 3 C py 132 -3.150015 5 C py
Vector 43 Occ=0.000000D+00 E= 4.659856D-02
MO Center= -2.5D-01, -6.6D-03, 7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.410604 1 C s 101 4.117957 4 C s
15 2.954642 1 C px 274 -2.945074 12 H s
264 -2.629390 11 H s 102 -2.344655 4 C px
244 1.978332 9 H s 132 -1.778584 5 C py
74 1.699972 3 C py 131 1.510150 5 C px
Vector 44 Occ=0.000000D+00 E= 5.694555D-02
MO Center= -3.5D-01, -7.6D-04, 3.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.106504 2 C s 159 -11.073994 6 C s
274 7.744066 12 H s 264 -7.564694 11 H s
131 -7.148444 5 C px 73 6.715151 3 C px
72 -5.778481 3 C s 284 -5.592780 13 H s
130 5.493816 5 C s 74 5.317461 3 C py
Vector 45 Occ=0.000000D+00 E= 6.276157D-02
MO Center= 1.4D+00, 9.6D-02, -1.6D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.333497 9 H s 254 -3.695664 10 H s
15 3.505854 1 C px 284 -3.241004 13 H s
209 2.564818 8 Na s 45 2.438507 2 C py
130 -2.286981 5 C s 264 2.224236 11 H s
14 2.170374 1 C s 72 -2.163332 3 C s
Vector 46 Occ=0.000000D+00 E= 7.426018D-02
MO Center= -2.4D-01, -1.2D-01, -5.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.167768 10 H s 284 -4.113295 13 H s
244 3.946576 9 H s 274 3.964742 12 H s
264 3.726864 11 H s 209 -3.070659 8 Na s
45 2.837317 2 C py 161 -2.746019 6 C py
130 -2.550510 5 C s 132 2.536867 5 C py
Vector 47 Occ=0.000000D+00 E= 7.812589D-02
MO Center= 2.9D+00, 9.5D-02, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.670601 8 Na py 43 -2.303505 2 C s
220 -1.536549 8 Na py 227 -1.312602 8 Na py
159 1.207822 6 C s 264 -1.160914 11 H s
72 0.996010 3 C s 101 0.986293 4 C s
74 0.868072 3 C py 130 -0.826262 5 C s
Vector 48 Occ=0.000000D+00 E= 7.942908D-02
MO Center= 2.5D+00, 9.3D-03, -2.2D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.331286 4 C s 14 4.799114 1 C s
72 -3.146049 3 C s 130 -2.904743 5 C s
159 -2.656944 6 C s 15 2.530660 1 C px
222 -2.479118 8 Na px 244 2.426358 9 H s
43 -2.118728 2 C s 284 -2.051858 13 H s
Vector 49 Occ=0.000000D+00 E= 9.158572D-02
MO Center= 5.8D-01, 7.5D-03, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.154617 1 C s 72 -7.475361 3 C s
130 -6.492368 5 C s 102 -6.330021 4 C px
45 3.619047 2 C py 73 3.293904 3 C px
161 -3.174813 6 C py 131 3.086558 5 C px
15 2.984562 1 C px 104 2.922100 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.821098D-02
MO Center= 1.3D+00, 3.8D-02, -9.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.843596 4 C s 14 6.647190 1 C s
159 -4.613512 6 C s 43 -4.112119 2 C s
130 -3.149209 5 C s 15 2.677332 1 C px
72 -2.379438 3 C s 208 -2.100637 8 Na s
284 -1.998617 13 H s 221 -1.968799 8 Na pz
Vector 51 Occ=0.000000D+00 E= 1.038843D-01
MO Center= 4.4D-01, 3.6D-02, -1.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.499327 8 Na s 101 2.830061 4 C s
159 -2.734970 6 C s 43 -2.092113 2 C s
14 -1.955726 1 C s 274 -1.846988 12 H s
264 -1.781998 11 H s 254 1.584604 10 H s
284 1.572864 13 H s 224 1.431189 8 Na pz
Vector 52 Occ=0.000000D+00 E= 1.050526D-01
MO Center= -3.5D-01, -7.4D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.480660 5 C s 72 5.031886 3 C s
43 3.638227 2 C s 16 -3.529122 1 C py
159 -3.490990 6 C s 160 2.271671 6 C px
45 -2.199911 2 C py 161 -2.134883 6 C py
44 -1.825739 2 C px 103 -1.776617 4 C py
Vector 53 Occ=0.000000D+00 E= 1.170447D-01
MO Center= 2.6D-01, 1.3D-03, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.637946 1 C s 101 14.963972 4 C s
72 -10.362441 3 C s 130 -9.701795 5 C s
102 -9.319969 4 C px 159 -6.583623 6 C s
15 6.215288 1 C px 43 -6.189998 2 C s
45 5.211334 2 C py 161 -4.897489 6 C py
Vector 54 Occ=0.000000D+00 E= 1.286046D-01
MO Center= -1.2D+00, 2.3D-02, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.305225 6 C s 43 -6.096790 2 C s
103 4.202037 4 C py 160 3.275155 6 C px
44 -3.198277 2 C px 284 3.042687 13 H s
72 2.987011 3 C s 161 2.837204 6 C py
254 -2.496784 10 H s 101 -2.380509 4 C s
Vector 55 Occ=0.000000D+00 E= 1.370342D-01
MO Center= -1.8D+00, -1.5D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.223767 4 C s 43 -20.197423 2 C s
159 -20.118678 6 C s 15 10.636736 1 C px
244 9.014869 9 H s 132 -8.252955 5 C py
14 8.081133 1 C s 74 7.364680 3 C py
73 -6.703225 3 C px 130 -6.019750 5 C s
Vector 56 Occ=0.000000D+00 E= 1.444548D-01
MO Center= -1.0D+00, -3.3D-02, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.756345 5 C s 72 23.027155 3 C s
44 -13.722346 2 C px 160 13.641016 6 C px
16 -11.225945 1 C py 73 -6.519704 3 C px
131 6.494405 5 C px 254 -6.367031 10 H s
43 -6.064878 2 C s 284 5.967001 13 H s
Vector 57 Occ=0.000000D+00 E= 1.469076D-01
MO Center= -7.7D-01, -3.3D-01, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.897136 6 C py 130 6.971773 5 C s
45 6.404434 2 C py 284 5.926531 13 H s
43 5.689065 2 C s 72 -5.253941 3 C s
159 -5.205541 6 C s 254 -4.855117 10 H s
131 -3.962228 5 C px 73 3.532043 3 C px
Vector 58 Occ=0.000000D+00 E= 1.484019D-01
MO Center= -1.5D+00, 1.0D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.685379 1 C px 244 5.737463 9 H s
254 3.910965 10 H s 101 -3.548013 4 C s
73 3.254296 3 C px 131 3.249911 5 C px
264 -3.007861 11 H s 45 -2.953217 2 C py
74 2.962151 3 C py 274 -2.966726 12 H s
Vector 59 Occ=0.000000D+00 E= 1.540892D-01
MO Center= -7.6D-01, -2.4D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.164826 1 C s 101 21.004117 4 C s
130 -14.613650 5 C s 15 12.282451 1 C px
43 -11.417542 2 C s 72 -10.220515 3 C s
45 8.271636 2 C py 102 -8.091709 4 C px
131 7.903329 5 C px 274 -7.655944 12 H s
Vector 60 Occ=0.000000D+00 E= 1.551899D-01
MO Center= 2.0D-01, 1.1D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.492346 1 C s 130 -6.453518 5 C s
72 -6.349603 3 C s 43 -4.878764 2 C s
101 4.238989 4 C s 264 3.638189 11 H s
159 -3.100349 6 C s 75 3.038929 3 C pz
274 3.007826 12 H s 104 -2.924909 4 C pz
Vector 61 Occ=0.000000D+00 E= 1.573780D-01
MO Center= 3.6D-01, 1.0D-01, 7.4D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.188795 6 C s 43 44.955090 2 C s
72 -29.583264 3 C s 130 27.181044 5 C s
131 -23.374374 5 C px 73 23.043651 3 C px
44 16.269112 2 C px 160 -15.143272 6 C px
103 -13.689920 4 C py 264 -11.842562 11 H s
Vector 62 Occ=0.000000D+00 E= 1.643857D-01
MO Center= -5.0D-01, -5.1D-05, 7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.939425 6 C s 43 9.949177 2 C s
72 -6.424265 3 C s 130 5.796505 5 C s
44 4.415783 2 C px 160 -4.400877 6 C px
132 -3.327970 5 C py 74 -3.119158 3 C py
131 -2.698644 5 C px 73 2.337208 3 C px
Vector 63 Occ=0.000000D+00 E= 1.653147D-01
MO Center= -1.2D+00, 3.7D-02, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.953856 1 C s 72 -7.475627 3 C s
15 7.175078 1 C px 73 5.775475 3 C px
46 -4.297964 2 C pz 162 -3.660890 6 C pz
43 3.334687 2 C s 244 3.323341 9 H s
102 -3.180197 4 C px 133 3.167755 5 C pz
Vector 64 Occ=0.000000D+00 E= 1.704380D-01
MO Center= 4.2D-01, 6.7D-02, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.010569 1 C s 130 -6.539308 5 C s
72 -5.842134 3 C s 160 4.314428 6 C px
44 3.940179 2 C px 104 3.915451 4 C pz
101 -3.704748 4 C s 102 3.608826 4 C px
75 -2.368330 3 C pz 274 2.104074 12 H s
Vector 65 Occ=0.000000D+00 E= 1.802330D-01
MO Center= -2.1D-01, 2.6D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.361515 2 C py 74 -10.091831 3 C py
72 -9.092808 3 C s 103 7.609296 4 C py
132 -7.423594 5 C py 264 7.108877 11 H s
161 6.775844 6 C py 159 6.664390 6 C s
274 -5.568364 12 H s 43 -5.519547 2 C s
Vector 66 Occ=0.000000D+00 E= 1.822824D-01
MO Center= 1.9D-01, -2.4D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.762634 1 C s 101 -10.529301 4 C s
130 -9.364353 5 C s 161 -8.215488 6 C py
132 7.495360 5 C py 72 -6.851004 3 C s
102 -5.585584 4 C px 159 5.552200 6 C s
45 5.516624 2 C py 73 4.998706 3 C px
Vector 67 Occ=0.000000D+00 E= 1.922003D-01
MO Center= -1.2D+00, 3.0D-02, 8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.901183 4 C s 15 9.658970 1 C px
244 8.371781 9 H s 254 -8.189712 10 H s
284 -7.803308 13 H s 44 -7.327261 2 C px
161 -6.476326 6 C py 264 6.370600 11 H s
274 6.155102 12 H s 130 -6.084742 5 C s
Vector 68 Occ=0.000000D+00 E= 1.946844D-01
MO Center= -9.2D-02, -1.2D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.057143 5 C s 72 -18.040830 3 C s
16 17.882118 1 C py 160 -17.760011 6 C px
14 -10.708650 1 C s 44 10.585238 2 C px
131 -8.439161 5 C px 74 4.478301 3 C py
274 3.555235 12 H s 73 3.482333 3 C px
Vector 69 Occ=0.000000D+00 E= 1.990076D-01
MO Center= -1.7D-01, -4.2D-02, -5.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.138972 1 C s 72 -28.427076 3 C s
44 17.347485 2 C px 130 -17.137507 5 C s
101 -13.688962 4 C s 160 11.742447 6 C px
73 11.672127 3 C px 159 11.586031 6 C s
45 10.825760 2 C py 131 9.488360 5 C px
Vector 70 Occ=0.000000D+00 E= 2.244832D-01
MO Center= -1.0D+00, -5.2D-02, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.696191 2 C s 159 -65.472652 6 C s
16 -35.389196 1 C py 103 -23.713712 4 C py
130 -23.231403 5 C s 72 19.638446 3 C s
160 16.706562 6 C px 161 -16.162776 6 C py
45 -15.309276 2 C py 73 13.886515 3 C px
Vector 71 Occ=0.000000D+00 E= 2.287536D-01
MO Center= -4.6D-01, -3.2D-02, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.432029 4 C s 14 36.448641 1 C s
159 -33.253354 6 C s 130 -19.285305 5 C s
72 -15.031043 3 C s 43 -14.764230 2 C s
15 9.682265 1 C px 102 -7.594964 4 C px
132 -7.530125 5 C py 74 7.132089 3 C py
Vector 72 Occ=0.000000D+00 E= 2.329643D-01
MO Center= -3.8D-01, -4.4D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 52.194798 1 C s 101 44.487563 4 C s
72 -28.953922 3 C s 43 -22.586811 2 C s
130 -21.888918 5 C s 159 -21.843142 6 C s
15 12.534594 1 C px 102 -11.249136 4 C px
45 8.228105 2 C py 132 -6.372362 5 C py
Vector 73 Occ=0.000000D+00 E= 2.424520D-01
MO Center= 3.3D-01, 2.7D-02, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.387598 1 C s 72 -33.265813 3 C s
101 -33.416352 4 C s 130 -23.964154 5 C s
159 18.952268 6 C s 73 17.672474 3 C px
44 17.389124 2 C px 131 16.817008 5 C px
160 14.098222 6 C px 45 13.741312 2 C py
Vector 74 Occ=0.000000D+00 E= 2.539850D-01
MO Center= -3.8D-01, -5.1D-02, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -80.892607 5 C s 72 77.342784 3 C s
160 39.583135 6 C px 44 -37.497053 2 C px
43 -36.715947 2 C s 159 36.708858 6 C s
16 -35.833984 1 C py 131 29.046407 5 C px
73 -27.606860 3 C px 45 -10.412792 2 C py
Vector 75 Occ=0.000000D+00 E= 2.599872D-01
MO Center= 5.2D-01, 9.0D-02, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.470311 4 C s 159 -29.424716 6 C s
43 -23.890483 2 C s 14 -21.431955 1 C s
73 -18.250885 3 C px 131 -16.949372 5 C px
44 -11.580750 2 C px 72 11.517094 3 C s
45 -9.872365 2 C py 160 -7.957988 6 C px
Vector 76 Occ=0.000000D+00 E= 2.728962D-01
MO Center= 1.6D+00, 1.3D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.445720 5 C s 101 -24.928809 4 C s
14 -19.250721 1 C s 72 -17.165152 3 C s
44 13.592520 2 C px 16 13.034728 1 C py
43 11.631055 2 C s 159 10.246399 6 C s
160 -10.128148 6 C px 161 8.316005 6 C py
Vector 77 Occ=0.000000D+00 E= 2.756992D-01
MO Center= 1.8D+00, -1.4D-01, -9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.011957 3 C s 130 -30.663024 5 C s
101 -20.944203 4 C s 160 19.222341 6 C px
16 -17.664100 1 C py 44 -12.167980 2 C px
159 11.759878 6 C s 131 11.374636 5 C px
45 -8.968737 2 C py 132 8.055153 5 C py
Vector 78 Occ=0.000000D+00 E= 2.852370D-01
MO Center= 1.3D+00, -1.2D-02, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 64.378494 4 C s 159 -32.839690 6 C s
43 -30.649841 2 C s 14 24.165534 1 C s
102 -16.260329 4 C px 72 -15.787685 3 C s
132 -13.472315 5 C py 15 13.155656 1 C px
160 -11.853897 6 C px 74 11.532648 3 C py
Vector 79 Occ=0.000000D+00 E= 3.070288D-01
MO Center= -4.7D-01, -8.8D-02, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.828160 6 C s 43 -28.222553 2 C s
16 15.642061 1 C py 131 12.511283 5 C px
44 9.510349 2 C px 72 -9.364342 3 C s
73 -8.907471 3 C px 103 7.941317 4 C py
74 -7.896101 3 C py 264 7.446038 11 H s
Vector 80 Occ=0.000000D+00 E= 3.085962D-01
MO Center= 3.3D-01, -1.8D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.708148 4 C s 159 -10.807018 6 C s
97 -9.960117 4 C s 131 -9.246936 5 C px
14 -7.698630 1 C s 73 -6.487123 3 C px
15 6.246569 1 C px 160 -5.839922 6 C px
244 5.671425 9 H s 44 -5.420873 2 C px
Vector 81 Occ=0.000000D+00 E= 3.108584D-01
MO Center= -7.3D-01, 2.3D-02, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.551513 1 C s 72 -19.308527 3 C s
130 -17.697852 5 C s 43 13.576119 2 C s
45 13.533800 2 C py 73 12.036799 3 C px
101 -11.901457 4 C s 160 11.270004 6 C px
161 -11.311985 6 C py 132 10.980145 5 C py
Vector 82 Occ=0.000000D+00 E= 3.227728D-01
MO Center= -1.6D-01, -2.7D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 8.051737 6 C py 132 -7.845812 5 C py
74 7.420165 3 C py 274 -6.402071 12 H s
45 -6.266019 2 C py 264 -6.214724 11 H s
130 5.748479 5 C s 284 5.752104 13 H s
254 5.194465 10 H s 101 4.641435 4 C s
Vector 83 Occ=0.000000D+00 E= 3.321124D-01
MO Center= -1.5D+00, -7.7D-02, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -47.425879 5 C s 72 46.876459 3 C s
159 40.719101 6 C s 43 -40.260645 2 C s
44 -28.984351 2 C px 160 28.039373 6 C px
131 24.755752 5 C px 73 -23.866503 3 C px
16 -19.134288 1 C py 103 13.479130 4 C py
Vector 84 Occ=0.000000D+00 E= 3.346396D-01
MO Center= 3.0D-01, -3.0D-02, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.586272 1 C s 101 30.051329 4 C s
130 -25.661462 5 C s 72 -23.826843 3 C s
15 17.844086 1 C px 102 -13.541763 4 C px
161 -13.009652 6 C py 45 12.774302 2 C py
43 -12.682356 2 C s 159 -12.442078 6 C s
Vector 85 Occ=0.000000D+00 E= 3.458625D-01
MO Center= 6.3D-01, 1.1D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.046318 1 C px 244 5.512031 9 H s
72 -4.747053 3 C s 160 -4.154323 6 C px
243 3.441071 9 H s 73 3.257121 3 C px
208 2.927295 8 Na s 45 2.826286 2 C py
17 -2.779224 1 C pz 14 2.467290 1 C s
Vector 86 Occ=0.000000D+00 E= 3.497867D-01
MO Center= 1.5D+00, 3.8D-02, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.205109 6 C s 43 19.119084 2 C s
130 -18.945085 5 C s 72 16.704210 3 C s
16 -14.632643 1 C py 103 -12.039839 4 C py
161 -9.684074 6 C py 45 -9.635188 2 C py
160 8.346071 6 C px 74 8.185297 3 C py
Vector 87 Occ=0.000000D+00 E= 3.777404D-01
MO Center= 1.5D-01, 1.3D-02, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.034322 1 C s 101 36.715197 4 C s
15 19.023902 1 C px 72 -18.224938 3 C s
130 -18.298709 5 C s 43 -17.074739 2 C s
159 -15.823639 6 C s 244 8.887576 9 H s
132 -7.440836 5 C py 188 -7.436583 7 O s
Vector 88 Occ=0.000000D+00 E= 3.810101D-01
MO Center= 1.9D+00, 9.5D-02, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.391732 1 C s 72 -13.658410 3 C s
73 10.062613 3 C px 44 7.844521 2 C px
43 6.719070 2 C s 264 -5.787205 11 H s
159 -5.537866 6 C s 74 5.118596 3 C py
16 4.150900 1 C py 208 3.614636 8 Na s
Vector 89 Occ=0.000000D+00 E= 3.822882D-01
MO Center= -5.4D-01, -3.1D-02, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.036004 5 C s 159 -24.961409 6 C s
72 -22.860592 3 C s 43 22.147059 2 C s
131 -19.278920 5 C px 73 14.652091 3 C px
160 -14.234108 6 C px 44 12.006616 2 C px
103 -11.769212 4 C py 16 11.587352 1 C py
Vector 90 Occ=0.000000D+00 E= 4.127944D-01
MO Center= -5.4D-02, -5.6D-02, -2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.802666 6 C s 43 -10.197204 2 C s
161 8.980107 6 C py 45 8.057301 2 C py
68 5.005257 3 C s 103 4.799268 4 C py
126 -4.675661 5 C s 284 4.608821 13 H s
130 4.401999 5 C s 254 -4.083773 10 H s
Vector 91 Occ=0.000000D+00 E= 4.141155D-01
MO Center= 1.0D+00, 1.0D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.663979 4 C s 14 18.510780 1 C s
43 -16.391647 2 C s 159 -15.240812 6 C s
188 -9.684395 7 O s 72 -8.029920 3 C s
45 5.814341 2 C py 130 -5.559394 5 C s
131 -5.458917 5 C px 73 -4.918047 3 C px
Vector 92 Occ=0.000000D+00 E= 4.417807D-01
MO Center= 9.9D-01, 7.5D-02, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.200632 3 C s 130 -25.294295 5 C s
16 -12.138019 1 C py 160 12.172509 6 C px
44 -10.485756 2 C px 131 10.306675 5 C px
73 -9.729506 3 C px 159 9.332334 6 C s
45 -6.827401 2 C py 43 -5.300695 2 C s
Vector 93 Occ=0.000000D+00 E= 4.419331D-01
MO Center= -3.6D-01, -5.0D-02, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.169688 5 C s 72 15.150162 3 C s
43 -8.119986 2 C s 44 -7.890760 2 C px
16 -7.183485 1 C py 73 -6.919772 3 C px
101 6.274323 4 C s 160 5.849152 6 C px
131 5.351884 5 C px 10 4.730080 1 C s
Vector 94 Occ=0.000000D+00 E= 4.535626D-01
MO Center= -1.4D-01, 1.2D-02, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.512591 4 C s 14 32.222837 1 C s
159 -15.929724 6 C s 102 -15.381069 4 C px
43 -15.257546 2 C s 72 -13.404304 3 C s
130 -12.501986 5 C s 15 11.269855 1 C px
161 -9.201637 6 C py 45 8.900431 2 C py
Vector 95 Occ=0.000000D+00 E= 4.790054D-01
MO Center= 4.7D-02, -4.8D-02, -7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.185285 5 C s 14 8.725372 1 C s
68 -7.452202 3 C s 159 -6.750249 6 C s
102 -6.326255 4 C px 101 5.672269 4 C s
155 5.178880 6 C s 131 3.398766 5 C px
161 -3.189383 6 C py 160 2.854652 6 C px
Vector 96 Occ=0.000000D+00 E= 4.798941D-01
MO Center= -2.5D-01, 3.5D-02, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.050876 3 C s 43 8.073402 2 C s
14 -7.804317 1 C s 126 7.273842 5 C s
101 -6.761326 4 C s 102 5.576014 4 C px
39 -5.509496 2 C s 45 -3.348236 2 C py
16 -3.001904 1 C py 73 -2.713752 3 C px
Vector 97 Occ=0.000000D+00 E= 5.083103D-01
MO Center= 8.9D-03, 1.1D-02, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.690066 1 C s 101 -12.597868 4 C s
97 11.813654 4 C s 130 -10.577779 5 C s
131 9.542783 5 C px 159 9.059222 6 C s
73 7.886649 3 C px 160 7.824175 6 C px
43 7.777986 2 C s 72 -5.478292 3 C s
center of mass
--------------
x = 0.43932757 y = 0.00740559 z = -0.15325687
moments of inertia (a.u.)
------------------
748.680243613504 -31.041829828207 650.523214545816
-31.041829828207 1669.027360218854 19.538071977552
650.523214545816 19.538071977552 1550.274712214026
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.325986 -7.328709 -7.328709 16.983404
1 0 1 0 -0.025937 -0.056623 -0.056623 0.087310
1 0 0 1 -3.122906 0.426997 0.426997 -3.976901
2 2 0 0 -22.428319 -335.855121 -335.855121 649.281923
2 1 1 0 -0.213187 -7.775459 -7.775459 15.337731
2 1 0 1 -16.504989 157.403319 157.403319 -331.311628
2 0 2 0 -34.045913 -112.012803 -112.012803 189.979693
2 0 1 1 -0.284566 4.976822 4.976822 -10.238210
2 0 0 2 -23.883356 -119.754538 -119.754538 215.625720
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.099260 -0.215541 1.620168 0.000505 0.000028 0.000494
2 C -2.926767 2.121705 1.299845 -0.001069 -0.000114 -0.000107
3 C -0.385022 2.284193 0.666676 0.000626 0.000673 0.000090
4 C 1.104511 0.090453 0.303869 0.001317 0.000781 -0.000656
5 C -0.120460 -2.262991 0.662323 0.001167 -0.000801 -0.000099
6 C -2.663653 -2.400265 1.296594 -0.001101 -0.000022 -0.000027
7 O 3.494934 0.225432 -0.344761 -0.002161 -0.000497 0.002870
8 Na 5.061472 0.105829 -3.852651 -0.000239 -0.000101 -0.001623
9 H -6.080683 -0.331233 2.101359 0.000210 0.000009 -0.000343
10 H -4.001089 3.846872 1.548413 0.000425 0.000299 -0.000211
11 H 0.515235 4.107808 0.435557 -0.000083 -0.000053 -0.000101
12 H 0.987053 -3.969716 0.434044 -0.000090 0.000035 -0.000080
13 H -3.528870 -4.239317 1.544124 0.000495 -0.000236 -0.000208
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 170.41 |
----------------------------------------
| WALL | 0.15 | 170.82 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -469.30137961 -1.7D-04 0.00187 0.00035 0.01704 0.06970 19044.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39406 0.00026
2 Stretch 1 6 1.39393 0.00026
3 Stretch 1 9 1.08074 -0.00028
4 Stretch 2 3 1.38880 0.00021
5 Stretch 2 10 1.08348 0.00000
6 Stretch 3 4 1.41626 0.00007
7 Stretch 3 11 1.08313 -0.00007
8 Stretch 4 5 1.41675 0.00004
9 Stretch 4 7 1.31264 -0.00187
10 Stretch 4 8 3.03687 -0.00036
11 Stretch 5 6 1.38892 0.00022
12 Stretch 5 12 1.08341 -0.00007
13 Stretch 6 13 1.08346 -0.00002
14 Stretch 7 8 2.03397 0.00141
15 Bend 1 2 3 121.01803 -0.00013
16 Bend 1 2 10 119.95031 0.00037
17 Bend 1 6 5 120.95642 -0.00013
18 Bend 1 6 13 119.98778 0.00038
19 Bend 2 1 6 118.57675 0.00017
20 Bend 2 1 9 120.71124 -0.00008
21 Bend 2 3 4 121.39738 -0.00019
22 Bend 2 3 11 120.55566 0.00008
23 Bend 3 2 10 119.03157 -0.00024
24 Bend 3 4 5 116.59854 0.00048
25 Bend 3 4 7 121.81513 -0.00011
26 Bend 3 4 8 118.66801 -0.00021
27 Bend 4 3 11 118.04696 0.00011
28 Bend 4 5 6 121.44432 -0.00020
29 Bend 4 5 12 118.05781 0.00012
30 Bend 4 7 8 129.02887 -0.00014
31 Bend 4 8 7 19.61955 -0.00042
32 Bend 5 4 7 121.58534 -0.00037
33 Bend 5 4 8 114.50716 -0.00047
34 Bend 5 6 13 119.05565 -0.00025
35 Bend 6 1 9 120.71152 -0.00008
36 Bend 6 5 12 120.49750 0.00008
37 Bend 7 4 8 31.35159 0.00056
38 Torsion 1 2 3 4 0.49483 0.00002
39 Torsion 1 2 3 11 -179.52072 -0.00009
40 Torsion 1 6 5 4 -0.44052 -0.00002
41 Torsion 1 6 5 12 179.33748 0.00007
42 Torsion 2 1 6 5 -0.16200 0.00006
43 Torsion 2 1 6 13 179.69886 0.00010
44 Torsion 2 3 4 5 -1.04762 0.00001
45 Torsion 2 3 4 7 178.59604 0.00012
46 Torsion 2 3 4 8 142.32149 -0.00047
47 Torsion 3 2 1 6 0.13520 -0.00006
48 Torsion 3 2 1 9 -179.61171 0.00009
49 Torsion 3 4 5 6 1.02126 -0.00001
50 Torsion 3 4 5 12 -178.76197 -0.00009
51 Torsion 3 4 7 8 -93.82932 -0.00006
52 Torsion 3 4 8 7 104.91415 0.00017
53 Torsion 4 3 2 10 -179.60895 0.00007
54 Torsion 4 5 6 13 179.69734 -0.00006
55 Torsion 5 4 3 11 178.96755 0.00012
56 Torsion 5 4 7 8 85.79664 0.00006
57 Torsion 5 4 8 7 -110.98313 0.00003
58 Torsion 5 6 1 9 179.58490 -0.00009
59 Torsion 6 1 2 10 -179.76008 -0.00010
60 Torsion 6 5 4 7 -178.62327 -0.00012
61 Torsion 6 5 4 8 -143.85463 0.00037
62 Torsion 7 4 3 11 -1.38879 0.00022
63 Torsion 7 4 5 12 1.59349 -0.00020
64 Torsion 8 4 3 11 -37.66334 -0.00037
65 Torsion 8 4 5 12 36.36214 0.00029
66 Torsion 9 1 2 10 0.49302 0.00004
67 Torsion 9 1 6 13 -0.55423 -0.00005
68 Torsion 10 2 3 11 0.37550 -0.00004
69 Torsion 12 5 6 13 -0.52467 0.00002
Limiting step in negative mode 1 eval=-2.5D-03 grad=-8.7D-04 step= 9.0D-02
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.14956E-07
Largest S eigenvalue : 9.49206E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.15D-07 9.49D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 18994.3
Time prior to 1st pass: 18994.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3012337964 -8.07D+02 7.61D-04 1.59D-03 19060.0
d= 0,ls=0.0,diis 2 -469.3015066072 -2.73D-04 7.52D-05 7.93D-05 19125.6
d= 0,ls=0.0,diis 3 -469.3014989428 7.66D-06 3.93D-05 1.75D-04 19191.1
d= 0,ls=0.0,diis 4 -469.3015156375 -1.67D-05 1.26D-05 1.21D-05 19256.6
d= 0,ls=0.0,diis 5 -469.3015169719 -1.33D-06 2.66D-06 3.60D-07 19322.2
d= 0,ls=0.0,diis 6 -469.3015170113 -3.94D-08 9.57D-07 7.10D-08 19387.8
Total DFT energy = -469.301517011255
One electron energy = -1316.047121497040
Coulomb energy = 566.614704924137
Exchange-Corr. energy = -57.617372091443
Nuclear repulsion energy = 337.748271653091
Numeric. integr. density = 60.000048215373
Total iterative time = 393.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248124D+00
MO Center= 2.7D+00, 6.0D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658612 8 Na s 207 0.455434 8 Na s
205 -0.276348 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185257D+00
MO Center= 2.7D+00, 6.0D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.556182 8 Na px 210 0.415285 8 Na px
215 0.299794 8 Na pz 212 0.223802 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.184910D+00
MO Center= 2.7D+00, 6.0D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631894 8 Na py 211 0.471745 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182385D+00
MO Center= 2.7D+00, 6.0D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.554405 8 Na pz 212 0.415417 8 Na pz
213 -0.299953 8 Na px 210 -0.224789 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.365233D-01
MO Center= 1.4D+00, 9.5D-02, -1.1D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.471323 7 O s 184 0.373369 7 O s
93 0.191472 4 C s 97 0.167949 4 C s
176 -0.162981 7 O s
Vector 14 Occ=2.000000D+00 E=-8.006527D-01
MO Center= -1.0D+00, -4.8D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235573 2 C s 151 0.236007 6 C s
6 0.233008 1 C s 64 0.178112 3 C s
122 0.178708 5 C s
Vector 15 Occ=2.000000D+00 E=-7.041611D-01
MO Center= -8.2D-01, -3.5D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255432 2 C s 151 -0.255024 6 C s
64 0.245968 3 C s 122 -0.245696 5 C s
Vector 16 Occ=2.000000D+00 E=-6.785217D-01
MO Center= -7.8D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292274 1 C s 93 -0.233903 4 C s
64 -0.186714 3 C s 122 -0.186897 5 C s
180 0.164221 7 O s
Vector 17 Occ=2.000000D+00 E=-5.649981D-01
MO Center= -7.1D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206072 2 C s 151 -0.205645 6 C s
64 -0.202298 3 C s 122 0.202588 5 C s
Vector 18 Occ=2.000000D+00 E=-5.441140D-01
MO Center= -7.8D-01, -3.4D-02, 5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246961 4 C s 6 0.214422 1 C s
Vector 19 Occ=2.000000D+00 E=-4.698985D-01
MO Center= -1.0D+00, -5.3D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.159816 1 C px
Vector 20 Occ=2.000000D+00 E=-4.182476D-01
MO Center= -6.5D-01, -4.7D-03, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184403 4 C py 8 0.169020 1 C py
152 0.160997 6 C px 36 -0.159713 2 C px
65 0.151859 3 C px
Vector 21 Occ=2.000000D+00 E=-4.171280D-01
MO Center= -4.0D-01, -3.5D-02, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.175923 4 C s
Vector 22 Occ=2.000000D+00 E=-3.796364D-01
MO Center= -8.7D-01, -3.7D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153943 6 C py
Vector 23 Occ=2.000000D+00 E=-3.790590D-01
MO Center= 1.5D-01, 1.7D-02, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.217373 7 O px 94 0.206131 4 C px
185 -0.187940 7 O px 7 0.153368 1 C px
177 -0.152489 7 O px
Vector 24 Occ=2.000000D+00 E=-3.503632D-01
MO Center= 2.4D-01, 2.5D-02, 2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209467 4 C pz 183 0.178127 7 O pz
187 0.164559 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.215624D-01
MO Center= -1.0D+00, -4.0D-02, 5.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172467 1 C px 152 -0.154600 6 C px
36 -0.153630 2 C px 65 0.151655 3 C px
123 0.150934 5 C px
Vector 26 Occ=2.000000D+00 E=-3.107390D-01
MO Center= -6.4D-01, -1.7D-02, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179912 1 C py 37 -0.154182 2 C py
Vector 27 Occ=2.000000D+00 E=-2.828198D-01
MO Center= -3.2D-01, -7.9D-03, 3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.227018 7 O pz 187 0.215674 7 O pz
9 -0.184634 1 C pz 179 0.157031 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.156815D-01
MO Center= -7.6D-01, -3.1D-02, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.194267 2 C pz 154 -0.193831 6 C pz
67 0.185909 3 C pz 125 -0.185832 5 C pz
42 0.162851 2 C pz 129 -0.163154 5 C pz
71 0.161786 3 C pz 158 -0.162560 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.135475D-01
MO Center= 1.4D+00, 9.0D-02, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.382104 7 O py 182 0.374424 7 O py
178 0.262558 7 O py 99 -0.214212 4 C py
Vector 30 Occ=2.000000D+00 E=-1.642514D-01
MO Center= -6.2D-02, 8.0D-03, 2.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.270372 4 C s 187 0.231129 7 O pz
183 0.228532 7 O pz 9 0.196084 1 C pz
13 0.189746 1 C pz 179 0.158283 7 O pz
67 -0.156722 3 C pz 125 -0.156461 5 C pz
208 -0.156915 8 Na s 71 -0.151294 3 C pz
Vector 31 Occ=0.000000D+00 E=-7.932445D-02
MO Center= 3.2D+00, 3.8D-02, -2.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.976018 8 Na s 101 -0.594084 4 C s
14 -0.342417 1 C s 209 0.301952 8 Na s
43 0.295702 2 C s 159 0.287963 6 C s
207 -0.202744 8 Na s 188 -0.201481 7 O s
221 -0.178763 8 Na pz 102 0.173418 4 C px
Vector 32 Occ=0.000000D+00 E=-1.019813D-02
MO Center= 3.0D+00, 1.3D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.279726 2 C s 159 -1.247545 6 C s
72 1.194452 3 C s 130 -1.086560 5 C s
16 -0.821322 1 C py 274 0.815881 12 H s
264 -0.808922 11 H s 103 -0.783274 4 C py
45 -0.741448 2 C py 74 0.734176 3 C py
Vector 33 Occ=0.000000D+00 E=-7.450059D-03
MO Center= 2.9D+00, 4.6D-02, -2.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.044658 1 C s 72 -0.515907 3 C s
130 -0.506251 5 C s 102 -0.439111 4 C px
226 0.437295 8 Na px 219 0.374718 8 Na px
222 0.374880 8 Na px 131 0.312007 5 C px
73 0.295747 3 C px 45 0.237476 2 C py
Vector 34 Occ=0.000000D+00 E=-1.070505D-03
MO Center= 4.5D+00, -3.9D-02, -5.3D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.490244 1 C s 209 0.985331 8 Na s
225 -0.990031 8 Na s 102 -0.940526 4 C px
72 -0.753154 3 C s 208 0.680530 8 Na s
228 0.671529 8 Na pz 130 -0.624239 5 C s
161 -0.473545 6 C py 45 0.450927 2 C py
Vector 35 Occ=0.000000D+00 E= 5.891278D-03
MO Center= 9.5D-01, 1.1D-01, 4.2D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.108677 1 C s 102 -1.305337 4 C px
72 -1.264952 3 C s 130 -1.238555 5 C s
225 1.092081 8 Na s 15 0.792991 1 C px
73 0.726325 3 C px 159 -0.724904 6 C s
131 0.668615 5 C px 244 0.588513 9 H s
Vector 36 Occ=0.000000D+00 E= 1.621598D-02
MO Center= 2.3D+00, 9.4D-02, -1.8D+00, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.851649 3 C s 130 -1.848403 5 C s
227 -1.571302 8 Na py 223 1.247175 8 Na py
43 -1.055591 2 C s 159 0.989952 6 C s
73 -0.843646 3 C px 44 -0.816888 2 C px
131 0.812759 5 C px 160 0.786046 6 C px
Vector 37 Occ=0.000000D+00 E= 1.741381D-02
MO Center= 2.8D+00, 3.9D-02, -1.7D+00, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.530469 8 Na px 222 1.492561 8 Na px
101 -0.690539 4 C s 73 0.512657 3 C px
228 -0.479448 8 Na pz 244 0.474583 9 H s
43 0.396549 2 C s 209 -0.391818 8 Na s
131 0.354639 5 C px 72 -0.330051 3 C s
Vector 38 Occ=0.000000D+00 E= 2.406891D-02
MO Center= 1.4D+00, 2.5D-02, -1.7D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.396816 1 C s 102 -2.520102 4 C px
130 -2.098456 5 C s 72 -2.071632 3 C s
224 1.996465 8 Na pz 45 1.510788 2 C py
161 -1.393801 6 C py 228 -1.376887 8 Na pz
73 1.263545 3 C px 131 1.225219 5 C px
Vector 39 Occ=0.000000D+00 E= 2.629414D-02
MO Center= -4.0D-01, -2.5D-02, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.690346 8 Na py 159 0.671971 6 C s
133 0.602683 5 C pz 75 -0.548080 3 C pz
264 0.544685 11 H s 43 -0.511335 2 C s
227 0.513259 8 Na py 162 -0.510548 6 C pz
46 0.485673 2 C pz 274 -0.459670 12 H s
Vector 40 Occ=0.000000D+00 E= 3.387472D-02
MO Center= -5.1D-01, -3.4D-01, -1.6D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.777120 13 H s 130 -3.409161 5 C s
72 3.315024 3 C s 159 -3.292296 6 C s
254 -3.216565 10 H s 44 -2.844126 2 C px
264 -2.698796 11 H s 274 2.662010 12 H s
160 2.574513 6 C px 16 -2.558266 1 C py
Vector 41 Occ=0.000000D+00 E= 3.486743D-02
MO Center= -3.0D-02, 1.5D-01, -4.3D-01, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.604897 4 C s 43 4.285660 2 C s
244 -3.886836 9 H s 159 3.271075 6 C s
15 -3.052094 1 C px 254 -2.196810 10 H s
132 2.061301 5 C py 74 -1.554059 3 C py
274 1.551372 12 H s 284 -1.338706 13 H s
Vector 42 Occ=0.000000D+00 E= 4.539599D-02
MO Center= -4.6D-01, 2.1D-02, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.964063 4 C s 15 4.660636 1 C px
14 4.584947 1 C s 274 -4.024978 12 H s
159 -4.000019 6 C s 244 3.974333 9 H s
43 -3.915069 2 C s 264 -3.915344 11 H s
132 -3.060749 5 C py 74 3.035277 3 C py
Vector 43 Occ=0.000000D+00 E= 4.659393D-02
MO Center= -2.1D-01, -4.1D-04, 7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.876029 4 C s 14 4.721044 1 C s
15 3.211521 1 C px 274 -3.165833 12 H s
264 -2.857937 11 H s 102 -2.463397 4 C px
244 2.175110 9 H s 132 -1.976465 5 C py
74 1.896018 3 C py 131 1.527939 5 C px
Vector 44 Occ=0.000000D+00 E= 5.711124D-02
MO Center= -3.7D-01, -1.1D-03, 3.4D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.992469 2 C s 159 -10.976173 6 C s
274 7.680819 12 H s 264 -7.507287 11 H s
131 -7.130804 5 C px 73 6.703076 3 C px
72 -5.775654 3 C s 284 -5.586489 13 H s
130 5.498701 5 C s 74 5.272643 3 C py
Vector 45 Occ=0.000000D+00 E= 6.284097D-02
MO Center= 1.4D+00, 1.0D-01, -1.6D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.345041 9 H s 254 -3.749964 10 H s
15 3.483101 1 C px 284 -3.274764 13 H s
209 2.552130 8 Na s 45 2.492779 2 C py
264 2.279663 11 H s 130 -2.260297 5 C s
102 -2.233999 4 C px 161 -2.194889 6 C py
Vector 46 Occ=0.000000D+00 E= 7.464856D-02
MO Center= -2.0D-01, -1.3D-01, -5.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.117947 10 H s 284 -4.083932 13 H s
274 3.944940 12 H s 244 3.900732 9 H s
264 3.685113 11 H s 209 -3.058395 8 Na s
45 2.772477 2 C py 161 -2.699720 6 C py
132 2.583096 5 C py 130 -2.474871 5 C s
Vector 47 Occ=0.000000D+00 E= 7.826936D-02
MO Center= 2.9D+00, 9.8D-02, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.679298 8 Na py 43 -2.222681 2 C s
220 -1.541787 8 Na py 227 -1.316924 8 Na py
264 -1.216499 11 H s 159 1.175176 6 C s
72 1.017605 3 C s 101 0.922406 4 C s
74 0.910978 3 C py 73 -0.757072 3 C px
Vector 48 Occ=0.000000D+00 E= 7.963179D-02
MO Center= 2.6D+00, 2.1D-02, -2.1D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.795907 4 C s 14 4.198097 1 C s
72 -2.808415 3 C s 130 -2.649158 5 C s
15 2.444203 1 C px 222 -2.428171 8 Na px
244 2.433447 9 H s 159 -2.365812 6 C s
284 -2.019423 13 H s 254 -1.996693 10 H s
Vector 49 Occ=0.000000D+00 E= 9.174899D-02
MO Center= 5.8D-01, 7.1D-03, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.615435 1 C s 72 -7.713571 3 C s
130 -6.702496 5 C s 102 -6.481810 4 C px
45 3.726982 2 C py 73 3.366323 3 C px
161 -3.265042 6 C py 15 3.117079 1 C px
131 3.123315 5 C px 104 2.923490 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.829744D-02
MO Center= 1.1D+00, 3.2D-02, -9.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.585727 4 C s 14 6.523776 1 C s
159 -4.439356 6 C s 43 -3.946632 2 C s
130 -2.995229 5 C s 15 2.646590 1 C px
72 -2.207607 3 C s 208 -2.060257 8 Na s
284 -2.057434 13 H s 254 -1.950460 10 H s
Vector 51 Occ=0.000000D+00 E= 1.037979D-01
MO Center= 6.3D-01, 3.2D-03, -1.4D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.553184 8 Na s 101 3.151618 4 C s
159 -2.973683 6 C s 43 -2.133238 2 C s
14 -1.859395 1 C s 264 -1.751364 11 H s
274 -1.734871 12 H s 254 1.489863 10 H s
224 1.479859 8 Na pz 284 1.459948 13 H s
Vector 52 Occ=0.000000D+00 E= 1.054329D-01
MO Center= -3.6D-01, -3.3D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.791439 2 C s 159 -4.511005 6 C s
130 -4.424414 5 C s 72 3.961400 3 C s
16 -3.213086 1 C py 161 -2.249608 6 C py
45 -2.213136 2 C py 103 -2.132739 4 C py
132 1.781696 5 C py 160 1.769704 6 C px
Vector 53 Occ=0.000000D+00 E= 1.169645D-01
MO Center= 2.5D-01, 4.6D-04, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.485692 1 C s 101 14.401005 4 C s
72 -10.271750 3 C s 130 -9.675931 5 C s
102 -9.256956 4 C px 159 -6.378767 6 C s
15 6.165796 1 C px 43 -5.989967 2 C s
45 5.210149 2 C py 161 -4.875843 6 C py
Vector 54 Occ=0.000000D+00 E= 1.289422D-01
MO Center= -1.2D+00, 2.5D-02, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.110800 6 C s 43 -5.841041 2 C s
103 4.095837 4 C py 160 3.332599 6 C px
44 -3.206154 2 C px 72 3.067909 3 C s
284 2.988155 13 H s 161 2.666324 6 C py
254 -2.444841 10 H s 101 -2.424810 4 C s
Vector 55 Occ=0.000000D+00 E= 1.369360D-01
MO Center= -1.8D+00, -1.5D-01, 6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.225648 4 C s 43 -20.314166 2 C s
159 -20.287593 6 C s 15 10.517901 1 C px
244 8.938803 9 H s 132 -8.232398 5 C py
14 7.788674 1 C s 74 7.337872 3 C py
73 -6.786374 3 C px 131 -5.869086 5 C px
Vector 56 Occ=0.000000D+00 E= 1.445936D-01
MO Center= -9.6D-01, -2.3D-02, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.314416 5 C s 72 22.596866 3 C s
44 -13.527580 2 C px 160 13.463411 6 C px
16 -11.215754 1 C py 73 -6.282822 3 C px
254 -6.310042 10 H s 131 6.247683 5 C px
284 5.881265 13 H s 43 -5.584481 2 C s
Vector 57 Occ=0.000000D+00 E= 1.469530D-01
MO Center= -7.7D-01, -3.8D-01, 1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.900444 6 C py 45 6.278122 2 C py
284 6.118087 13 H s 130 5.780621 5 C s
254 -4.894045 10 H s 43 4.588818 2 C s
72 -4.265791 3 C s 159 -4.249289 6 C s
131 -3.242351 5 C px 73 3.022938 3 C px
Vector 58 Occ=0.000000D+00 E= 1.482044D-01
MO Center= -1.5D+00, 1.5D-01, 2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.731166 1 C px 244 5.749701 9 H s
254 3.985538 10 H s 131 3.297429 5 C px
101 -3.211750 4 C s 73 3.138655 3 C px
45 -2.976817 2 C py 74 2.878177 3 C py
274 -2.891555 12 H s 264 -2.813999 11 H s
Vector 59 Occ=0.000000D+00 E= 1.543884D-01
MO Center= -9.6D-01, -2.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.034869 1 C s 101 21.298994 4 C s
130 -16.317984 5 C s 43 -12.838184 2 C s
15 11.993620 1 C px 72 -11.467580 3 C s
45 8.348226 2 C py 102 -8.318263 4 C px
131 7.201036 5 C px 244 6.764162 9 H s
Vector 60 Occ=0.000000D+00 E= 1.553557D-01
MO Center= 4.4D-01, -5.3D-04, 7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 5.775870 12 H s 264 4.835027 11 H s
131 -4.432440 5 C px 72 -3.543115 3 C s
159 -3.509035 6 C s 15 -3.425927 1 C px
104 -3.397767 4 C pz 133 3.344060 5 C pz
14 -3.060003 1 C s 75 2.852327 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.576130D-01
MO Center= 3.6D-01, 2.1D-01, -9.4D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.136323 6 C s 43 44.977642 2 C s
72 -29.977497 3 C s 130 27.571918 5 C s
73 23.374659 3 C px 131 -23.404855 5 C px
44 16.312373 2 C px 160 -15.245448 6 C px
103 -13.820677 4 C py 264 -11.983643 11 H s
Vector 62 Occ=0.000000D+00 E= 1.647410D-01
MO Center= -5.0D-01, 5.5D-04, 7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.616313 6 C s 43 10.687873 2 C s
72 -6.588857 3 C s 130 5.760688 5 C s
44 4.577895 2 C px 160 -4.504254 6 C px
132 -3.189328 5 C py 74 -2.963502 3 C py
131 -2.962650 5 C px 73 2.657860 3 C px
Vector 63 Occ=0.000000D+00 E= 1.651414D-01
MO Center= -1.2D+00, -4.6D-03, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.065945 1 C s 72 -7.463449 3 C s
15 6.527328 1 C px 73 5.218050 3 C px
46 -4.305945 2 C pz 162 -3.733781 6 C pz
43 3.307925 2 C s 130 -3.102871 5 C s
17 3.015849 1 C pz 133 3.005110 5 C pz
Vector 64 Occ=0.000000D+00 E= 1.697594D-01
MO Center= 4.1D-01, 9.5D-02, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.162738 1 C s 130 -5.773123 5 C s
72 -4.566697 3 C s 104 4.386649 4 C pz
160 4.353722 6 C px 102 3.896441 4 C px
44 3.781893 2 C px 101 -3.201386 4 C s
75 -2.776881 3 C pz 15 -2.712212 1 C px
Vector 65 Occ=0.000000D+00 E= 1.805645D-01
MO Center= -2.2D-01, 2.3D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.159374 2 C py 74 -10.007423 3 C py
72 -8.547127 3 C s 132 -7.690480 5 C py
103 7.568324 4 C py 161 7.096721 6 C py
264 6.998472 11 H s 159 6.244777 6 C s
274 -5.728085 12 H s 43 -5.316155 2 C s
Vector 66 Occ=0.000000D+00 E= 1.832190D-01
MO Center= 1.6D-01, -2.1D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.899521 1 C s 101 -10.540155 4 C s
130 -10.028726 5 C s 161 -8.371546 6 C py
72 -8.321689 3 C s 132 7.475576 5 C py
45 6.562951 2 C py 159 6.224562 6 C s
102 -5.593680 4 C px 73 5.242098 3 C px
Vector 67 Occ=0.000000D+00 E= 1.925400D-01
MO Center= -1.3D+00, 3.8D-02, 8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.010656 4 C s 15 9.472418 1 C px
244 8.344595 9 H s 44 -8.204950 2 C px
254 -8.147498 10 H s 284 -7.708733 13 H s
264 6.347076 11 H s 274 6.052821 12 H s
161 -5.828178 6 C py 45 4.793346 2 C py
Vector 68 Occ=0.000000D+00 E= 1.943353D-01
MO Center= 1.2D-02, -1.3D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.749516 5 C s 72 -17.756525 3 C s
16 17.307261 1 C py 160 -17.072536 6 C px
44 10.409005 2 C px 14 -9.693526 1 C s
131 -8.047283 5 C px 74 4.257996 3 C py
73 3.564016 3 C px 274 3.516668 12 H s
Vector 69 Occ=0.000000D+00 E= 1.992552D-01
MO Center= -7.5D-02, -3.6D-02, 3.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.444377 1 C s 72 -26.946098 3 C s
130 -17.217536 5 C s 44 16.578141 2 C px
101 -14.073280 4 C s 160 11.763359 6 C px
159 11.653532 6 C s 73 11.055296 3 C px
45 10.415356 2 C py 131 9.136549 5 C px
Vector 70 Occ=0.000000D+00 E= 2.246606D-01
MO Center= -1.0D+00, -5.3D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.771934 2 C s 159 -66.399137 6 C s
16 -35.273843 1 C py 103 -23.779879 4 C py
130 -22.755753 5 C s 72 19.265253 3 C s
160 16.352094 6 C px 161 -16.089503 6 C py
45 -15.331569 2 C py 73 13.921353 3 C px
Vector 71 Occ=0.000000D+00 E= 2.289775D-01
MO Center= -4.1D-01, -3.0D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 51.607702 4 C s 14 45.982642 1 C s
159 -33.061627 6 C s 130 -23.230176 5 C s
72 -20.497022 3 C s 43 -17.503850 2 C s
15 11.306990 1 C px 102 -9.072635 4 C px
161 -7.524642 6 C py 132 -7.474212 5 C py
Vector 72 Occ=0.000000D+00 E= 2.328485D-01
MO Center= -4.2D-01, -4.7D-02, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.570663 1 C s 101 36.459507 4 C s
72 -25.337916 3 C s 43 -19.382999 2 C s
130 -18.559391 5 C s 159 -17.100676 6 C s
15 10.848428 1 C px 102 -9.786572 4 C px
45 7.448730 2 C py 132 -5.310029 5 C py
Vector 73 Occ=0.000000D+00 E= 2.430963D-01
MO Center= 4.0D-01, 3.0D-02, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.218727 1 C s 101 -34.040354 4 C s
72 -33.714850 3 C s 130 -24.472918 5 C s
159 19.306189 6 C s 73 18.078835 3 C px
44 17.587469 2 C px 131 17.146973 5 C px
160 14.301856 6 C px 45 13.954280 2 C py
Vector 74 Occ=0.000000D+00 E= 2.519206D-01
MO Center= -3.9D-01, -5.4D-02, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -79.220628 5 C s 72 75.949554 3 C s
160 39.008036 6 C px 44 -36.838065 2 C px
159 36.367841 6 C s 43 -35.778197 2 C s
16 -35.392293 1 C py 131 28.636329 5 C px
73 -27.099746 3 C px 162 -10.498010 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.589324D-01
MO Center= 5.0D-01, 7.7D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.882468 4 C s 159 -30.161826 6 C s
43 -24.796676 2 C s 14 -19.254064 1 C s
73 -18.100343 3 C px 131 -16.895854 5 C px
44 -11.311843 2 C px 72 10.372786 3 C s
45 -9.395066 2 C py 160 -7.896559 6 C px
Vector 76 Occ=0.000000D+00 E= 2.734442D-01
MO Center= 1.7D+00, 8.4D-02, -1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.162177 4 C s 130 -21.693907 5 C s
14 18.326983 1 C s 43 -13.700124 2 C s
159 -13.509105 6 C s 44 -10.453905 2 C px
72 8.889685 3 C s 16 -8.205166 1 C py
102 -8.106770 4 C px 74 6.948835 3 C py
Vector 77 Occ=0.000000D+00 E= 2.780601D-01
MO Center= 1.7D+00, -5.2D-02, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -45.210603 5 C s 72 42.751537 3 C s
16 -24.123687 1 C py 160 23.856135 6 C px
44 -19.029152 2 C px 131 13.502909 5 C px
45 -10.842955 2 C py 161 -9.241191 6 C py
101 -8.590881 4 C s 73 -8.331627 3 C px
Vector 78 Occ=0.000000D+00 E= 2.846369D-01
MO Center= 1.3D+00, -3.8D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 65.427264 4 C s 159 -33.624352 6 C s
43 -31.496880 2 C s 14 25.482489 1 C s
72 -18.129659 3 C s 102 -16.681844 4 C px
132 -13.979383 5 C py 15 13.450233 1 C px
160 -12.884413 6 C px 74 11.543155 3 C py
Vector 79 Occ=0.000000D+00 E= 3.074726D-01
MO Center= -2.7D-01, -1.8D-02, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.489697 2 C s 159 -25.842441 6 C s
16 -14.307988 1 C py 73 10.831740 3 C px
131 -8.874665 5 C px 160 7.919586 6 C px
103 -6.997073 4 C py 44 -6.810678 2 C px
72 6.747205 3 C s 264 -6.693285 11 H s
Vector 80 Occ=0.000000D+00 E= 3.080508D-01
MO Center= 3.7D-01, -8.6D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.069882 6 C s 101 20.369949 4 C s
131 -13.374025 5 C px 14 -11.980169 1 C s
97 -9.142126 4 C s 44 -8.263136 2 C px
74 6.400620 3 C py 15 6.079406 1 C px
244 5.288778 9 H s 72 5.179391 3 C s
Vector 81 Occ=0.000000D+00 E= 3.114493D-01
MO Center= -7.2D-01, 4.0D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 41.648363 1 C s 72 -20.855071 3 C s
130 -18.154142 5 C s 45 14.278635 2 C py
43 12.601886 2 C s 73 12.162388 3 C px
161 -11.684674 6 C py 160 10.883098 6 C px
101 -10.531135 4 C s 132 10.486705 5 C py
Vector 82 Occ=0.000000D+00 E= 3.233680D-01
MO Center= -3.4D-01, -6.2D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -8.854710 6 C py 132 8.055848 5 C py
74 -7.520959 3 C py 45 7.005887 2 C py
274 6.594891 12 H s 130 -6.396535 5 C s
284 -6.342197 13 H s 264 6.300604 11 H s
254 -5.683957 10 H s 15 5.006908 1 C px
Vector 83 Occ=0.000000D+00 E= 3.321312D-01
MO Center= -1.5D+00, -6.0D-02, 6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -49.439985 5 C s 72 48.238680 3 C s
159 41.207521 6 C s 43 -40.905636 2 C s
44 -29.706345 2 C px 160 28.880809 6 C px
131 25.577991 5 C px 73 -24.469324 3 C px
16 -19.936230 1 C py 103 13.569890 4 C py
Vector 84 Occ=0.000000D+00 E= 3.340571D-01
MO Center= 1.5D-01, -5.1D-02, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.197523 1 C s 101 31.131778 4 C s
130 -23.306917 5 C s 72 -22.361996 3 C s
15 17.936921 1 C px 159 -13.492891 6 C s
43 -12.882485 2 C s 102 -12.751935 4 C px
161 -12.154958 6 C py 45 11.686640 2 C py
Vector 85 Occ=0.000000D+00 E= 3.470612D-01
MO Center= 9.1D-01, 2.0D-01, 4.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.446785 1 C px 72 -6.204641 3 C s
160 -4.945548 6 C px 130 4.745245 5 C s
244 4.592568 9 H s 159 4.336223 6 C s
16 4.244431 1 C py 45 3.427621 2 C py
73 3.010103 3 C px 243 2.975789 9 H s
Vector 86 Occ=0.000000D+00 E= 3.490590D-01
MO Center= 1.5D+00, -3.7D-02, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.753880 6 C s 43 18.964217 2 C s
130 -17.828675 5 C s 72 15.701729 3 C s
16 -13.942933 1 C py 103 -11.720313 4 C py
161 -9.419373 6 C py 45 -9.182353 2 C py
74 8.187527 3 C py 160 7.524426 6 C px
Vector 87 Occ=0.000000D+00 E= 3.777354D-01
MO Center= 3.0D-01, 2.0D-02, -8.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.217613 1 C s 101 36.438045 4 C s
15 18.599024 1 C px 130 -17.737225 5 C s
72 -17.389840 3 C s 43 -16.970770 2 C s
159 -15.882839 6 C s 244 8.778858 9 H s
188 -7.596966 7 O s 132 -7.053146 5 C py
Vector 88 Occ=0.000000D+00 E= 3.814143D-01
MO Center= 1.5D+00, 1.0D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.407421 1 C s 72 -19.559560 3 C s
73 12.697656 3 C px 159 -10.398542 6 C s
44 9.344856 2 C px 43 7.413492 2 C s
74 7.301272 3 C py 264 -7.233033 11 H s
15 5.858144 1 C px 16 5.872621 1 C py
Vector 89 Occ=0.000000D+00 E= 3.823308D-01
MO Center= -3.3D-01, -4.4D-02, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.935602 5 C s 159 -22.920547 6 C s
43 21.327441 2 C s 72 -19.719999 3 C s
131 -19.508930 5 C px 160 -14.191883 6 C px
73 12.791758 3 C px 103 -11.124953 4 C py
16 11.059760 1 C py 44 10.852367 2 C px
Vector 90 Occ=0.000000D+00 E= 4.130734D-01
MO Center= 8.7D-02, -1.5D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.140033 6 C s 101 15.708874 4 C s
161 -9.838569 6 C py 14 7.078426 1 C s
45 -5.933457 2 C py 130 -5.403103 5 C s
284 -5.376610 13 H s 68 -4.909131 3 C s
103 -4.706765 4 C py 43 4.660124 2 C s
Vector 91 Occ=0.000000D+00 E= 4.135214D-01
MO Center= 8.3D-01, 2.0D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.430231 4 C s 43 -18.260290 2 C s
14 15.743208 1 C s 159 -9.229438 6 C s
188 -8.541606 7 O s 72 -8.043059 3 C s
45 7.967886 2 C py 73 -4.840027 3 C px
254 -4.823821 10 H s 131 -4.570792 5 C px
Vector 92 Occ=0.000000D+00 E= 4.416477D-01
MO Center= -9.8D-01, -4.4D-02, 5.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.988424 4 C s 159 -5.800411 6 C s
10 5.535992 1 C s 43 -4.751195 2 C s
39 3.765049 2 C s 155 3.532881 6 C s
72 -3.260634 3 C s 126 3.111159 5 C s
68 2.953653 3 C s 160 -2.459496 6 C px
Vector 93 Occ=0.000000D+00 E= 4.428645D-01
MO Center= 1.6D+00, 7.0D-02, -7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.651109 5 C s 72 30.416228 3 C s
16 -14.240839 1 C py 44 -13.457558 2 C px
160 13.503829 6 C px 73 -12.178023 3 C px
131 11.778578 5 C px 43 -9.757185 2 C s
159 8.392605 6 C s 45 -7.776878 2 C py
Vector 94 Occ=0.000000D+00 E= 4.515419D-01
MO Center= -1.4D-01, 1.3D-02, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.277134 4 C s 14 31.736550 1 C s
159 -16.065686 6 C s 102 -15.419506 4 C px
43 -15.226436 2 C s 72 -13.502932 3 C s
130 -11.885689 5 C s 15 11.237935 1 C px
161 -8.965144 6 C py 45 8.879273 2 C py
Vector 95 Occ=0.000000D+00 E= 4.792648D-01
MO Center= 2.7D-01, -3.2D-02, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.259085 1 C s 130 -8.537499 5 C s
101 8.006947 4 C s 102 -7.539710 4 C px
68 -6.892967 3 C s 159 -6.736356 6 C s
155 4.184330 6 C s 131 3.472466 5 C px
161 -3.377582 6 C py 73 2.772985 3 C px
Vector 96 Occ=0.000000D+00 E= 4.802106D-01
MO Center= -5.8D-01, 1.4D-02, 3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.228901 3 C s 43 8.051134 2 C s
126 6.728287 5 C s 39 -5.560641 2 C s
101 -5.040207 4 C s 14 -4.929807 1 C s
130 -4.413262 5 C s 16 -3.817009 1 C py
155 3.811994 6 C s 102 3.552126 4 C px
Vector 97 Occ=0.000000D+00 E= 5.103343D-01
MO Center= 8.1D-02, 1.5D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.820980 1 C s 97 11.273933 4 C s
130 -11.057402 5 C s 101 -10.062119 4 C s
131 9.373748 5 C px 159 7.833591 6 C s
73 7.733657 3 C px 160 7.549976 6 C px
43 6.748470 2 C s 72 -5.946883 3 C s
center of mass
--------------
x = 0.45535072 y = 0.00840912 z = -0.15818199
moments of inertia (a.u.)
------------------
744.724318760526 -32.294332294142 662.855514974873
-32.294332294142 1693.576029370208 20.404029114274
662.855514974873 20.404029114274 1577.097316625952
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.413810 -7.707336 -7.707336 17.828482
1 0 1 0 -0.021236 -0.080812 -0.080812 0.140389
1 0 0 1 -3.067113 0.588571 0.588571 -4.244254
2 2 0 0 -21.338579 -342.373582 -342.373582 663.408584
2 1 1 0 -0.169098 -8.076354 -8.076354 15.983609
2 1 0 1 -16.741947 160.530119 160.530119 -337.802184
2 0 2 0 -34.053617 -111.769807 -111.769807 189.485996
2 0 1 1 -0.302547 5.188218 5.188218 -10.678983
2 0 0 2 -24.082503 -119.229513 -119.229513 214.376523
Line search:
step= 1.00 grad=-2.2D-04 hess= 7.9D-05 energy= -469.301517 mode=downhill
new step= 1.37 predicted energy= -469.301528
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.17396431 -0.11406234 0.86928006
2 C 6.0000 -1.55333849 1.12042534 0.69401991
3 C 6.0000 -0.21494119 1.20502948 0.33591922
4 C 6.0000 0.57566691 0.04673040 0.14073149
5 C 6.0000 -0.07582536 -1.19585047 0.33352445
6 C 6.0000 -1.41502190 -1.26815847 0.69212446
7 O 8.0000 1.84678714 0.11969200 -0.21206930
8 Na 11.0000 2.76466930 0.06132944 -2.02225104
9 H 1.0000 -3.21833563 -0.17486095 1.14274717
10 H 1.0000 -2.12451095 2.03082752 0.83173469
11 H 1.0000 0.26353368 2.17064365 0.22462396
12 H 1.0000 0.51161251 -2.09985030 0.22320197
13 H 1.0000 -1.87650735 -2.23886047 0.82931178
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 337.5219846955
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
18.1355218085 0.1601409970 -4.3389973589
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.24855E-07
Largest S eigenvalue : 9.54173E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.25D-07 9.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 19391.6
Time prior to 1st pass: 19391.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3014878675 -8.07D+02 2.76D-04 2.19D-04 19457.4
d= 0,ls=0.0,diis 2 -469.3015249406 -3.71D-05 2.74D-05 1.03D-05 19523.1
d= 0,ls=0.0,diis 3 -469.3015240077 9.33D-07 1.41D-05 2.24D-05 19588.9
d= 0,ls=0.0,diis 4 -469.3015261226 -2.11D-06 4.59D-06 1.66D-06 19654.7
d= 0,ls=0.0,diis 5 -469.3015263069 -1.84D-07 1.00D-06 4.31D-08 19720.4
Total DFT energy = -469.301526306929
One electron energy = -1315.602806307387
Coulomb energy = 566.395558092252
Exchange-Corr. energy = -57.616262787286
Nuclear repulsion energy = 337.521984695491
Numeric. integr. density = 60.000043882326
Total iterative time = 328.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247928D+00
MO Center= 2.8D+00, 6.1D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658610 8 Na s 207 0.455434 8 Na s
205 -0.276347 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185058D+00
MO Center= 2.8D+00, 6.1D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.550608 8 Na px 210 0.411123 8 Na px
215 0.309725 8 Na pz 212 0.231226 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.184714D+00
MO Center= 2.8D+00, 6.1D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631819 8 Na py 211 0.471689 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182190D+00
MO Center= 2.8D+00, 6.2D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.548931 8 Na pz 212 0.411317 8 Na pz
213 -0.309902 8 Na px 210 -0.232236 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.353252D-01
MO Center= 1.4D+00, 9.5D-02, -1.2D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.471511 7 O s 184 0.373652 7 O s
93 0.191515 4 C s 97 0.168033 4 C s
176 -0.163026 7 O s
Vector 14 Occ=2.000000D+00 E=-8.007375D-01
MO Center= -1.0D+00, -4.8D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235534 2 C s 151 0.235981 6 C s
6 0.233081 1 C s 64 0.178079 3 C s
122 0.178681 5 C s
Vector 15 Occ=2.000000D+00 E=-7.040528D-01
MO Center= -8.2D-01, -3.5D-02, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255560 2 C s 151 -0.255081 6 C s
64 0.245918 3 C s 122 -0.245728 5 C s
Vector 16 Occ=2.000000D+00 E=-6.786963D-01
MO Center= -7.8D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292016 1 C s 93 -0.234095 4 C s
64 -0.186852 3 C s 122 -0.186969 5 C s
180 0.164377 7 O s
Vector 17 Occ=2.000000D+00 E=-5.648778D-01
MO Center= -7.2D-01, -3.0D-02, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205944 2 C s 151 -0.205566 6 C s
64 -0.202620 3 C s 122 0.202881 5 C s
Vector 18 Occ=2.000000D+00 E=-5.440881D-01
MO Center= -7.8D-01, -3.4D-02, 5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246980 4 C s 6 0.214655 1 C s
Vector 19 Occ=2.000000D+00 E=-4.699380D-01
MO Center= -1.1D+00, -5.3D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.159649 1 C px
Vector 20 Occ=2.000000D+00 E=-4.181305D-01
MO Center= -6.6D-01, -6.6D-03, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184357 4 C py 8 0.168741 1 C py
152 0.161405 6 C px 36 -0.159725 2 C px
65 0.152431 3 C px
Vector 21 Occ=2.000000D+00 E=-4.169259D-01
MO Center= -4.1D-01, -3.3D-02, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.175715 4 C s
Vector 22 Occ=2.000000D+00 E=-3.794000D-01
MO Center= -8.7D-01, -3.9D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.151882 6 C py
Vector 23 Occ=2.000000D+00 E=-3.790046D-01
MO Center= 1.4D-01, 1.9D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.217125 7 O px 94 0.206050 4 C px
185 -0.188249 7 O px 7 0.153292 1 C px
177 -0.152265 7 O px
Vector 24 Occ=2.000000D+00 E=-3.498849D-01
MO Center= 2.3D-01, 2.4D-02, 2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208980 4 C pz 183 0.176615 7 O pz
187 0.162898 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.215921D-01
MO Center= -1.0D+00, -4.0D-02, 5.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172261 1 C px 152 -0.154187 6 C px
36 -0.153207 2 C px 65 0.151497 3 C px
123 0.150809 5 C px
Vector 26 Occ=2.000000D+00 E=-3.103513D-01
MO Center= -6.4D-01, -1.7D-02, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179776 1 C py 37 -0.154039 2 C py
Vector 27 Occ=2.000000D+00 E=-2.825322D-01
MO Center= -3.0D-01, -7.1D-03, 3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.227868 7 O pz 187 0.216551 7 O pz
9 -0.184200 1 C pz 179 0.157649 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.155565D-01
MO Center= -7.7D-01, -3.1D-02, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.194375 2 C pz 154 -0.193909 6 C pz
67 0.186369 3 C pz 125 -0.186328 5 C pz
42 0.163042 2 C pz 129 -0.163345 5 C pz
71 0.161988 3 C pz 158 -0.162739 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.135698D-01
MO Center= 1.4D+00, 9.1D-02, -1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.382994 7 O py 182 0.375298 7 O py
178 0.263200 7 O py 99 -0.215448 4 C py
Vector 30 Occ=2.000000D+00 E=-1.643683D-01
MO Center= -6.0D-02, 8.1D-03, 2.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.261482 4 C s 187 0.231209 7 O pz
183 0.228836 7 O pz 9 0.195602 1 C pz
13 0.188883 1 C pz 179 0.158517 7 O pz
67 -0.156409 3 C pz 125 -0.156140 5 C pz
208 -0.156348 8 Na s 71 -0.150736 3 C pz
Vector 31 Occ=0.000000D+00 E=-7.926116D-02
MO Center= 3.2D+00, 4.0D-02, -2.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.974920 8 Na s 101 -0.587261 4 C s
14 -0.347989 1 C s 209 0.303045 8 Na s
43 0.292260 2 C s 159 0.284370 6 C s
207 -0.202656 8 Na s 188 -0.201380 7 O s
221 -0.177775 8 Na pz 102 0.175196 4 C px
Vector 32 Occ=0.000000D+00 E=-1.013365D-02
MO Center= 3.0D+00, 1.5D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.278959 2 C s 159 -1.248671 6 C s
72 1.197225 3 C s 130 -1.089522 5 C s
16 -0.822603 1 C py 274 0.817303 12 H s
264 -0.810161 11 H s 103 -0.783953 4 C py
45 -0.743076 2 C py 74 0.736770 3 C py
Vector 33 Occ=0.000000D+00 E=-7.413420D-03
MO Center= 2.9D+00, 4.8D-02, -2.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.082872 1 C s 72 -0.532781 3 C s
130 -0.522193 5 C s 102 -0.455092 4 C px
226 0.432848 8 Na px 222 0.372915 8 Na px
219 0.370271 8 Na px 131 0.318053 5 C px
73 0.306181 3 C px 45 0.245815 2 C py
Vector 34 Occ=0.000000D+00 E=-1.070002D-03
MO Center= 4.6D+00, -3.4D-02, -5.3D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.495726 1 C s 209 0.983300 8 Na s
225 -0.984669 8 Na s 102 -0.949995 4 C px
72 -0.755287 3 C s 208 0.680073 8 Na s
228 0.668781 8 Na pz 130 -0.625559 5 C s
161 -0.476584 6 C py 45 0.454668 2 C py
Vector 35 Occ=0.000000D+00 E= 5.900432D-03
MO Center= 9.5D-01, 1.1D-01, 4.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.105904 1 C s 102 -1.298565 4 C px
72 -1.260035 3 C s 130 -1.236287 5 C s
225 1.097352 8 Na s 15 0.797169 1 C px
159 -0.737375 6 C s 73 0.721451 3 C px
131 0.661645 5 C px 101 0.607361 4 C s
Vector 36 Occ=0.000000D+00 E= 1.629916D-02
MO Center= 2.3D+00, 9.2D-02, -1.8D+00, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.863806 3 C s 130 -1.863999 5 C s
227 -1.576716 8 Na py 223 1.255463 8 Na py
43 -1.059059 2 C s 159 0.982551 6 C s
73 -0.849862 3 C px 44 -0.825805 2 C px
131 0.815804 5 C px 160 0.793554 6 C px
Vector 37 Occ=0.000000D+00 E= 1.747379D-02
MO Center= 2.8D+00, 4.1D-02, -1.7D+00, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.525824 8 Na px 222 1.491594 8 Na px
101 -0.645715 4 C s 73 0.516655 3 C px
228 -0.494693 8 Na pz 244 0.480664 9 H s
209 -0.391836 8 Na s 43 0.377714 2 C s
131 0.357200 5 C px 72 -0.352477 3 C s
Vector 38 Occ=0.000000D+00 E= 2.402527D-02
MO Center= 1.4D+00, 2.6D-02, -1.7D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.396400 1 C s 102 -2.514284 4 C px
130 -2.094674 5 C s 72 -2.060546 3 C s
224 1.980668 8 Na pz 45 1.507803 2 C py
161 -1.392050 6 C py 228 -1.369896 8 Na pz
73 1.267335 3 C px 131 1.225814 5 C px
Vector 39 Occ=0.000000D+00 E= 2.640648D-02
MO Center= -4.2D-01, -2.6D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.672847 8 Na py 159 0.649798 6 C s
133 0.605088 5 C pz 75 -0.553438 3 C pz
264 0.536479 11 H s 162 -0.509388 6 C pz
227 0.496402 8 Na py 43 -0.485604 2 C s
46 0.484278 2 C pz 274 -0.454268 12 H s
Vector 40 Occ=0.000000D+00 E= 3.392240D-02
MO Center= -5.0D-01, -3.5D-01, -5.4D-03, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.778409 13 H s 130 -3.442496 5 C s
72 3.329917 3 C s 159 -3.289646 6 C s
254 -3.206423 10 H s 44 -2.859968 2 C px
264 -2.699491 11 H s 274 2.654599 12 H s
160 2.588654 6 C px 16 -2.568553 1 C py
Vector 41 Occ=0.000000D+00 E= 3.488130D-02
MO Center= 1.1D-02, 1.6D-01, -4.4D-01, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.628512 4 C s 43 4.304338 2 C s
244 -3.869666 9 H s 159 3.268357 6 C s
15 -3.042780 1 C px 254 -2.206279 10 H s
132 2.064282 5 C py 274 1.554835 12 H s
74 -1.542416 3 C py 284 -1.316061 13 H s
Vector 42 Occ=0.000000D+00 E= 4.551276D-02
MO Center= -4.9D-01, 1.7D-02, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.714725 4 C s 15 4.527062 1 C px
14 4.300306 1 C s 159 -3.919187 6 C s
244 3.906460 9 H s 274 -3.909749 12 H s
43 -3.843173 2 C s 264 -3.804847 11 H s
132 -2.989627 5 C py 74 2.957818 3 C py
Vector 43 Occ=0.000000D+00 E= 4.657622D-02
MO Center= -1.9D-01, 2.8D-03, 7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.324141 4 C s 14 4.894183 1 C s
15 3.377280 1 C px 274 -3.308917 12 H s
264 -3.001733 11 H s 102 -2.530516 4 C px
244 2.311869 9 H s 132 -2.097469 5 C py
74 2.014594 3 C py 43 -1.680081 2 C s
Vector 44 Occ=0.000000D+00 E= 5.717491D-02
MO Center= -3.7D-01, -1.3D-03, 3.5D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.939601 2 C s 159 -10.926832 6 C s
274 7.654535 12 H s 264 -7.482951 11 H s
131 -7.120587 5 C px 73 6.695773 3 C px
72 -5.758649 3 C s 284 -5.580779 13 H s
130 5.484241 5 C s 74 5.249850 3 C py
Vector 45 Occ=0.000000D+00 E= 6.286442D-02
MO Center= 1.4D+00, 1.1D-01, -1.6D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.347121 9 H s 254 -3.768119 10 H s
15 3.474334 1 C px 284 -3.286174 13 H s
209 2.549703 8 Na s 45 2.513120 2 C py
264 2.298028 11 H s 102 -2.269261 4 C px
130 -2.253481 5 C s 161 -2.205261 6 C py
Vector 46 Occ=0.000000D+00 E= 7.478741D-02
MO Center= -1.9D-01, -1.3D-01, -5.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.103453 10 H s 284 -4.076983 13 H s
274 3.939381 12 H s 244 3.887847 9 H s
264 3.672016 11 H s 209 -3.052510 8 Na s
45 2.751037 2 C py 161 -2.686239 6 C py
132 2.600036 5 C py 130 -2.449155 5 C s
Vector 47 Occ=0.000000D+00 E= 7.832811D-02
MO Center= 3.0D+00, 1.0D-01, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.681553 8 Na py 43 -2.201295 2 C s
220 -1.543382 8 Na py 227 -1.317951 8 Na py
264 -1.233082 11 H s 159 1.161492 6 C s
72 1.022392 3 C s 74 0.926199 3 C py
101 0.911462 4 C s 73 -0.748818 3 C px
Vector 48 Occ=0.000000D+00 E= 7.970876D-02
MO Center= 2.6D+00, 2.5D-02, -2.1D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.599431 4 C s 14 3.979091 1 C s
72 -2.688778 3 C s 130 -2.556080 5 C s
244 2.430423 9 H s 15 2.408282 1 C px
222 -2.407369 8 Na px 159 -2.260882 6 C s
284 -2.003543 13 H s 254 -1.986015 10 H s
Vector 49 Occ=0.000000D+00 E= 9.180380D-02
MO Center= 5.8D-01, 7.0D-03, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.774230 1 C s 72 -7.796162 3 C s
130 -6.778636 5 C s 102 -6.535947 4 C px
45 3.763439 2 C py 73 3.393795 3 C px
161 -3.293588 6 C py 15 3.163417 1 C px
131 3.136377 5 C px 104 2.923282 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.832215D-02
MO Center= 1.0D+00, 2.9D-02, -9.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.484011 4 C s 14 6.481330 1 C s
159 -4.363269 6 C s 43 -3.878622 2 C s
130 -2.945178 5 C s 15 2.635071 1 C px
72 -2.152407 3 C s 284 -2.079743 13 H s
208 -2.040971 8 Na s 254 -1.970785 10 H s
Vector 51 Occ=0.000000D+00 E= 1.037735D-01
MO Center= 7.1D-01, -2.5D-03, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.573927 8 Na s 101 3.289426 4 C s
159 -3.060423 6 C s 43 -2.156427 2 C s
14 -1.813097 1 C s 264 -1.738506 11 H s
274 -1.696983 12 H s 224 1.499136 8 Na pz
222 -1.452265 8 Na px 254 1.448917 10 H s
Vector 52 Occ=0.000000D+00 E= 1.055638D-01
MO Center= -3.7D-01, -2.4D-02, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.219036 2 C s 159 -4.909613 6 C s
130 -3.998105 5 C s 72 3.538077 3 C s
16 -3.082923 1 C py 161 -2.283431 6 C py
103 -2.265260 4 C py 45 -2.217201 2 C py
132 1.831761 5 C py 74 1.708334 3 C py
Vector 53 Occ=0.000000D+00 E= 1.169290D-01
MO Center= 2.5D-01, 3.1D-04, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.440473 1 C s 101 14.213231 4 C s
72 -10.253008 3 C s 130 -9.684042 5 C s
102 -9.239586 4 C px 159 -6.301195 6 C s
15 6.149283 1 C px 43 -5.913562 2 C s
45 5.214018 2 C py 161 -4.870203 6 C py
Vector 54 Occ=0.000000D+00 E= 1.290571D-01
MO Center= -1.2D+00, 2.6D-02, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.060022 6 C s 43 -5.774467 2 C s
103 4.065675 4 C py 160 3.371219 6 C px
44 -3.227233 2 C px 72 3.127420 3 C s
284 2.970249 13 H s 161 2.600820 6 C py
101 -2.436817 4 C s 254 -2.429427 10 H s
Vector 55 Occ=0.000000D+00 E= 1.368986D-01
MO Center= -1.8D+00, -1.5D-01, 6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.222797 4 C s 43 -20.341330 2 C s
159 -20.327935 6 C s 15 10.473094 1 C px
244 8.912593 9 H s 132 -8.228500 5 C py
14 7.667788 1 C s 74 7.329299 3 C py
73 -6.809532 3 C px 131 -5.911619 5 C px
Vector 56 Occ=0.000000D+00 E= 1.446513D-01
MO Center= -9.5D-01, -1.9D-02, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.061547 5 C s 72 22.352313 3 C s
44 -13.433397 2 C px 160 13.372840 6 C px
16 -11.202037 1 C py 254 -6.294088 10 H s
73 -6.168890 3 C px 131 6.125503 5 C px
284 5.855204 13 H s 43 -5.344767 2 C s
Vector 57 Occ=0.000000D+00 E= 1.469693D-01
MO Center= -7.7D-01, -4.0D-01, 1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.900845 6 C py 45 6.222619 2 C py
284 6.187859 13 H s 130 5.310901 5 C s
254 -4.892774 10 H s 43 4.119913 2 C s
72 -3.885094 3 C s 159 -3.840380 6 C s
131 -2.940998 5 C px 73 2.817759 3 C px
Vector 58 Occ=0.000000D+00 E= 1.481269D-01
MO Center= -1.5D+00, 1.7D-01, 2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.735222 1 C px 244 5.746078 9 H s
254 4.025001 10 H s 131 3.308752 5 C px
101 -3.120132 4 C s 73 3.100726 3 C px
45 -3.001118 2 C py 274 -2.858735 12 H s
74 2.841663 3 C py 264 -2.737938 11 H s
Vector 59 Occ=0.000000D+00 E= 1.544275D-01
MO Center= -9.5D-01, -1.9D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.443089 1 C s 101 20.796521 4 C s
130 -16.399481 5 C s 43 -12.778070 2 C s
72 -11.781764 3 C s 15 11.465283 1 C px
45 8.129569 2 C py 102 -8.158027 4 C px
131 6.563198 5 C px 244 6.533300 9 H s
Vector 60 Occ=0.000000D+00 E= 1.554695D-01
MO Center= 4.5D-01, -7.2D-02, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.159444 1 C s 274 -6.692054 12 H s
131 5.627056 5 C px 101 5.482331 4 C s
264 -5.135388 11 H s 15 5.043801 1 C px
159 3.622495 6 C s 104 3.504009 4 C pz
132 -3.473418 5 C py 133 -3.481106 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.577328D-01
MO Center= 3.6D-01, 2.5D-01, -1.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.071740 6 C s 43 44.945067 2 C s
72 -30.065395 3 C s 130 27.653801 5 C s
73 23.492337 3 C px 131 -23.403039 5 C px
44 16.313703 2 C px 160 -15.272530 6 C px
103 -13.878577 4 C py 264 -12.023592 11 H s
Vector 62 Occ=0.000000D+00 E= 1.648715D-01
MO Center= -5.1D-01, 1.7D-02, 7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.947830 6 C s 43 11.084574 2 C s
72 -6.920729 3 C s 130 5.618758 5 C s
44 4.645123 2 C px 160 -4.593484 6 C px
132 -3.128270 5 C py 131 -3.010843 5 C px
73 2.961988 3 C px 74 -2.854088 3 C py
Vector 63 Occ=0.000000D+00 E= 1.650493D-01
MO Center= -1.2D+00, -3.7D-02, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.020208 1 C s 72 -7.176359 3 C s
15 6.235776 1 C px 73 4.870070 3 C px
46 -4.199968 2 C pz 162 -3.800041 6 C pz
130 -3.419239 5 C s 17 3.042843 1 C pz
133 2.905741 5 C pz 43 2.875042 2 C s
Vector 64 Occ=0.000000D+00 E= 1.695577D-01
MO Center= 4.0D-01, 1.1D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.463064 1 C s 130 -5.481868 5 C s
104 4.555696 4 C pz 160 4.369380 6 C px
72 -4.085102 3 C s 102 3.992474 4 C px
44 3.718094 2 C px 15 -3.055956 1 C px
101 -3.023076 4 C s 75 -2.928387 3 C pz
Vector 65 Occ=0.000000D+00 E= 1.806819D-01
MO Center= -2.2D-01, 2.2D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.099158 2 C py 74 -9.990382 3 C py
72 -8.331756 3 C s 132 -7.755104 5 C py
103 7.542798 4 C py 161 7.173533 6 C py
264 6.966820 11 H s 159 6.112648 6 C s
274 -5.766481 12 H s 43 -5.216576 2 C s
Vector 66 Occ=0.000000D+00 E= 1.835503D-01
MO Center= 1.4D-01, -2.0D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.710930 1 C s 101 -10.566940 4 C s
130 -10.318160 5 C s 72 -8.827142 3 C s
161 -8.465987 6 C py 132 7.512264 5 C py
45 6.895724 2 C py 159 6.441793 6 C s
102 -5.565882 4 C px 73 5.349359 3 C px
Vector 67 Occ=0.000000D+00 E= 1.926538D-01
MO Center= -1.3D+00, 4.0D-02, 8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.086371 4 C s 15 9.395646 1 C px
44 -8.536235 2 C px 244 8.333094 9 H s
254 -8.129481 10 H s 284 -7.675645 13 H s
264 6.335291 11 H s 274 6.016571 12 H s
161 -5.580887 6 C py 160 -5.037640 6 C px
Vector 68 Occ=0.000000D+00 E= 1.942260D-01
MO Center= 5.5D-02, -1.3D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.247850 5 C s 72 -17.606558 3 C s
16 17.083019 1 C py 160 -16.815210 6 C px
44 10.338884 2 C px 14 -9.344720 1 C s
131 -7.910034 5 C px 74 4.164435 3 C py
73 3.598040 3 C px 274 3.497400 12 H s
Vector 69 Occ=0.000000D+00 E= 1.993884D-01
MO Center= -3.7D-02, -3.3D-02, 2.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.698005 1 C s 72 -26.339987 3 C s
130 -17.191828 5 C s 44 16.264776 2 C px
101 -14.200942 4 C s 160 11.735441 6 C px
159 11.667832 6 C s 73 10.802733 3 C px
45 10.237844 2 C py 131 8.977359 5 C px
Vector 70 Occ=0.000000D+00 E= 2.247231D-01
MO Center= -1.0D+00, -5.3D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.797642 2 C s 159 -66.717097 6 C s
16 -35.225779 1 C py 103 -23.790324 4 C py
130 -22.567845 5 C s 72 19.104821 3 C s
160 16.227443 6 C px 161 -16.064754 6 C py
45 -15.334449 2 C py 73 13.936158 3 C px
Vector 71 Occ=0.000000D+00 E= 2.289946D-01
MO Center= -3.8D-01, -3.0D-02, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 52.109008 4 C s 14 49.178770 1 C s
159 -32.849795 6 C s 130 -24.597916 5 C s
72 -22.318117 3 C s 43 -18.279272 2 C s
15 11.829658 1 C px 102 -9.560907 4 C px
161 -7.922340 6 C py 132 -7.421375 5 C py
Vector 72 Occ=0.000000D+00 E= 2.328074D-01
MO Center= -4.4D-01, -4.8D-02, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.802867 1 C s 101 33.550436 4 C s
72 -23.853054 3 C s 43 -18.150377 2 C s
130 -17.217091 5 C s 159 -15.383180 6 C s
15 10.182092 1 C px 102 -9.207047 4 C px
45 7.084177 2 C py 132 -4.944960 5 C py
Vector 73 Occ=0.000000D+00 E= 2.433379D-01
MO Center= 4.3D-01, 3.1D-02, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.403593 1 C s 101 -34.281891 4 C s
72 -33.874061 3 C s 130 -24.525606 5 C s
159 19.392247 6 C s 73 18.236825 3 C px
44 17.672628 2 C px 131 17.217009 5 C px
160 14.317452 6 C px 45 14.014784 2 C py
Vector 74 Occ=0.000000D+00 E= 2.511469D-01
MO Center= -3.9D-01, -5.5D-02, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -78.759387 5 C s 72 75.534640 3 C s
160 38.914731 6 C px 44 -36.695047 2 C px
159 36.264024 6 C s 16 -35.343802 1 C py
43 -35.495811 2 C s 131 28.578218 5 C px
73 -27.004422 3 C px 162 -10.631374 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.585555D-01
MO Center= 4.9D-01, 7.3D-02, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.288862 4 C s 159 -30.400868 6 C s
43 -25.019871 2 C s 14 -18.451067 1 C s
73 -17.984812 3 C px 131 -16.880619 5 C px
44 -11.141911 2 C px 72 9.842156 3 C s
45 -9.201519 2 C py 160 -7.891691 6 C px
Vector 76 Occ=0.000000D+00 E= 2.734775D-01
MO Center= 1.7D+00, 7.1D-02, -1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.847934 4 C s 130 -19.139827 5 C s
14 17.558753 1 C s 159 -14.081537 6 C s
43 -13.901994 2 C s 44 -9.668117 2 C px
102 -8.042234 4 C px 72 7.124151 3 C s
16 -7.067121 1 C py 74 6.815202 3 C py
Vector 77 Occ=0.000000D+00 E= 2.791101D-01
MO Center= 1.7D+00, -1.1D-02, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -48.363391 5 C s 72 44.467012 3 C s
16 -25.589618 1 C py 160 24.660404 6 C px
44 -20.714264 2 C px 131 13.697810 5 C px
45 -11.295234 2 C py 161 -10.010375 6 C py
73 -9.107040 3 C px 133 -6.384913 5 C pz
Vector 78 Occ=0.000000D+00 E= 2.843863D-01
MO Center= 1.3D+00, -5.8D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 65.630939 4 C s 159 -33.799933 6 C s
43 -31.697243 2 C s 14 25.744797 1 C s
72 -19.616380 3 C s 102 -16.771326 4 C px
132 -14.206029 5 C py 160 -13.604153 6 C px
15 13.467343 1 C px 74 11.423116 3 C py
Vector 79 Occ=0.000000D+00 E= 3.075131D-01
MO Center= 1.9D-01, 5.6D-02, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.637579 2 C s 159 -15.047846 6 C s
101 -12.578179 4 C s 73 11.656799 3 C px
16 -11.425177 1 C py 160 9.295282 6 C px
97 7.305510 4 C s 130 -6.487575 5 C s
132 6.226302 5 C py 103 -5.231471 4 C py
Vector 80 Occ=0.000000D+00 E= 3.079944D-01
MO Center= -5.7D-04, -1.6D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.641380 6 C s 101 -17.689097 4 C s
131 15.976044 5 C px 43 -12.406652 2 C s
14 12.333036 1 C s 44 10.180167 2 C px
16 9.007110 1 C py 74 -8.361163 3 C py
72 -7.191330 3 C s 97 6.810247 4 C s
Vector 81 Occ=0.000000D+00 E= 3.116401D-01
MO Center= -7.3D-01, 4.7D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.368935 1 C s 72 -21.380412 3 C s
130 -18.285021 5 C s 45 14.510307 2 C py
43 12.306240 2 C s 73 12.252974 3 C px
161 -11.767813 6 C py 160 10.761862 6 C px
132 10.297801 5 C py 101 -10.125727 4 C s
Vector 82 Occ=0.000000D+00 E= 3.235438D-01
MO Center= -4.1D-01, -7.4D-02, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.132960 6 C py 132 -8.103457 5 C py
74 7.531628 3 C py 45 -7.278113 2 C py
130 6.645415 5 C s 274 -6.628494 12 H s
284 6.536004 13 H s 264 -6.299365 11 H s
254 5.845536 10 H s 15 -5.437122 1 C px
Vector 83 Occ=0.000000D+00 E= 3.321180D-01
MO Center= -1.4D+00, -5.5D-02, 6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.214220 5 C s 72 48.769061 3 C s
159 41.384196 6 C s 43 -41.155808 2 C s
44 -30.013842 2 C px 160 29.235347 6 C px
131 25.927727 5 C px 73 -24.737948 3 C px
16 -20.285269 1 C py 103 13.642118 4 C py
Vector 84 Occ=0.000000D+00 E= 3.339142D-01
MO Center= 1.1D-01, -5.7D-02, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.961479 1 C s 101 31.547639 4 C s
130 -22.407592 5 C s 72 -21.862703 3 C s
15 17.908845 1 C px 159 -13.896914 6 C s
43 -12.935294 2 C s 102 -12.486712 4 C px
161 -11.796987 6 C py 45 11.259517 2 C py
Vector 85 Occ=0.000000D+00 E= 3.475081D-01
MO Center= 1.0D+00, 2.9D-01, -3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.342289 3 C s 130 -7.773137 5 C s
159 -7.645330 6 C s 15 -6.464145 1 C px
16 -6.387320 1 C py 160 5.959023 6 C px
43 4.846992 2 C s 45 -4.621033 2 C py
103 -4.142425 4 C py 244 -4.085410 9 H s
Vector 86 Occ=0.000000D+00 E= 3.488414D-01
MO Center= 1.5D+00, -1.2D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.749348 6 C s 43 18.443467 2 C s
130 -16.463484 5 C s 72 14.409975 3 C s
16 -12.977273 1 C py 103 -11.149841 4 C py
161 -9.005923 6 C py 45 -8.550209 2 C py
74 8.043138 3 C py 44 -6.954870 2 C px
Vector 87 Occ=0.000000D+00 E= 3.777112D-01
MO Center= 3.6D-01, 2.2D-02, -7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.531062 1 C s 101 36.240180 4 C s
15 18.405537 1 C px 130 -17.495166 5 C s
72 -17.115481 3 C s 43 -16.845538 2 C s
159 -15.852065 6 C s 244 8.723668 9 H s
188 -7.604581 7 O s 45 7.033135 2 C py
Vector 88 Occ=0.000000D+00 E= 3.815973D-01
MO Center= 1.1D+00, 9.9D-02, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.106471 3 C s 14 21.725289 1 C s
73 14.709953 3 C px 159 -14.084637 6 C s
44 10.888379 2 C px 43 9.995734 2 C s
74 8.941438 3 C py 264 -8.288464 11 H s
16 7.569559 1 C py 103 -6.478578 4 C py
Vector 89 Occ=0.000000D+00 E= 3.823423D-01
MO Center= -2.8D-03, -4.6D-02, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.865561 5 C s 159 -20.636540 6 C s
43 20.015284 2 C s 131 -19.246382 5 C px
72 -16.011972 3 C s 160 -13.753166 6 C px
14 -11.768952 1 C s 73 10.534978 3 C px
103 -10.221130 4 C py 16 10.076822 1 C py
Vector 90 Occ=0.000000D+00 E= 4.130466D-01
MO Center= 5.3D-01, -1.5D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.515758 4 C s 159 -19.232561 6 C s
14 12.336237 1 C s 161 -9.158365 6 C py
188 -7.009047 7 O s 130 -5.906081 5 C s
284 -5.332225 13 H s 131 -5.131220 5 C px
68 -4.097966 3 C s 103 -3.689140 4 C py
Vector 91 Occ=0.000000D+00 E= 4.134232D-01
MO Center= 3.8D-01, 2.0D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.898452 4 C s 43 -18.467692 2 C s
14 11.359932 1 C s 45 9.637221 2 C py
72 -7.407276 3 C s 188 -6.179971 7 O s
254 -5.517969 10 H s 126 -4.485248 5 C s
73 -4.086685 3 C px 161 3.574855 6 C py
Vector 92 Occ=0.000000D+00 E= 4.416200D-01
MO Center= -9.9D-01, -4.5D-02, 5.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.182657 4 C s 159 -6.158033 6 C s
10 5.610781 1 C s 43 -5.353434 2 C s
39 3.797767 2 C s 155 3.619953 6 C s
72 -3.159898 3 C s 126 3.045013 5 C s
14 2.928445 1 C s 68 2.905619 3 C s
Vector 93 Occ=0.000000D+00 E= 4.432560D-01
MO Center= 1.7D+00, 7.1D-02, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.949010 5 C s 72 30.555939 3 C s
16 -14.350561 1 C py 44 -13.616893 2 C px
160 13.625353 6 C px 73 -12.284210 3 C px
131 11.935500 5 C px 43 -10.020181 2 C s
159 8.557682 6 C s 45 -7.734784 2 C py
Vector 94 Occ=0.000000D+00 E= 4.507658D-01
MO Center= -1.4D-01, 1.5D-02, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.062366 4 C s 14 31.499247 1 C s
159 -16.054578 6 C s 102 -15.426490 4 C px
43 -15.112649 2 C s 72 -13.598907 3 C s
130 -11.588998 5 C s 15 11.191583 1 C px
45 8.877686 2 C py 161 -8.845328 6 C py
Vector 95 Occ=0.000000D+00 E= 4.792902D-01
MO Center= 3.2D-01, -2.3D-02, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.620449 1 C s 101 8.650621 4 C s
130 -8.145859 5 C s 102 -7.822843 4 C px
68 -6.562825 3 C s 159 -6.589939 6 C s
155 3.745198 6 C s 131 3.428448 5 C px
161 -3.368550 6 C py 126 -3.229934 5 C s
Vector 96 Occ=0.000000D+00 E= 4.803616D-01
MO Center= -6.5D-01, 4.3D-03, 3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.197874 3 C s 43 7.832576 2 C s
126 6.423212 5 C s 39 -5.501373 2 C s
130 -5.383816 5 C s 101 -4.269394 4 C s
155 4.223429 6 C s 16 -4.060187 1 C py
14 -3.906897 1 C s 159 -3.315585 6 C s
Vector 97 Occ=0.000000D+00 E= 5.109556D-01
MO Center= 1.0D-01, 1.5D-02, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.156523 1 C s 130 -11.146113 5 C s
97 11.069703 4 C s 131 9.281420 5 C px
101 -9.186312 4 C s 73 7.679340 3 C px
159 7.407089 6 C s 160 7.418177 6 C px
43 6.402908 2 C s 72 -6.127462 3 C s
center of mass
--------------
x = 0.46117208 y = 0.00878280 z = -0.15992459
moments of inertia (a.u.)
------------------
743.178418838702 -32.768552800832 667.238969905031
-32.768552800832 1702.554107722059 20.726309602486
667.238969905031 20.726309602486 1586.995541823571
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.445643 -7.844940 -7.844940 18.135522
1 0 1 0 -0.019411 -0.089776 -0.089776 0.160141
1 0 0 1 -3.045984 0.646507 0.646507 -4.338997
2 2 0 0 -20.936071 -344.779843 -344.779843 668.623616
2 1 1 0 -0.152088 -8.190084 -8.190084 16.228080
2 1 0 1 -16.822357 161.646946 161.646946 -340.116249
2 0 2 0 -34.055992 -111.678957 -111.678957 189.301922
2 0 1 1 -0.309302 5.266916 5.266916 -10.843134
2 0 0 2 -24.160584 -119.018252 -119.018252 213.875920
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.108197 -0.215547 1.642701 0.000490 0.000028 -0.000313
2 C -2.935384 2.117297 1.311507 0.000348 -0.000737 0.000851
3 C -0.406180 2.277176 0.634795 -0.001978 -0.000644 -0.001292
4 C 1.087853 0.088308 0.265944 -0.002667 0.000254 0.001889
5 C -0.143289 -2.259830 0.630270 -0.001721 0.000309 -0.001420
6 C -2.674004 -2.396472 1.307926 0.000225 0.000792 0.000894
7 O 3.489922 0.226185 -0.400753 0.005612 0.000165 0.000481
8 Na 5.224467 0.115896 -3.821500 -0.000036 -0.000105 -0.001742
9 H -6.081772 -0.330439 2.159479 -0.000135 -0.000016 -0.000075
10 H -4.014744 3.837708 1.571751 -0.000320 -0.000147 -0.000282
11 H 0.498006 4.101922 0.424478 0.000242 -0.000026 0.000633
12 H 0.966807 -3.968142 0.421791 0.000260 0.000018 0.000637
13 H -3.546085 -4.230833 1.567172 -0.000321 0.000108 -0.000260
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 169.90 |
----------------------------------------
| WALL | 0.15 | 170.32 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -469.30152631 -1.5D-04 0.00398 0.00063 0.03307 0.16217 19970.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39279 -0.00078
2 Stretch 1 6 1.39259 -0.00078
3 Stretch 1 9 1.08129 0.00011
4 Stretch 2 3 1.38806 -0.00005
5 Stretch 2 10 1.08353 0.00001
6 Stretch 3 4 1.41592 0.00021
7 Stretch 3 11 1.08339 0.00002
8 Stretch 4 5 1.41620 0.00017
9 Stretch 4 7 1.32119 0.00398
10 Stretch 4 8 3.07741 0.00208
11 Stretch 5 6 1.38826 -0.00001
12 Stretch 5 12 1.08373 0.00006
13 Stretch 6 13 1.08354 0.00001
14 Stretch 7 8 2.03044 -0.00049
15 Bend 1 2 3 121.07409 0.00025
16 Bend 1 2 10 119.59303 -0.00027
17 Bend 1 6 5 121.02546 0.00026
18 Bend 1 6 13 119.61823 -0.00028
19 Bend 2 1 6 118.40459 0.00016
20 Bend 2 1 9 120.80027 -0.00008
21 Bend 2 3 4 121.60757 0.00009
22 Bend 2 3 11 120.44250 -0.00000
23 Bend 3 2 10 119.33130 0.00002
24 Bend 3 4 5 116.24011 -0.00083
25 Bend 3 4 7 121.92758 0.00049
26 Bend 3 4 8 119.35295 0.00035
27 Bend 4 3 11 117.92794 -0.00009
28 Bend 4 5 6 121.64366 0.00007
29 Bend 4 5 12 117.94836 -0.00008
30 Bend 4 7 8 132.17590 -0.00144
31 Bend 4 8 7 18.55183 0.00122
32 Bend 5 4 7 121.83008 0.00034
33 Bend 5 4 8 115.28178 0.00020
34 Bend 5 6 13 119.35504 0.00002
35 Bend 6 1 9 120.79391 -0.00008
36 Bend 6 5 12 120.38067 0.00000
37 Bend 7 4 8 29.27227 0.00022
38 Torsion 1 2 3 4 -0.32319 -0.00011
39 Torsion 1 2 3 11 -178.58171 0.00004
40 Torsion 1 6 5 4 0.36709 0.00011
41 Torsion 1 6 5 12 178.42700 -0.00006
42 Torsion 2 1 6 5 -0.77365 -0.00007
43 Torsion 2 1 6 13 179.63863 0.00006
44 Torsion 2 3 4 5 -0.09702 0.00014
45 Torsion 2 3 4 7 179.36806 0.00013
46 Torsion 2 3 4 8 145.33842 -0.00027
47 Torsion 3 2 1 6 0.75234 0.00007
48 Torsion 3 2 1 9 -179.64694 0.00010
49 Torsion 3 4 5 6 0.07533 -0.00014
50 Torsion 3 4 5 12 -178.03003 0.00002
51 Torsion 3 4 7 8 -93.98943 0.00001
52 Torsion 3 4 8 7 103.74370 0.00044
53 Torsion 4 3 2 10 -179.86508 0.00003
54 Torsion 4 5 6 13 179.95587 -0.00002
55 Torsion 5 4 3 11 178.20369 0.00000
56 Torsion 5 4 7 8 85.44585 -0.00002
57 Torsion 5 4 8 7 -110.50412 -0.00032
58 Torsion 5 6 1 9 179.62559 -0.00009
59 Torsion 6 1 2 10 -179.70696 -0.00007
60 Torsion 6 5 4 7 -179.39031 -0.00013
61 Torsion 6 5 4 8 -146.77150 0.00018
62 Torsion 7 4 3 11 -2.33123 -0.00001
63 Torsion 7 4 5 12 2.50433 0.00003
64 Torsion 8 4 3 11 -36.36086 -0.00041
65 Torsion 8 4 5 12 35.12314 0.00035
66 Torsion 9 1 2 10 -0.10624 -0.00005
67 Torsion 9 1 6 13 0.03788 0.00004
68 Torsion 10 2 3 11 1.87640 0.00018
69 Torsion 12 5 6 13 -1.98422 -0.00019
Limiting step in negative mode 1 eval=-4.2D-03 grad=-4.1D-04 step= 9.0D-02
Restricting large step in mode 2 eval= 1.5D-03 step= 3.3D-01 new= 3.0D-01
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.82250E-07
Largest S eigenvalue : 9.56804E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.82D-07 9.57D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 19919.0
Time prior to 1st pass: 19919.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3009862608 -8.06D+02 1.16D-03 3.95D-03 19983.6
d= 0,ls=0.0,diis 2 -469.3017172919 -7.31D-04 1.15D-04 8.97D-05 20048.3
d= 0,ls=0.0,diis 3 -469.3017196138 -2.32D-06 4.53D-05 1.26D-04 20112.9
d= 0,ls=0.0,diis 4 -469.3017341472 -1.45D-05 1.34D-05 1.55D-05 20177.5
d= 0,ls=0.0,diis 5 -469.3017359565 -1.81D-06 4.10D-06 1.39D-06 20242.2
d= 0,ls=0.0,diis 6 -469.3017360950 -1.38D-07 1.48D-06 2.94D-07 20306.8
Total DFT energy = -469.301736095017
One electron energy = -1314.400309241777
Coulomb energy = 565.813434988651
Exchange-Corr. energy = -57.617412368582
Nuclear repulsion energy = 336.902550526691
Numeric. integr. density = 60.000013353762
Total iterative time = 387.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248452D+00
MO Center= 2.9D+00, 6.9D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658617 8 Na s 207 0.455427 8 Na s
205 -0.276350 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185568D+00
MO Center= 2.9D+00, 6.9D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.522780 8 Na px 210 0.390349 8 Na px
215 0.354015 8 Na pz 212 0.264339 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185244D+00
MO Center= 2.9D+00, 6.9D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631512 8 Na py 211 0.471474 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182713D+00
MO Center= 2.9D+00, 7.0D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.521627 8 Na pz 212 0.390867 8 Na pz
213 -0.354180 8 Na px 210 -0.265386 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.367896D-01
MO Center= 1.4D+00, 9.4D-02, -1.5D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.472127 7 O s 184 0.373098 7 O s
93 0.192533 4 C s 97 0.163468 4 C s
176 -0.163200 7 O s
Vector 14 Occ=2.000000D+00 E=-7.993590D-01
MO Center= -1.0D+00, -4.9D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235352 2 C s 151 0.235944 6 C s
6 0.232940 1 C s 64 0.178450 3 C s
122 0.179257 5 C s
Vector 15 Occ=2.000000D+00 E=-7.029935D-01
MO Center= -8.3D-01, -3.6D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255464 2 C s 151 -0.254615 6 C s
64 0.246022 3 C s 122 -0.246190 5 C s
Vector 16 Occ=2.000000D+00 E=-6.772007D-01
MO Center= -7.9D-01, -3.5D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291958 1 C s 93 -0.232895 4 C s
64 -0.187582 3 C s 122 -0.187338 5 C s
180 0.164095 7 O s
Vector 17 Occ=2.000000D+00 E=-5.638275D-01
MO Center= -7.2D-01, -3.1D-02, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206301 2 C s 151 -0.206297 6 C s
64 -0.202705 3 C s 122 0.202849 5 C s
Vector 18 Occ=2.000000D+00 E=-5.430360D-01
MO Center= -7.9D-01, -3.5D-02, 5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246127 4 C s 6 0.215038 1 C s
Vector 19 Occ=2.000000D+00 E=-4.688326D-01
MO Center= -1.0D+00, -5.3D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.157897 1 C px
Vector 20 Occ=2.000000D+00 E=-4.171655D-01
MO Center= -6.6D-01, 2.2D-02, 4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.182778 4 C py 8 0.167590 1 C py
36 -0.161965 2 C px 152 0.154387 6 C px
Vector 21 Occ=2.000000D+00 E=-4.166082D-01
MO Center= -3.7D-01, -6.1D-02, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.171592 4 C s 181 -0.151406 7 O px
Vector 22 Occ=2.000000D+00 E=-3.790806D-01
MO Center= 1.0D-01, 1.2D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.213734 7 O px 94 0.204956 4 C px
185 -0.185834 7 O px 7 0.150507 1 C px
Vector 23 Occ=2.000000D+00 E=-3.785334D-01
MO Center= -8.7D-01, -3.5D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.160081 6 C py
Vector 24 Occ=2.000000D+00 E=-3.490786D-01
MO Center= 2.4D-01, 2.4D-02, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210041 4 C pz 183 0.178769 7 O pz
187 0.163584 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.207680D-01
MO Center= -1.1D+00, -4.2D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173281 1 C px 152 -0.153839 6 C px
36 -0.152967 2 C px 65 0.151366 3 C px
123 0.150678 5 C px
Vector 26 Occ=2.000000D+00 E=-3.097635D-01
MO Center= -6.5D-01, -1.8D-02, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180030 1 C py 37 -0.154067 2 C py
Vector 27 Occ=2.000000D+00 E=-2.817037D-01
MO Center= -3.3D-01, -9.0D-03, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.226679 7 O pz 187 0.215355 7 O pz
9 -0.183730 1 C pz 179 0.156781 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.143647D-01
MO Center= -7.9D-01, -3.3D-02, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.193715 2 C pz 154 -0.193054 6 C pz
67 0.186058 3 C pz 125 -0.186210 5 C pz
42 0.162836 2 C pz 129 -0.163244 5 C pz
71 0.161830 3 C pz 158 -0.162444 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.133839D-01
MO Center= 1.4D+00, 9.0D-02, -1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.383195 7 O py 182 0.374947 7 O py
178 0.262939 7 O py 99 -0.222754 4 C py
Vector 30 Occ=2.000000D+00 E=-1.630460D-01
MO Center= -8.3D-02, 6.8D-03, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.229031 7 O pz 183 0.227136 7 O pz
101 0.219199 4 C s 9 0.195007 1 C pz
13 0.187397 1 C pz 179 0.157292 7 O pz
67 -0.156272 3 C pz 125 -0.155852 5 C pz
208 -0.153267 8 Na s 71 -0.150434 3 C pz
Vector 31 Occ=0.000000D+00 E=-7.960996D-02
MO Center= 3.4D+00, 5.1D-02, -2.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.974535 8 Na s 101 -0.549405 4 C s
14 -0.368896 1 C s 209 0.305519 8 Na s
43 0.271855 2 C s 159 0.260652 6 C s
207 -0.203060 8 Na s 188 -0.200237 7 O s
102 0.182417 4 C px 221 -0.171979 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.022561D-02
MO Center= 3.1D+00, 2.8D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.292206 2 C s 159 -1.271488 6 C s
72 1.158655 3 C s 130 -1.042504 5 C s
274 0.828471 12 H s 264 -0.820359 11 H s
16 -0.815220 1 C py 103 -0.773057 4 C py
45 -0.755224 2 C py 74 0.751502 3 C py
Vector 33 Occ=0.000000D+00 E=-7.596457D-03
MO Center= 3.0D+00, 5.7D-02, -2.4D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.271195 1 C s 72 -0.607496 3 C s
130 -0.604840 5 C s 102 -0.560022 4 C px
226 0.393229 8 Na px 222 0.368011 8 Na px
73 0.357798 3 C px 101 0.353375 4 C s
131 0.350062 5 C px 219 0.343666 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.267802D-03
MO Center= 5.0D+00, -7.4D-03, -5.1D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.542219 1 C s 102 -1.002504 4 C px
209 0.978722 8 Na s 225 -0.959451 8 Na s
72 -0.765865 3 C s 208 0.678506 8 Na s
130 -0.651762 5 C s 228 0.643354 8 Na pz
161 -0.491074 6 C py 226 -0.481959 8 Na px
Vector 35 Occ=0.000000D+00 E= 5.907822D-03
MO Center= 9.4D-01, 1.1D-01, 3.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.096374 1 C s 102 -1.285428 4 C px
72 -1.232283 3 C s 130 -1.227597 5 C s
225 1.125102 8 Na s 15 0.782849 1 C px
159 -0.763123 6 C s 101 0.709588 4 C s
73 0.695520 3 C px 131 0.629245 5 C px
Vector 36 Occ=0.000000D+00 E= 1.656288D-02
MO Center= 2.5D+00, 8.3D-02, -1.8D+00, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.756501 3 C s 130 -1.755831 5 C s
227 -1.604816 8 Na py 223 1.287517 8 Na py
43 -1.023118 2 C s 159 0.906363 6 C s
73 -0.895335 3 C px 44 -0.839217 2 C px
131 0.833453 5 C px 160 0.804170 6 C px
Vector 37 Occ=0.000000D+00 E= 1.774005D-02
MO Center= 2.9D+00, 5.6D-02, -1.7D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.509978 8 Na px 222 1.470367 8 Na px
228 -0.578324 8 Na pz 73 0.528543 3 C px
14 0.466619 1 C s 244 0.468309 9 H s
72 -0.435582 3 C s 209 -0.385712 8 Na s
131 0.374188 5 C px 101 -0.364141 4 C s
Vector 38 Occ=0.000000D+00 E= 2.377010D-02
MO Center= 1.4D+00, 3.6D-02, -1.6D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.353722 1 C s 102 -2.499811 4 C px
130 -2.084853 5 C s 72 -2.008136 3 C s
224 1.918746 8 Na pz 45 1.476965 2 C py
161 -1.375507 6 C py 228 -1.357154 8 Na pz
73 1.242276 3 C px 131 1.197995 5 C px
Vector 39 Occ=0.000000D+00 E= 2.720219D-02
MO Center= -5.2D-01, -3.0D-02, 3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.608389 5 C pz 223 0.582764 8 Na py
75 0.571214 3 C pz 159 -0.571666 6 C s
162 0.509854 6 C pz 264 -0.500481 11 H s
46 -0.482522 2 C pz 274 0.433258 12 H s
44 -0.430268 2 C px 227 -0.408421 8 Na py
Vector 40 Occ=0.000000D+00 E= 3.425960D-02
MO Center= -4.7D-01, -3.6D-01, 3.4D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 3.707386 13 H s 159 -3.426895 6 C s
130 -3.271433 5 C s 72 3.151724 3 C s
254 -3.124349 10 H s 44 -2.798669 2 C px
264 -2.771163 11 H s 274 2.744169 12 H s
43 2.593357 2 C s 16 -2.575317 1 C py
Vector 41 Occ=0.000000D+00 E= 3.526193D-02
MO Center= 9.4D-02, 1.8D-01, -4.4D-01, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.479777 4 C s 43 4.254754 2 C s
244 -3.812467 9 H s 159 3.162877 6 C s
15 -2.944960 1 C px 254 -2.247809 10 H s
132 2.034453 5 C py 274 1.519125 12 H s
74 -1.487727 3 C py 284 -1.345086 13 H s
Vector 42 Occ=0.000000D+00 E= 4.625066D-02
MO Center= -1.9D-01, 4.5D-02, 5.1D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.800151 4 C s 14 5.548561 1 C s
15 5.409424 1 C px 274 -4.913977 12 H s
264 -4.698346 11 H s 244 4.509385 9 H s
43 -4.133916 2 C s 159 -4.146250 6 C s
132 -3.594788 5 C py 74 3.521554 3 C py
Vector 43 Occ=0.000000D+00 E= 4.756296D-02
MO Center= -4.8D-01, -2.4D-02, 5.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.302291 1 C s 102 -1.899213 4 C px
274 -1.609333 12 H s 15 1.484444 1 C px
104 1.469166 4 C pz 264 -1.376540 11 H s
101 1.304778 4 C s 131 1.259480 5 C px
73 1.143634 3 C px 72 -1.027311 3 C s
Vector 44 Occ=0.000000D+00 E= 5.753420D-02
MO Center= -4.1D-01, -4.6D-03, 3.7D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.456754 2 C s 159 -10.454670 6 C s
274 7.514633 12 H s 264 -7.353683 11 H s
131 -7.134579 5 C px 73 6.753610 3 C px
284 -5.572354 13 H s 103 -5.428692 4 C py
254 5.095487 10 H s 44 5.069691 2 C px
Vector 45 Occ=0.000000D+00 E= 6.282015D-02
MO Center= 1.5D+00, 1.2D-01, -1.5D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.332713 9 H s 254 -3.793390 10 H s
15 3.469754 1 C px 284 -3.268057 13 H s
45 2.608950 2 C py 209 2.576929 8 Na s
102 -2.483330 4 C px 14 2.335350 1 C s
72 -2.289064 3 C s 130 -2.297288 5 C s
Vector 46 Occ=0.000000D+00 E= 7.554147D-02
MO Center= -1.2D-01, -1.5D-01, -5.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.094150 10 H s 284 -4.105753 13 H s
274 3.976127 12 H s 244 3.890193 9 H s
264 3.643142 11 H s 209 -3.046608 8 Na s
45 2.747986 2 C py 161 -2.725283 6 C py
132 2.709293 5 C py 159 2.686631 6 C s
Vector 47 Occ=0.000000D+00 E= 7.820864D-02
MO Center= 3.1D+00, 1.3D-01, -2.3D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.686223 8 Na py 43 -2.243929 2 C s
220 -1.544180 8 Na py 264 -1.368767 11 H s
227 -1.324242 8 Na py 72 1.224537 3 C s
159 1.195348 6 C s 74 1.049000 3 C py
101 0.870376 4 C s 73 -0.833922 3 C px
Vector 48 Occ=0.000000D+00 E= 7.970111D-02
MO Center= 2.8D+00, 4.5D-02, -2.0D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.562964 4 C s 14 3.083524 1 C s
244 2.425650 9 H s 222 -2.293409 8 Na px
15 2.252074 1 C px 72 -2.239232 3 C s
130 -2.211428 5 C s 254 -1.950778 10 H s
284 -1.947492 13 H s 159 -1.681633 6 C s
Vector 49 Occ=0.000000D+00 E= 9.202147D-02
MO Center= 6.4D-01, 9.0D-03, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.690396 1 C s 72 -8.219221 3 C s
130 -7.259080 5 C s 102 -6.910190 4 C px
45 3.988013 2 C py 73 3.548094 3 C px
161 -3.470759 6 C py 15 3.377624 1 C px
131 3.237558 5 C px 104 3.012756 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.822325D-02
MO Center= 8.6D-01, 2.0D-02, -9.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.345485 4 C s 14 6.801666 1 C s
159 -4.194312 6 C s 43 -3.748973 2 C s
130 -3.026159 5 C s 15 2.704820 1 C px
72 -2.294821 3 C s 284 -2.182787 13 H s
254 -2.066086 10 H s 208 -1.976482 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.038303D-01
MO Center= 9.1D-01, -1.3D-02, -1.5D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.598179 8 Na s 101 3.550673 4 C s
159 -3.285752 6 C s 43 -2.200141 2 C s
264 -1.679996 11 H s 222 -1.587347 8 Na px
274 -1.566107 12 H s 224 1.510608 8 Na pz
14 -1.448646 1 C s 208 -1.423119 8 Na s
Vector 52 Occ=0.000000D+00 E= 1.062987D-01
MO Center= -3.6D-01, -1.5D-03, -7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.463646 2 C s 159 -6.133048 6 C s
103 -2.688917 4 C py 16 -2.525616 1 C py
130 -2.478380 5 C s 161 -2.316712 6 C py
45 -2.161624 2 C py 72 2.052790 3 C s
132 1.917500 5 C py 74 1.875244 3 C py
Vector 53 Occ=0.000000D+00 E= 1.169895D-01
MO Center= 1.9D-01, -3.2D-03, 7.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.703036 1 C s 101 13.184329 4 C s
72 -9.898376 3 C s 130 -9.495345 5 C s
102 -9.022620 4 C px 15 5.823942 1 C px
159 -5.750496 6 C s 43 -5.383021 2 C s
45 5.130819 2 C py 161 -4.763291 6 C py
Vector 54 Occ=0.000000D+00 E= 1.295236D-01
MO Center= -1.1D+00, 3.4D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.344284 6 C s 43 -4.988380 2 C s
103 4.045259 4 C py 160 3.472904 6 C px
44 -3.241542 2 C px 72 2.968664 3 C s
284 2.796659 13 H s 101 -2.524803 4 C s
254 -2.256839 10 H s 161 2.221394 6 C py
Vector 55 Occ=0.000000D+00 E= 1.370318D-01
MO Center= -1.6D+00, -1.5D-01, 5.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.295746 4 C s 43 -20.157545 2 C s
159 -20.235491 6 C s 15 10.096358 1 C px
244 8.635917 9 H s 132 -8.165905 5 C py
14 7.309159 1 C s 74 7.281595 3 C py
73 -6.872807 3 C px 131 -6.028391 5 C px
Vector 56 Occ=0.000000D+00 E= 1.453135D-01
MO Center= -7.0D-01, -1.2D-03, 3.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -20.401915 5 C s 72 18.642977 3 C s
160 11.949643 6 C px 44 -11.888182 2 C px
16 -10.687410 1 C py 254 -5.409615 10 H s
73 -5.113769 3 C px 131 5.012668 5 C px
284 4.899729 13 H s 162 -4.723260 6 C pz
Vector 57 Occ=0.000000D+00 E= 1.471020D-01
MO Center= -9.0D-01, -4.5D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.901758 6 C py 284 6.831779 13 H s
45 6.063219 2 C py 254 -5.512423 10 H s
44 -3.513134 2 C px 160 2.501502 6 C px
16 -2.223489 1 C py 264 -2.171171 11 H s
159 -2.053852 6 C s 43 1.877943 2 C s
Vector 58 Occ=0.000000D+00 E= 1.482809D-01
MO Center= -1.6D+00, 2.1D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.730699 1 C px 244 5.892729 9 H s
254 4.234013 10 H s 45 -3.208097 2 C py
74 2.846922 3 C py 73 2.780289 3 C px
132 -2.775783 5 C py 131 2.747679 5 C px
274 -2.702507 12 H s 17 -2.613867 1 C pz
Vector 59 Occ=0.000000D+00 E= 1.542751D-01
MO Center= -8.0D-01, -1.2D-01, 6.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.266643 1 C s 101 19.335525 4 C s
130 -16.031721 5 C s 72 -12.939571 3 C s
43 -11.499758 2 C s 15 10.481202 1 C px
102 -7.807639 4 C px 45 7.550269 2 C py
161 -6.314812 6 C py 244 6.130905 9 H s
Vector 60 Occ=0.000000D+00 E= 1.561339D-01
MO Center= 3.7D-01, -2.1D-01, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.250686 1 C s 101 9.628874 4 C s
274 -7.953773 12 H s 131 7.760586 5 C px
15 7.669714 1 C px 43 -5.934292 2 C s
130 -5.754677 5 C s 264 -5.447801 11 H s
132 -4.347153 5 C py 244 4.052710 9 H s
Vector 61 Occ=0.000000D+00 E= 1.584781D-01
MO Center= 2.5D-01, 3.1D-01, -2.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -45.255806 6 C s 43 44.484729 2 C s
72 -28.282916 3 C s 130 25.933471 5 C s
73 24.790135 3 C px 131 -24.225299 5 C px
44 16.904925 2 C px 103 -15.927947 4 C py
160 -15.973607 6 C px 264 -11.843832 11 H s
Vector 62 Occ=0.000000D+00 E= 1.648118D-01
MO Center= -1.2D+00, -6.2D-02, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.179743 1 C s 72 -7.040486 3 C s
15 4.331708 1 C px 43 4.170357 2 C s
46 -4.102653 2 C pz 73 3.748293 3 C px
162 -3.377269 6 C pz 17 3.249846 1 C pz
130 -3.059205 5 C s 159 -2.620541 6 C s
Vector 63 Occ=0.000000D+00 E= 1.656318D-01
MO Center= -5.1D-01, -4.0D-02, 7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.059945 6 C s 43 11.185433 2 C s
72 -5.456504 3 C s 130 5.370020 5 C s
44 4.832072 2 C px 160 -4.569598 6 C px
131 -3.601471 5 C px 132 -3.222553 5 C py
74 -3.045620 3 C py 73 2.844624 3 C px
Vector 64 Occ=0.000000D+00 E= 1.688745D-01
MO Center= 2.5D-01, 1.6D-01, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.201667 4 C pz 15 -4.561046 1 C px
102 4.370928 4 C px 73 -4.286540 3 C px
14 4.207092 1 C s 160 4.195137 6 C px
130 -3.666160 5 C s 75 -3.481204 3 C pz
133 -3.443947 5 C pz 44 3.114188 2 C px
Vector 65 Occ=0.000000D+00 E= 1.812643D-01
MO Center= -2.4D-01, 2.1D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.014072 2 C py 74 -9.974853 3 C py
132 -7.954506 5 C py 103 7.537736 4 C py
161 7.539734 6 C py 72 -7.376849 3 C s
264 6.950218 11 H s 159 6.197532 6 C s
274 -5.944595 12 H s 43 -5.389279 2 C s
Vector 66 Occ=0.000000D+00 E= 1.849034D-01
MO Center= 3.7D-02, -1.9D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.313530 1 C s 130 -11.857166 5 C s
72 -10.854797 3 C s 101 -10.103264 4 C s
161 -9.074704 6 C py 45 8.159103 2 C py
132 7.785957 5 C py 159 6.800288 6 C s
73 5.610006 3 C px 102 -5.188623 4 C px
Vector 67 Occ=0.000000D+00 E= 1.935549D-01
MO Center= -1.3D+00, 9.9D-02, 8.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.856274 4 C s 44 -10.704843 2 C px
15 9.046372 1 C px 244 8.152922 9 H s
254 -8.065232 10 H s 14 -7.696311 1 C s
284 -7.246312 13 H s 264 6.359914 11 H s
73 -5.701314 3 C px 160 -5.666950 6 C px
Vector 68 Occ=0.000000D+00 E= 1.939360D-01
MO Center= 2.4D-01, -1.9D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.896999 5 C s 16 15.572558 1 C py
160 -15.633273 6 C px 72 -14.951524 3 C s
44 9.210623 2 C px 14 -7.981283 1 C s
131 -7.716105 5 C px 73 3.783208 3 C px
274 3.793867 12 H s 284 -3.753277 13 H s
Vector 69 Occ=0.000000D+00 E= 2.004119D-01
MO Center= 1.6D-01, -2.2D-02, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.701602 1 C s 72 -22.491892 3 C s
130 -16.774380 5 C s 101 -14.426260 4 C s
44 14.240143 2 C px 159 11.409865 6 C s
160 11.316758 6 C px 45 9.101943 2 C py
73 9.112520 3 C px 131 7.776626 5 C px
Vector 70 Occ=0.000000D+00 E= 2.249098D-01
MO Center= -1.1D+00, -5.1D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.745846 2 C s 159 -68.455879 6 C s
16 -34.173743 1 C py 103 -24.274426 4 C py
130 -20.898952 5 C s 72 17.249948 3 C s
161 -15.681404 6 C py 45 -14.871189 2 C py
160 14.745935 6 C px 73 14.446796 3 C px
Vector 71 Occ=0.000000D+00 E= 2.290601D-01
MO Center= -2.5D-01, -2.9D-02, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 63.035465 1 C s 101 54.063982 4 C s
130 -30.642284 5 C s 159 -30.609025 6 C s
72 -30.332878 3 C s 43 -21.995097 2 C s
15 14.085282 1 C px 102 -11.781076 4 C px
161 -9.532779 6 C py 45 8.894800 2 C py
Vector 72 Occ=0.000000D+00 E= 2.327029D-01
MO Center= -5.6D-01, -5.0D-02, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.553161 1 C s 101 16.996921 4 C s
72 -14.126211 3 C s 43 -10.586731 2 C s
130 -8.944699 5 C s 15 6.037369 1 C px
159 -6.046426 6 C s 102 -5.472549 4 C px
46 -4.564576 2 C pz 45 4.394901 2 C py
Vector 73 Occ=0.000000D+00 E= 2.443472D-01
MO Center= 6.2D-01, 5.5D-02, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.017688 1 C s 101 -35.796518 4 C s
72 -35.099337 3 C s 130 -22.554187 5 C s
73 19.537187 3 C px 159 19.340713 6 C s
44 18.617774 2 C px 131 16.826620 5 C px
45 14.423778 2 C py 160 13.326533 6 C px
Vector 74 Occ=0.000000D+00 E= 2.479266D-01
MO Center= -4.8D-01, -7.4D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -75.714069 5 C s 72 71.788270 3 C s
160 40.997386 6 C px 16 -38.085333 1 C py
44 -37.817238 2 C px 159 34.823342 6 C s
43 -32.706607 2 C s 131 30.673154 5 C px
73 -28.514761 3 C px 103 13.903107 4 C py
Vector 75 Occ=0.000000D+00 E= 2.579878D-01
MO Center= 4.3D-01, 5.8D-02, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.895840 4 C s 159 -32.253401 6 C s
43 -26.703297 2 C s 73 -17.237609 3 C px
131 -16.527794 5 C px 14 -13.477890 1 C s
44 -10.576426 2 C px 45 -8.193626 2 C py
160 -8.113854 6 C px 132 -7.950074 5 C py
Vector 76 Occ=0.000000D+00 E= 2.728569D-01
MO Center= 1.7D+00, 3.1D-02, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.437150 4 C s 14 13.448527 1 C s
159 -13.060368 6 C s 43 -12.246292 2 C s
130 -11.717879 5 C s 44 -7.493524 2 C px
102 -6.866943 4 C px 74 5.955280 3 C py
208 5.153411 8 Na s 73 -4.980341 3 C px
Vector 77 Occ=0.000000D+00 E= 2.839886D-01
MO Center= 1.5D+00, 3.5D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 50.668964 5 C s 72 -33.697737 3 C s
101 -32.468191 4 C s 16 25.058153 1 C py
44 24.760831 2 C px 14 -19.697764 1 C s
160 -19.320957 6 C px 159 16.387002 6 C s
43 15.362366 2 C s 161 12.009156 6 C py
Vector 78 Occ=0.000000D+00 E= 2.854578D-01
MO Center= 1.3D+00, -3.6D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.772119 4 C s 72 -43.634377 3 C s
159 -28.271210 6 C s 43 -27.977148 2 C s
160 -26.193850 6 C px 130 24.838712 5 C s
14 23.106489 1 C s 16 22.002675 1 C py
132 -16.418231 5 C py 102 -14.693529 4 C px
Vector 79 Occ=0.000000D+00 E= 3.068989D-01
MO Center= 9.0D-01, 7.0D-02, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.188618 4 C s 14 -14.750090 1 C s
43 -14.760541 2 C s 73 -10.346338 3 C px
97 -10.035007 4 C s 130 9.782942 5 C s
160 -9.685462 6 C px 131 -7.904894 5 C px
132 -7.172493 5 C py 159 -5.634406 6 C s
Vector 80 Occ=0.000000D+00 E= 3.089693D-01
MO Center= -3.4D-01, -1.8D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.441124 6 C s 43 -24.849551 2 C s
131 16.669365 5 C px 16 10.133729 1 C py
73 -8.910280 3 C px 14 8.578036 1 C s
101 -7.712554 4 C s 74 -7.498312 3 C py
103 7.283275 4 C py 264 6.904312 11 H s
Vector 81 Occ=0.000000D+00 E= 3.127459D-01
MO Center= -7.6D-01, 6.0D-02, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.798147 1 C s 72 -24.005987 3 C s
130 -18.739611 5 C s 45 15.891093 2 C py
73 12.590688 3 C px 161 -12.584562 6 C py
43 11.590570 2 C s 132 10.013574 5 C py
160 9.838886 6 C px 44 9.698202 2 C px
Vector 82 Occ=0.000000D+00 E= 3.248772D-01
MO Center= -5.9D-01, -9.2D-02, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.029424 6 C py 130 8.634100 5 C s
45 -7.997545 2 C py 15 -7.691155 1 C px
132 -7.335374 5 C py 284 6.971884 13 H s
74 6.649498 3 C py 72 6.588085 3 C s
254 6.237810 10 H s 274 -6.133937 12 H s
Vector 83 Occ=0.000000D+00 E= 3.321314D-01
MO Center= -1.2D+00, 9.6D-03, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 52.785672 5 C s 72 -47.526303 3 C s
43 39.419228 2 C s 159 -36.526565 6 C s
44 32.533596 2 C px 160 -31.892588 6 C px
131 -27.841843 5 C px 73 26.125802 3 C px
16 24.383157 1 C py 103 -14.981846 4 C py
Vector 84 Occ=0.000000D+00 E= 3.327590D-01
MO Center= 3.4D-02, -1.2D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.331683 1 C s 101 33.795969 4 C s
72 -22.849136 3 C s 159 -18.713110 6 C s
15 16.809962 1 C px 130 -14.155584 5 C s
102 -10.909573 4 C px 43 -10.601266 2 C s
161 -10.031019 6 C py 45 8.534703 2 C py
Vector 85 Occ=0.000000D+00 E= 3.463451D-01
MO Center= 1.4D+00, 1.8D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -25.105819 6 C s 43 23.025190 2 C s
103 -13.079142 4 C py 16 -11.346309 1 C py
130 -10.608077 5 C s 45 -9.871641 2 C py
72 9.784527 3 C s 161 -9.406106 6 C py
74 8.086527 3 C py 132 7.053013 5 C py
Vector 86 Occ=0.000000D+00 E= 3.504340D-01
MO Center= 1.2D+00, 9.2D-03, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.478310 1 C px 43 6.163011 2 C s
73 4.122949 3 C px 244 3.706613 9 H s
159 -2.781383 6 C s 208 2.735763 8 Na s
191 2.688626 7 O pz 74 2.614065 3 C py
243 2.487367 9 H s 17 -2.309773 1 C pz
Vector 87 Occ=0.000000D+00 E= 3.769694D-01
MO Center= 5.1D-01, 3.0D-02, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.747418 4 C s 14 34.156218 1 C s
15 17.717752 1 C px 72 -16.569706 3 C s
130 -16.341212 5 C s 43 -16.081948 2 C s
159 -15.877965 6 C s 244 8.528881 9 H s
188 -7.628881 7 O s 45 7.034939 2 C py
Vector 88 Occ=0.000000D+00 E= 3.816301D-01
MO Center= -2.1D-01, 5.3D-02, 7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.897867 3 C s 159 21.016564 6 C s
73 -18.585344 3 C px 14 -16.901856 1 C s
43 -16.347985 2 C s 44 -13.729392 2 C px
130 -12.149075 5 C s 16 -11.593010 1 C py
131 11.569486 5 C px 74 -11.497127 3 C py
Vector 89 Occ=0.000000D+00 E= 3.824203D-01
MO Center= 1.0D+00, -1.2D-02, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.631042 1 C s 130 -22.309869 5 C s
131 16.489468 5 C px 43 -13.538630 2 C s
160 10.519948 6 C px 159 10.417130 6 C s
274 -8.341395 12 H s 15 8.072201 1 C px
103 6.685431 4 C py 132 -6.625494 5 C py
Vector 90 Occ=0.000000D+00 E= 4.122656D-01
MO Center= 1.0D+00, 4.4D-02, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.058603 4 C s 14 15.830200 1 C s
159 -14.775762 6 C s 43 -11.730490 2 C s
188 -8.837798 7 O s 72 -6.227021 3 C s
131 -5.419395 5 C px 161 -5.032510 6 C py
130 -4.700340 5 C s 73 -4.060520 3 C px
Vector 91 Occ=0.000000D+00 E= 4.145847D-01
MO Center= -1.8D-01, 8.9D-03, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.309213 2 C s 159 -10.815228 6 C s
45 -8.949862 2 C py 161 -8.121936 6 C py
103 -5.185984 4 C py 126 4.953804 5 C s
254 4.816992 10 H s 68 -4.661554 3 C s
284 -4.165155 13 H s 72 3.608222 3 C s
Vector 92 Occ=0.000000D+00 E= 4.429804D-01
MO Center= -9.6D-01, -4.2D-02, 5.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.505077 4 C s 159 -6.137109 6 C s
10 5.686398 1 C s 43 -5.299817 2 C s
39 3.780670 2 C s 155 3.603697 6 C s
72 -3.480165 3 C s 14 3.330146 1 C s
126 3.040007 5 C s 68 2.933492 3 C s
Vector 93 Occ=0.000000D+00 E= 4.451062D-01
MO Center= 1.7D+00, 6.9D-02, -7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -31.281568 5 C s 72 30.527439 3 C s
16 -15.797295 1 C py 44 -14.914684 2 C px
160 14.887198 6 C px 73 -13.736497 3 C px
131 13.351328 5 C px 43 -10.769881 2 C s
159 8.875266 6 C s 45 -8.470495 2 C py
Vector 94 Occ=0.000000D+00 E= 4.523919D-01
MO Center= -1.8D-01, 1.6D-02, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.108189 4 C s 14 31.776898 1 C s
102 -15.441911 4 C px 159 -15.443464 6 C s
43 -14.489224 2 C s 72 -14.102213 3 C s
130 -11.469899 5 C s 15 11.043909 1 C px
45 9.195894 2 C py 161 -8.747858 6 C py
Vector 95 Occ=0.000000D+00 E= 4.785887D-01
MO Center= 4.7D-01, 8.2D-03, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.516751 1 C s 101 10.189338 4 C s
102 -8.448528 4 C px 130 -6.919560 5 C s
159 -5.931353 6 C s 43 -5.220488 2 C s
68 -5.243725 3 C s 72 -4.858296 3 C s
126 -4.431598 5 C s 161 -3.328714 6 C py
Vector 96 Occ=0.000000D+00 E= 4.816679D-01
MO Center= -7.5D-01, -2.4D-02, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.088563 3 C s 130 -7.986821 5 C s
43 6.912135 2 C s 126 5.375527 5 C s
39 -5.178786 2 C s 155 5.022762 6 C s
159 -5.034917 6 C s 16 -4.942405 1 C py
68 -4.785300 3 C s 160 3.697288 6 C px
Vector 97 Occ=0.000000D+00 E= 5.150927D-01
MO Center= 3.9D-02, 1.1D-02, -6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.427150 1 C s 97 10.671826 4 C s
130 -10.226389 5 C s 131 8.332538 5 C px
73 6.956635 3 C px 160 6.743427 6 C px
101 -6.599173 4 C s 72 -6.290017 3 C s
159 5.904244 6 C s 43 5.306175 2 C s
center of mass
--------------
x = 0.48092573 y = 0.01048615 z = -0.16252765
moments of inertia (a.u.)
------------------
734.534292236959 -34.942943441970 682.807731181889
-34.942943441970 1733.614153321218 22.348896871030
682.807731181889 22.348896871030 1627.955152494270
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.653888 -8.258066 -8.258066 19.170021
1 0 1 0 -0.005170 -0.127510 -0.127510 0.249851
1 0 0 1 -2.951978 0.768045 0.768045 -4.488068
2 2 0 0 -18.982583 -353.910223 -353.910223 688.837862
2 1 1 0 -0.049733 -8.688312 -8.688312 17.326892
2 1 0 1 -17.053834 165.630203 165.630203 -348.314240
2 0 2 0 -34.065676 -111.856399 -111.856399 189.647122
2 0 1 1 -0.347364 5.658404 5.658404 -11.664171
2 0 0 2 -24.687597 -117.215782 -117.215782 209.743967
Line search:
step= 1.00 grad=-2.8D-04 hess= 7.3D-05 energy= -469.301736 mode=downhill
new step= 1.95 predicted energy= -469.301801
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.17934408 -0.11371362 0.90047173
2 C 6.0000 -1.56299700 1.12176456 0.70568235
3 C 6.0000 -0.23888456 1.20450560 0.29686680
4 C 6.0000 0.54411676 0.04264663 0.09263142
5 C 6.0000 -0.10216645 -1.20121135 0.29515000
6 C 6.0000 -1.42691291 -1.27101545 0.70418986
7 O 8.0000 1.80157216 0.11804998 -0.27987024
8 Na 11.0000 2.95488828 0.07749911 -1.95247798
9 H 1.0000 -3.21107416 -0.17256280 1.21846098
10 H 1.0000 -2.12526634 2.03518398 0.85763965
11 H 1.0000 0.24707198 2.16734716 0.19516277
12 H 1.0000 0.49014063 -2.10277150 0.19325581
13 H 1.0000 -1.88131996 -2.24268747 0.85573569
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 336.3122196643
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
20.1043620053 0.3387478560 -4.5844977651
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.74458E-07
Largest S eigenvalue : 9.65478E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
9.74D-07 9.65D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 20310.6
Time prior to 1st pass: 20310.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3011383857 -8.06D+02 1.01D-03 3.60D-03 20375.3
d= 0,ls=0.0,diis 2 -469.3017953715 -6.57D-04 1.06D-04 8.87D-05 20440.0
d= 0,ls=0.0,diis 3 -469.3017940056 1.37D-06 4.44D-05 1.56D-04 20504.7
d= 0,ls=0.0,diis 4 -469.3018109191 -1.69D-05 1.32D-05 1.67D-05 20569.4
d= 0,ls=0.0,diis 5 -469.3018127870 -1.87D-06 3.86D-06 8.68D-07 20634.1
d= 0,ls=0.0,diis 6 -469.3018128738 -8.68D-08 1.26D-06 1.92D-07 20698.8
Total DFT energy = -469.301812873804
One electron energy = -1313.249943477215
Coulomb energy = 565.253482621944
Exchange-Corr. energy = -57.617571682881
Nuclear repulsion energy = 336.312219664347
Numeric. integr. density = 59.999998978695
Total iterative time = 388.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.249073D+00
MO Center= 3.0D+00, 7.7D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658628 8 Na s 207 0.455422 8 Na s
205 -0.276354 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.186173D+00
MO Center= 3.0D+00, 7.7D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.494803 8 Na px 215 0.391753 8 Na pz
210 0.369456 8 Na px 212 0.292556 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185874D+00
MO Center= 3.0D+00, 7.8D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631288 8 Na py 211 0.471321 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.183321D+00
MO Center= 2.9D+00, 7.8D-02, -1.9D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.494110 8 Na pz 213 -0.391866 8 Na px
212 0.370260 8 Na pz 210 -0.293604 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.375577D-01
MO Center= 1.4D+00, 9.3D-02, -1.8D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.472649 7 O s 184 0.372423 7 O s
93 0.193806 4 C s 176 -0.163341 7 O s
97 0.158171 4 C s
Vector 14 Occ=2.000000D+00 E=-7.982171D-01
MO Center= -1.0D+00, -5.0D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235211 2 C s 151 0.235912 6 C s
6 0.232864 1 C s 122 0.179695 5 C s
64 0.178731 3 C s
Vector 15 Occ=2.000000D+00 E=-7.021263D-01
MO Center= -8.4D-01, -3.7D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255378 2 C s 151 -0.254263 6 C s
64 0.246127 3 C s 122 -0.246541 5 C s
Vector 16 Occ=2.000000D+00 E=-6.759638D-01
MO Center= -8.0D-01, -3.6D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291818 1 C s 93 -0.231704 4 C s
64 -0.188339 3 C s 122 -0.187834 5 C s
180 0.163945 7 O s
Vector 17 Occ=2.000000D+00 E=-5.629218D-01
MO Center= -7.3D-01, -3.2D-02, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206622 2 C s 151 -0.206914 6 C s
64 -0.202897 3 C s 122 0.202940 5 C s
Vector 18 Occ=2.000000D+00 E=-5.421814D-01
MO Center= -7.9D-01, -3.5D-02, 4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.245291 4 C s 6 0.215404 1 C s
Vector 19 Occ=2.000000D+00 E=-4.679190D-01
MO Center= -1.0D+00, -5.3D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.156289 1 C px
Vector 20 Occ=2.000000D+00 E=-4.164167D-01
MO Center= -4.5D-01, 1.3D-01, 3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.142734 4 C s 181 0.136597 7 O px
36 0.130906 2 C px
Vector 21 Occ=2.000000D+00 E=-4.162120D-01
MO Center= -5.7D-01, -1.7D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.159711 6 C px 95 0.152185 4 C py
Vector 22 Occ=2.000000D+00 E=-3.790094D-01
MO Center= 6.6D-02, 1.1D-02, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.211100 7 O px 94 0.204562 4 C px
185 -0.183892 7 O px
Vector 23 Occ=2.000000D+00 E=-3.778110D-01
MO Center= -8.8D-01, -3.7D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.157600 6 C py
Vector 24 Occ=2.000000D+00 E=-3.482514D-01
MO Center= 2.4D-01, 2.4D-02, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210677 4 C pz 183 0.180027 7 O pz
187 0.163392 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.200150D-01
MO Center= -1.1D+00, -4.3D-02, 5.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173696 1 C px 152 -0.153350 6 C px
36 -0.152555 2 C px 65 0.151071 3 C px
123 0.150390 5 C px
Vector 26 Occ=2.000000D+00 E=-3.092344D-01
MO Center= -6.6D-01, -1.9D-02, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180085 1 C py 37 -0.153961 2 C py
Vector 27 Occ=2.000000D+00 E=-2.808827D-01
MO Center= -3.5D-01, -1.1D-02, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225931 7 O pz 187 0.214588 7 O pz
9 -0.183096 1 C pz 179 0.156243 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.133869D-01
MO Center= -8.4D-01, -3.5D-02, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.191972 2 C pz 67 0.191085 3 C pz
125 -0.191521 5 C pz 154 -0.191016 6 C pz
129 -0.163025 5 C pz 71 0.161876 3 C pz
42 0.160886 2 C pz 158 -0.160056 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.131158D-01
MO Center= 1.4D+00, 9.1D-02, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.385514 7 O py 182 0.376734 7 O py
178 0.264188 7 O py 99 -0.231529 4 C py
Vector 30 Occ=2.000000D+00 E=-1.619445D-01
MO Center= -1.0D-01, 5.6D-03, 2.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.227400 7 O pz 183 0.225911 7 O pz
9 0.194165 1 C pz 13 0.185744 1 C pz
101 0.183006 4 C s 67 -0.156002 3 C pz
179 0.156429 7 O pz 125 -0.155463 5 C pz
208 -0.150213 8 Na s
Vector 31 Occ=0.000000D+00 E=-7.988081D-02
MO Center= 3.5D+00, 6.3D-02, -2.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.976531 8 Na s 101 -0.510807 4 C s
14 -0.379316 1 C s 209 0.308355 8 Na s
43 0.249598 2 C s 159 0.234020 6 C s
207 -0.203638 8 Na s 188 -0.197078 7 O s
102 0.185494 4 C px 221 -0.164522 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.029605D-02
MO Center= 3.3D+00, 3.9D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.297910 2 C s 159 -1.286860 6 C s
72 1.105179 3 C s 130 -0.986243 5 C s
274 0.836061 12 H s 264 -0.827571 11 H s
16 -0.800128 1 C py 45 -0.760398 2 C py
74 0.762122 3 C py 103 -0.756432 4 C py
Vector 33 Occ=0.000000D+00 E=-7.775674D-03
MO Center= 3.1D+00, 6.6D-02, -2.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.423239 1 C s 72 -0.673001 3 C s
130 -0.667593 5 C s 102 -0.652131 4 C px
101 0.489829 4 C s 73 0.397637 3 C px
131 0.367549 5 C px 222 0.354531 8 Na px
226 0.355787 8 Na px 219 0.315540 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.440276D-03
MO Center= 5.3D+00, 2.1D-02, -5.0D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.575453 1 C s 102 -1.043295 4 C px
209 0.974967 8 Na s 225 -0.941694 8 Na s
72 -0.776517 3 C s 130 -0.671331 5 C s
208 0.674099 8 Na s 228 0.616210 8 Na pz
226 -0.536053 8 Na px 161 -0.501582 6 C py
Vector 35 Occ=0.000000D+00 E= 5.910424D-03
MO Center= 9.4D-01, 1.0D-01, 2.2D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.073991 1 C s 102 -1.271786 4 C px
130 -1.220835 5 C s 72 -1.208944 3 C s
225 1.145175 8 Na s 101 0.821023 4 C s
159 -0.786305 6 C s 15 0.772349 1 C px
73 0.666778 3 C px 43 -0.631795 2 C s
Vector 36 Occ=0.000000D+00 E= 1.674608D-02
MO Center= 2.7D+00, 8.1D-02, -1.8D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.624737 8 Na py 72 1.608867 3 C s
130 -1.612678 5 C s 223 1.310720 8 Na py
43 -0.983787 2 C s 73 -0.932469 3 C px
131 0.855458 5 C px 44 -0.837393 2 C px
159 0.841182 6 C s 160 0.804073 6 C px
Vector 37 Occ=0.000000D+00 E= 1.791843D-02
MO Center= 3.0D+00, 6.8D-02, -1.7D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.486623 8 Na px 222 1.441758 8 Na px
14 0.718738 1 C s 228 -0.669931 8 Na pz
73 0.543673 3 C px 72 -0.527892 3 C s
244 0.447316 9 H s 97 0.415839 4 C s
131 0.377048 5 C px 209 -0.370673 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.353895D-02
MO Center= 1.4D+00, 4.2D-02, -1.4D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.288314 1 C s 102 -2.484720 4 C px
130 -2.066775 5 C s 72 -1.969696 3 C s
224 1.853770 8 Na pz 45 1.440919 2 C py
161 -1.352230 6 C py 228 -1.332734 8 Na pz
73 1.205798 3 C px 131 1.160825 5 C px
Vector 39 Occ=0.000000D+00 E= 2.787233D-02
MO Center= -5.9D-01, -3.2D-02, 3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.617753 5 C pz 75 0.590187 3 C pz
223 0.506435 8 Na py 162 0.501821 6 C pz
46 -0.473410 2 C pz 159 -0.470681 6 C s
44 -0.465837 2 C px 264 -0.462447 11 H s
160 0.422383 6 C px 274 0.404945 12 H s
Vector 40 Occ=0.000000D+00 E= 3.454001D-02
MO Center= -4.4D-01, -3.6D-01, 7.2D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -3.644112 13 H s 159 3.555627 6 C s
130 3.079101 5 C s 254 3.049813 10 H s
72 -2.957233 3 C s 264 2.835852 11 H s
274 -2.818176 12 H s 44 2.735372 2 C px
43 -2.717107 2 C s 16 2.574626 1 C py
Vector 41 Occ=0.000000D+00 E= 3.555215D-02
MO Center= 1.7D-01, 1.9D-01, -4.3D-01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.273710 4 C s 43 4.166682 2 C s
244 -3.750872 9 H s 159 3.017799 6 C s
15 -2.829302 1 C px 254 -2.296841 10 H s
132 1.997168 5 C py 274 1.477885 12 H s
74 -1.429069 3 C py 284 -1.382285 13 H s
Vector 42 Occ=0.000000D+00 E= 4.670084D-02
MO Center= -7.3D-02, 5.1D-02, 2.0D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.759277 4 C s 14 5.823907 1 C s
15 5.529404 1 C px 274 -5.150771 12 H s
264 -4.902119 11 H s 244 4.565419 9 H s
43 -4.038699 2 C s 159 -4.021633 6 C s
132 -3.719696 5 C py 74 3.630988 3 C py
Vector 43 Occ=0.000000D+00 E= 4.848293D-02
MO Center= -5.9D-01, -3.1D-02, 4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.685135 1 C s 102 -1.614937 4 C px
104 1.490829 4 C pz 72 -1.112136 3 C s
73 1.058767 3 C px 131 1.060685 5 C px
130 -0.880049 5 C s 75 -0.836249 3 C pz
133 -0.805240 5 C pz 274 -0.722936 12 H s
Vector 44 Occ=0.000000D+00 E= 5.787459D-02
MO Center= -4.5D-01, -8.4D-03, 4.0D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.912421 2 C s 159 -9.910699 6 C s
274 7.364335 12 H s 264 -7.211643 11 H s
131 -7.098710 5 C px 73 6.761908 3 C px
103 -5.792932 4 C py 284 -5.538111 13 H s
254 5.051447 10 H s 44 4.956982 2 C px
Vector 45 Occ=0.000000D+00 E= 6.274997D-02
MO Center= 1.6D+00, 1.2D-01, -1.5D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.313068 9 H s 254 -3.811279 10 H s
15 3.471245 1 C px 284 -3.250899 13 H s
45 2.711282 2 C py 102 -2.716824 4 C px
14 2.617493 1 C s 209 2.613166 8 Na s
72 -2.458440 3 C s 130 -2.383031 5 C s
Vector 46 Occ=0.000000D+00 E= 7.621938D-02
MO Center= -2.1D-02, -1.9D-01, -5.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -4.130835 13 H s 254 -4.069357 10 H s
274 4.011079 12 H s 244 3.879465 9 H s
264 3.583358 11 H s 209 -3.022805 8 Na s
159 2.978283 6 C s 101 -2.947040 4 C s
132 2.816909 5 C py 161 -2.772855 6 C py
Vector 47 Occ=0.000000D+00 E= 7.811102D-02
MO Center= 3.1D+00, 1.6D-01, -2.3D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.677286 8 Na py 43 -2.372631 2 C s
264 -1.553276 11 H s 220 -1.539428 8 Na py
72 1.475632 3 C s 227 -1.322969 8 Na py
74 1.219253 3 C py 159 1.195767 6 C s
254 0.976627 10 H s 73 -0.963219 3 C px
Vector 48 Occ=0.000000D+00 E= 7.970123D-02
MO Center= 2.9D+00, 6.2D-02, -1.9D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.563847 4 C s 244 2.423466 9 H s
14 2.370772 1 C s 222 -2.165291 8 Na px
15 2.116062 1 C px 130 -1.960896 5 C s
254 -1.944894 10 H s 284 -1.926094 13 H s
72 -1.896243 3 C s 219 1.454453 8 Na px
Vector 49 Occ=0.000000D+00 E= 9.218599D-02
MO Center= 6.9D-01, 1.1D-02, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.469712 1 C s 72 -8.586627 3 C s
130 -7.725670 5 C s 102 -7.259258 4 C px
45 4.166387 2 C py 73 3.695635 3 C px
161 -3.600691 6 C py 15 3.546521 1 C px
131 3.342927 5 C px 104 3.097541 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.813117D-02
MO Center= 6.7D-01, 9.9D-03, -8.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.210204 4 C s 14 7.067962 1 C s
159 -3.978728 6 C s 43 -3.600814 2 C s
130 -3.135755 5 C s 15 2.756280 1 C px
72 -2.453159 3 C s 284 -2.265775 13 H s
254 -2.149240 10 H s 161 -2.007754 6 C py
Vector 51 Occ=0.000000D+00 E= 1.038938D-01
MO Center= 1.1D+00, -1.0D-02, -1.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.914124 4 C s 209 3.634242 8 Na s
159 -3.485793 6 C s 43 -2.285279 2 C s
222 -1.726153 8 Na px 188 1.633525 7 O s
264 -1.632558 11 H s 224 1.521757 8 Na pz
274 -1.469021 12 H s 208 -1.461508 8 Na s
Vector 52 Occ=0.000000D+00 E= 1.069067D-01
MO Center= -3.6D-01, 9.4D-03, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.622272 2 C s 159 -7.297489 6 C s
103 -3.272847 4 C py 73 2.312179 3 C px
161 -2.237655 6 C py 131 -2.176298 5 C px
45 -2.017032 2 C py 74 1.939275 3 C py
274 1.932611 12 H s 132 1.871805 5 C py
Vector 53 Occ=0.000000D+00 E= 1.170118D-01
MO Center= 1.4D-01, -5.7D-03, 7.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.098569 1 C s 101 12.472578 4 C s
72 -9.671288 3 C s 130 -9.416603 5 C s
102 -8.844579 4 C px 15 5.556624 1 C px
159 -5.287266 6 C s 45 5.062489 2 C py
43 -4.933339 2 C s 161 -4.672880 6 C py
Vector 54 Occ=0.000000D+00 E= 1.298722D-01
MO Center= -1.1D+00, 3.8D-02, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.731289 6 C s 43 -4.390527 2 C s
103 4.092390 4 C py 160 3.656865 6 C px
44 -3.353632 2 C px 72 2.936410 3 C s
284 2.628700 13 H s 101 -2.544045 4 C s
254 -2.104934 10 H s 161 1.823616 6 C py
Vector 55 Occ=0.000000D+00 E= 1.371089D-01
MO Center= -1.4D+00, -1.4D-01, 5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.204076 4 C s 159 -19.958922 6 C s
43 -19.777420 2 C s 15 9.668088 1 C px
244 8.346178 9 H s 132 -8.085857 5 C py
74 7.222400 3 C py 73 -6.877496 3 C px
14 6.746243 1 C s 131 -6.098022 5 C px
Vector 56 Occ=0.000000D+00 E= 1.458594D-01
MO Center= -3.7D-01, 1.5D-02, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.979620 5 C s 72 -14.205521 3 C s
160 -9.703546 6 C px 16 9.473186 1 C py
44 9.501692 2 C px 132 -4.691432 5 C py
162 4.403533 6 C pz 74 -4.276597 3 C py
254 4.129598 10 H s 46 -4.088299 2 C pz
Vector 57 Occ=0.000000D+00 E= 1.472367D-01
MO Center= -1.1D+00, -5.0D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.616937 6 C py 284 7.523800 13 H s
254 -6.239648 10 H s 44 -5.822223 2 C px
45 5.650757 2 C py 160 4.817378 6 C px
16 -4.081777 1 C py 72 3.090814 3 C s
130 -2.446210 5 C s 103 2.426994 4 C py
Vector 58 Occ=0.000000D+00 E= 1.483866D-01
MO Center= -1.6D+00, 2.6D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.584300 1 C px 244 5.956598 9 H s
254 4.463534 10 H s 45 -3.426846 2 C py
14 -2.942832 1 C s 132 -2.892542 5 C py
74 2.758930 3 C py 17 -2.556893 1 C pz
274 -2.537865 12 H s 73 2.508591 3 C px
Vector 59 Occ=0.000000D+00 E= 1.538747D-01
MO Center= -7.0D-01, -1.0D-01, -2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.195263 1 C s 101 19.148109 4 C s
130 -15.968605 5 C s 72 -13.874649 3 C s
43 -10.578097 2 C s 15 10.210449 1 C px
102 -7.746666 4 C px 45 7.316143 2 C py
161 -6.431269 6 C py 244 6.073773 9 H s
Vector 60 Occ=0.000000D+00 E= 1.568241D-01
MO Center= 3.2D-01, -2.2D-01, 1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.681772 1 C s 101 10.744411 4 C s
15 8.664533 1 C px 131 8.430588 5 C px
274 -8.172273 12 H s 130 -6.858287 5 C s
43 -6.425838 2 C s 264 -5.633609 11 H s
244 4.653925 9 H s 45 4.459786 2 C py
Vector 61 Occ=0.000000D+00 E= 1.594649D-01
MO Center= 1.3D-01, 3.1D-01, -3.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.815581 6 C s 43 43.478504 2 C s
73 25.717909 3 C px 72 -25.386182 3 C s
131 -24.858005 5 C px 130 23.227895 5 C s
103 -18.029766 4 C py 44 17.121280 2 C px
160 -16.284795 6 C px 264 -11.438573 11 H s
Vector 62 Occ=0.000000D+00 E= 1.641907D-01
MO Center= -1.0D+00, -1.1D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.909731 1 C s 72 -5.514915 3 C s
43 3.951717 2 C s 46 -3.502911 2 C pz
17 3.336008 1 C pz 162 -2.922992 6 C pz
130 -2.662059 5 C s 15 2.297836 1 C px
73 2.203918 3 C px 159 -2.055566 6 C s
Vector 63 Occ=0.000000D+00 E= 1.663361D-01
MO Center= -5.1D-01, -4.5D-02, 7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.681556 6 C s 43 11.939607 2 C s
44 5.075329 2 C px 72 -4.851952 3 C s
160 -4.733907 6 C px 130 4.652417 5 C s
131 -4.138281 5 C px 73 3.448051 3 C px
132 -3.317174 5 C py 74 -3.087698 3 C py
Vector 64 Occ=0.000000D+00 E= 1.687345D-01
MO Center= -3.7D-03, 1.8D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -5.476910 4 C pz 15 5.284913 1 C px
73 5.002681 3 C px 102 -4.313408 4 C px
133 3.922534 5 C pz 160 -3.930057 6 C px
75 3.759101 3 C pz 244 3.037051 9 H s
131 2.992290 5 C px 46 -2.941264 2 C pz
Vector 65 Occ=0.000000D+00 E= 1.817620D-01
MO Center= -2.7D-01, 2.1D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -9.965245 3 C py 45 9.897430 2 C py
132 -8.010731 5 C py 161 7.737128 6 C py
103 7.664909 4 C py 264 6.975516 11 H s
159 6.446826 6 C s 72 -6.272790 3 C s
274 -6.081538 12 H s 43 -5.597187 2 C s
Vector 66 Occ=0.000000D+00 E= 1.859127D-01
MO Center= -6.0D-02, -1.8D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.991076 1 C s 130 -13.023533 5 C s
72 -12.276856 3 C s 101 -10.078550 4 C s
161 -9.522033 6 C py 45 8.950529 2 C py
132 8.095117 5 C py 159 7.144590 6 C s
73 5.792090 3 C px 160 5.492439 6 C px
Vector 67 Occ=0.000000D+00 E= 1.937334D-01
MO Center= 5.7D-01, -6.4D-02, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.129343 5 C s 16 13.975721 1 C py
72 -12.662007 3 C s 160 -12.582800 6 C px
44 9.911872 2 C px 131 -6.242112 5 C px
73 4.801925 3 C px 14 -4.690842 1 C s
103 -3.703459 4 C py 133 3.437996 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.942173D-01
MO Center= -1.5D+00, -2.6D-02, 8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.844464 4 C s 14 13.170312 1 C s
44 10.386937 2 C px 160 9.154629 6 C px
15 -8.713793 1 C px 244 -8.190008 9 H s
254 7.739628 10 H s 284 7.597609 13 H s
159 6.358141 6 C s 131 5.942461 5 C px
Vector 69 Occ=0.000000D+00 E= 2.019837D-01
MO Center= 3.5D-01, -9.2D-03, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.980126 1 C s 72 -18.472972 3 C s
130 -15.703313 5 C s 101 -14.856056 4 C s
44 12.118341 2 C px 159 11.250563 6 C s
160 10.735937 6 C px 45 7.756448 2 C py
43 7.439065 2 C s 73 7.313065 3 C px
Vector 70 Occ=0.000000D+00 E= 2.250308D-01
MO Center= -1.1D+00, -4.7D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.918291 2 C s 159 -70.042390 6 C s
16 -32.606200 1 C py 103 -25.048475 4 C py
130 -18.857658 5 C s 73 15.395470 3 C px
161 -15.140848 6 C py 72 14.959902 3 C s
45 -14.152599 2 C py 160 12.911284 6 C px
Vector 71 Occ=0.000000D+00 E= 2.285439D-01
MO Center= -1.6D-01, -3.2D-02, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 69.633903 1 C s 101 52.011618 4 C s
72 -34.149157 3 C s 130 -34.153525 5 C s
159 -26.744179 6 C s 43 -22.667985 2 C s
15 14.855966 1 C px 102 -12.658503 4 C px
45 10.887980 2 C py 161 -10.361476 6 C py
Vector 72 Occ=0.000000D+00 E= 2.327505D-01
MO Center= -6.4D-01, -4.8D-02, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.129313 1 C s 72 -5.178904 3 C s
101 5.000961 4 C s 43 -4.535399 2 C s
46 -4.493501 2 C pz 162 -3.880510 6 C pz
17 3.503435 1 C pz 133 3.482562 5 C pz
75 3.386189 3 C pz 104 -2.977160 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.449171D-01
MO Center= -1.6D-01, 3.0D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 75.479541 3 C s 130 -44.570874 5 C s
44 -43.019231 2 C px 73 -36.725349 3 C px
16 -36.496481 1 C py 43 -31.857367 2 C s
14 -27.594212 1 C s 160 26.807652 6 C px
101 20.178936 4 C s 45 -19.577806 2 C py
Vector 74 Occ=0.000000D+00 E= 2.454042D-01
MO Center= 3.7D-01, -3.2D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 60.813830 5 C s 14 -41.414710 1 C s
160 -36.386749 6 C px 159 -35.505698 6 C s
131 -33.122810 5 C px 101 31.407723 4 C s
16 20.748212 1 C py 72 -14.165449 3 C s
161 13.043611 6 C py 132 -12.254699 5 C py
Vector 75 Occ=0.000000D+00 E= 2.576023D-01
MO Center= 3.7D-01, 4.6D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 53.402747 4 C s 159 -33.245483 6 C s
43 -27.747454 2 C s 73 -16.330559 3 C px
131 -15.995875 5 C px 44 -9.873518 2 C px
14 -9.033627 1 C s 132 -8.314890 5 C py
160 -8.130432 6 C px 45 -7.204953 2 C py
Vector 76 Occ=0.000000D+00 E= 2.718089D-01
MO Center= 1.7D+00, 2.1D-02, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.110642 4 C s 159 -12.809751 6 C s
43 -11.687532 2 C s 14 10.167681 1 C s
130 -8.144026 5 C s 44 -7.097181 2 C px
102 -6.263680 4 C px 74 5.752393 3 C py
73 -5.272365 3 C px 188 -5.082949 7 O s
Vector 77 Occ=0.000000D+00 E= 2.852509D-01
MO Center= 1.4D+00, 1.5D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 62.305713 4 C s 14 33.089251 1 C s
159 -30.899249 6 C s 43 -29.525184 2 C s
130 -19.472442 5 C s 102 -18.252259 4 C px
15 14.075698 1 C px 74 12.579285 3 C py
132 -11.663360 5 C py 44 -9.409092 2 C px
Vector 78 Occ=0.000000D+00 E= 2.901099D-01
MO Center= 1.1D+00, -1.3D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.359121 3 C s 130 -55.893085 5 C s
16 -39.278461 1 C py 160 35.641985 6 C px
44 -29.601354 2 C px 45 -18.053797 2 C py
131 16.975685 5 C px 161 -14.456427 6 C py
73 -14.212309 3 C px 101 -13.232611 4 C s
Vector 79 Occ=0.000000D+00 E= 3.070122D-01
MO Center= 1.1D+00, 6.7D-02, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.372472 4 C s 14 -17.734761 1 C s
43 -15.421597 2 C s 130 11.296726 5 C s
73 -10.855532 3 C px 160 -10.621777 6 C px
97 -10.136563 4 C s 131 -9.181149 5 C px
132 -8.360464 5 C py 159 -7.845751 6 C s
Vector 80 Occ=0.000000D+00 E= 3.104633D-01
MO Center= -1.4D-01, -2.0D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.131366 6 C s 43 -24.090904 2 C s
131 19.473192 5 C px 130 -14.109664 5 C s
73 -11.782129 3 C px 14 9.199268 1 C s
101 -8.025607 4 C s 161 -7.846994 6 C py
103 7.762144 4 C py 264 6.589536 11 H s
Vector 81 Occ=0.000000D+00 E= 3.134490D-01
MO Center= -8.0D-01, 8.5D-02, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.593005 1 C s 72 -26.456812 3 C s
130 -18.623083 5 C s 45 17.126112 2 C py
73 13.372400 3 C px 161 -12.870892 6 C py
43 11.460282 2 C s 44 10.458975 2 C px
132 9.521528 5 C py 160 8.739533 6 C px
Vector 82 Occ=0.000000D+00 E= 3.255825D-01
MO Center= -7.6D-01, -8.5D-02, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.201401 5 C s 161 10.854954 6 C py
14 -10.149283 1 C s 15 -10.117643 1 C px
45 -8.608306 2 C py 72 7.776308 3 C s
284 7.297103 13 H s 244 -7.011721 9 H s
254 6.664016 10 H s 132 -6.225436 5 C py
Vector 83 Occ=0.000000D+00 E= 3.313182D-01
MO Center= -8.6D-01, -2.9D-02, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.518578 5 C s 72 47.012110 3 C s
43 -35.143569 2 C s 44 -34.491865 2 C px
160 34.180147 6 C px 159 31.754093 6 C s
131 28.780548 5 C px 16 -28.551802 1 C py
73 -27.760596 3 C px 103 16.569549 4 C py
Vector 84 Occ=0.000000D+00 E= 3.325150D-01
MO Center= 9.1D-02, -8.4D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.334881 4 C s 14 33.097775 1 C s
72 -19.091263 3 C s 159 -18.830277 6 C s
15 15.341604 1 C px 43 -12.022283 2 C s
130 -11.082047 5 C s 102 -9.504315 4 C px
244 7.817752 9 H s 132 -7.334930 5 C py
Vector 85 Occ=0.000000D+00 E= 3.448637D-01
MO Center= 1.1D+00, 1.4D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -30.895950 6 C s 43 28.694130 2 C s
103 -15.795104 4 C py 131 -11.314021 5 C px
73 9.485462 3 C px 161 -9.161336 6 C py
45 -9.111919 2 C py 74 8.039625 3 C py
264 -6.323191 11 H s 16 -6.215718 1 C py
Vector 86 Occ=0.000000D+00 E= 3.527244D-01
MO Center= 1.4D+00, 5.1D-02, 7.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.359189 2 C s 15 5.238116 1 C px
73 3.687495 3 C px 101 -3.189775 4 C s
244 3.039671 9 H s 191 2.932656 7 O pz
208 2.447774 8 Na s 160 -2.392758 6 C px
189 -2.344536 7 O px 39 -2.207018 2 C s
Vector 87 Occ=0.000000D+00 E= 3.761464D-01
MO Center= 5.2D-01, 3.2D-02, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.400064 4 C s 14 33.489190 1 C s
15 17.455882 1 C px 72 -16.951049 3 C s
130 -16.018976 5 C s 159 -15.729186 6 C s
43 -15.190146 2 C s 244 8.519853 9 H s
188 -7.570546 7 O s 45 7.292618 2 C py
Vector 88 Occ=0.000000D+00 E= 3.811968D-01
MO Center= -7.9D-01, -3.4D-03, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.086442 3 C s 159 21.251321 6 C s
43 -18.701687 2 C s 73 -18.173111 3 C px
131 16.378941 5 C px 130 -16.060736 5 C s
103 14.033944 4 C py 44 -13.507451 2 C px
16 -12.880044 1 C py 160 12.181275 6 C px
Vector 89 Occ=0.000000D+00 E= 3.833509D-01
MO Center= 1.4D+00, 3.5D-02, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.606062 1 C s 130 -17.675093 5 C s
131 12.106573 5 C px 72 -11.204068 3 C s
15 10.428242 1 C px 101 7.223365 4 C s
160 6.704990 6 C px 43 -6.243173 2 C s
274 -6.078221 12 H s 45 5.440884 2 C py
Vector 90 Occ=0.000000D+00 E= 4.115805D-01
MO Center= 9.8D-01, 5.8D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.494815 4 C s 14 15.330164 1 C s
159 -12.757640 6 C s 43 -10.916285 2 C s
188 -8.409776 7 O s 72 -6.183542 3 C s
131 -4.874282 5 C px 130 -4.640060 5 C s
161 -4.601154 6 C py 45 4.228444 2 C py
Vector 91 Occ=0.000000D+00 E= 4.156494D-01
MO Center= -2.1D-01, -3.9D-03, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.886610 2 C s 159 -11.771549 6 C s
45 -8.532956 2 C py 161 -8.082668 6 C py
103 -5.490614 4 C py 126 4.921746 5 C s
68 -4.688064 3 C s 254 4.674578 10 H s
284 -4.285381 13 H s 253 2.792310 10 H s
Vector 92 Occ=0.000000D+00 E= 4.447703D-01
MO Center= -9.4D-01, -3.6D-02, 5.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.241213 4 C s 159 -6.438492 6 C s
10 5.905319 1 C s 43 -5.129260 2 C s
72 -4.921894 3 C s 14 4.667684 1 C s
39 3.759180 2 C s 155 3.526685 6 C s
126 3.096384 5 C s 68 2.963998 3 C s
Vector 93 Occ=0.000000D+00 E= 4.467225D-01
MO Center= 1.7D+00, 6.0D-02, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -31.406222 5 C s 72 30.126303 3 C s
16 -17.486994 1 C py 44 -16.409070 2 C px
160 16.345407 6 C px 73 -15.398086 3 C px
131 15.006544 5 C px 43 -11.542119 2 C s
45 -9.340900 2 C py 159 9.060617 6 C s
Vector 94 Occ=0.000000D+00 E= 4.534095D-01
MO Center= -2.1D-01, 1.9D-02, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.595003 4 C s 14 31.604088 1 C s
102 -15.425056 4 C px 72 -14.412614 3 C s
159 -14.407880 6 C s 43 -13.508034 2 C s
130 -11.463740 5 C s 15 10.759587 1 C px
45 9.395020 2 C py 161 -8.551510 6 C py
Vector 95 Occ=0.000000D+00 E= 4.774002D-01
MO Center= 6.2D-01, 2.4D-02, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.550578 1 C s 101 11.397145 4 C s
102 -8.922974 4 C px 130 -7.168130 5 C s
159 -6.057480 6 C s 43 -5.929199 2 C s
72 -5.745356 3 C s 68 -4.697897 3 C s
126 -4.403185 5 C s 161 -3.565791 6 C py
Vector 96 Occ=0.000000D+00 E= 4.829456D-01
MO Center= -7.5D-01, -3.1D-02, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.541037 3 C s 130 -9.037726 5 C s
43 6.657203 2 C s 16 -5.721925 1 C py
159 -5.470388 6 C s 126 5.135622 5 C s
155 5.127651 6 C s 39 -5.088597 2 C s
68 -5.022970 3 C s 160 4.347532 6 C px
Vector 97 Occ=0.000000D+00 E= 5.171567D-01
MO Center= -6.8D-02, -6.9D-03, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.187488 1 C s 97 10.355264 4 C s
130 -8.138301 5 C s 131 7.214958 5 C px
73 6.387009 3 C px 72 -6.008566 3 C s
160 5.744152 6 C px 39 5.656732 2 C s
155 5.502823 6 C s 159 4.943154 6 C s
center of mass
--------------
x = 0.49876659 y = 0.01217719 z = -0.16413518
moments of inertia (a.u.)
------------------
725.428194585635 -37.201476067291 695.467257214831
-37.201476067291 1762.023484504508 23.920493853453
695.467257214831 23.920493853453 1666.587435502169
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.841522 -8.631420 -8.631420 20.104362
1 0 1 0 0.009580 -0.164584 -0.164584 0.338748
1 0 0 1 -2.853110 0.865694 0.865694 -4.584498
2 2 0 0 -17.145451 -362.521616 -362.521616 707.897781
2 1 1 0 0.058860 -9.203955 -9.203955 18.466770
2 1 0 1 -17.188646 168.930825 168.930825 -355.050296
2 0 2 0 -34.071623 -112.011770 -112.011770 189.951917
2 0 1 1 -0.385355 6.037243 6.037243 -12.459841
2 0 0 2 -25.235282 -115.320862 -115.320862 205.406441
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.118363 -0.214888 1.701645 -0.000302 0.000064 -0.001061
2 C -2.953636 2.119828 1.333546 0.000344 0.000143 0.002426
3 C -0.451426 2.276186 0.560997 -0.001357 0.000664 -0.004571
4 C 1.028232 0.080590 0.175048 0.001096 -0.000217 0.002900
5 C -0.193067 -2.269960 0.557753 -0.001907 -0.000925 -0.004330
6 C -2.696474 -2.401871 1.330726 0.000545 -0.000292 0.002355
7 O 3.404478 0.223082 -0.528878 -0.001707 0.000514 0.003258
8 Na 5.583929 0.146452 -3.689648 0.001510 -0.000130 -0.003355
9 H -6.068050 -0.326096 2.302557 0.000042 0.000009 0.000280
10 H -4.016171 3.845940 1.620704 0.000224 0.000100 -0.000765
11 H 0.466898 4.095692 0.368804 0.000662 -0.000054 0.001814
12 H 0.926231 -3.973662 0.365201 0.000635 0.000204 0.001775
13 H -3.555179 -4.238065 1.617106 0.000216 -0.000080 -0.000727
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 168.96 |
----------------------------------------
| WALL | 0.15 | 169.66 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -469.30181287 -2.9D-04 0.00224 0.00041 0.07827 0.35946 20951.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39436 0.00046
2 Stretch 1 6 1.39428 0.00052
3 Stretch 1 9 1.08122 0.00004
4 Stretch 2 3 1.38825 -0.00004
5 Stretch 2 10 1.08332 -0.00014
6 Stretch 3 4 1.41588 0.00018
7 Stretch 3 11 1.08331 0.00008
8 Stretch 4 5 1.41629 0.00055
9 Stretch 4 7 1.31364 -0.00086
10 Stretch 4 8 3.16157 0.00118
11 Stretch 5 6 1.38821 -0.00023
12 Stretch 5 12 1.08352 0.00001
13 Stretch 6 13 1.08333 -0.00012
14 Stretch 7 8 2.03209 0.00224
15 Bend 1 2 3 121.03452 -0.00002
16 Bend 1 2 10 119.87273 0.00024
17 Bend 1 6 5 120.97907 -0.00010
18 Bend 1 6 13 119.89621 0.00027
19 Bend 2 1 6 118.50571 0.00005
20 Bend 2 1 9 120.73757 -0.00003
21 Bend 2 3 4 121.40153 -0.00010
22 Bend 2 3 11 120.56253 0.00011
23 Bend 3 2 10 119.08451 -0.00022
24 Bend 3 4 5 116.59664 0.00022
25 Bend 3 4 7 121.54472 -0.00025
26 Bend 3 4 8 120.39430 -0.00030
27 Bend 4 3 11 117.88652 -0.00005
28 Bend 4 5 6 121.44990 -0.00006
29 Bend 4 5 12 117.89588 -0.00009
30 Bend 4 7 8 140.85358 -0.00037
31 Bend 4 8 7 15.20704 -0.00015
32 Bend 5 4 7 121.85461 0.00003
33 Bend 5 4 8 116.75231 -0.00014
34 Bend 5 6 13 119.11717 -0.00017
35 Bend 6 1 9 120.74219 -0.00002
36 Bend 6 5 12 120.49926 0.00011
37 Bend 7 4 8 23.93938 0.00053
38 Torsion 1 2 3 4 -1.49371 -0.00027
39 Torsion 1 2 3 11 -176.95626 0.00030
40 Torsion 1 6 5 4 1.51656 0.00028
41 Torsion 1 6 5 12 176.89626 -0.00028
42 Torsion 2 1 6 5 -1.41858 -0.00019
43 Torsion 2 1 6 13 179.58999 0.00002
44 Torsion 2 3 4 5 1.48335 0.00035
45 Torsion 2 3 4 7 -179.23531 0.00040
46 Torsion 2 3 4 8 152.80167 -0.00014
47 Torsion 3 2 1 6 1.40800 0.00018
48 Torsion 3 2 1 9 -179.96860 0.00004
49 Torsion 3 4 5 6 -1.49551 -0.00036
50 Torsion 3 4 5 12 -176.99132 0.00018
51 Torsion 3 4 7 8 -94.60924 -0.00003
52 Torsion 3 4 8 7 99.99378 0.00014
53 Torsion 4 3 2 10 179.55193 -0.00007
54 Torsion 4 5 6 13 -179.48428 0.00008
55 Torsion 5 4 3 11 177.06319 -0.00020
56 Torsion 5 4 7 8 84.63420 0.00002
57 Torsion 5 4 8 7 -108.73073 -0.00025
58 Torsion 5 6 1 9 179.95809 -0.00004
59 Torsion 6 1 2 10 -179.64581 -0.00003
60 Torsion 6 5 4 7 179.22555 -0.00041
61 Torsion 6 5 4 8 -153.87550 0.00016
62 Torsion 7 4 3 11 -3.65547 -0.00015
63 Torsion 7 4 5 12 3.72974 0.00013
64 Torsion 8 4 3 11 -31.61849 -0.00068
65 Torsion 8 4 5 12 30.62869 0.00070
66 Torsion 9 1 2 10 -1.02240 -0.00017
67 Torsion 9 1 6 13 0.96666 0.00017
68 Torsion 10 2 3 11 4.08938 0.00050
69 Torsion 12 5 6 13 -4.10458 -0.00049
Limiting step in negative mode 1 eval=-3.5D-03 grad=-1.2D-03 step= 9.0D-02
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.22850E-07
Largest S eigenvalue : 9.07386E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.23D-07 9.07D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 20896.5
Time prior to 1st pass: 20896.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3015817100 -8.06D+02 1.00D-03 2.26D-03 20961.1
d= 0,ls=0.0,diis 2 -469.3019298384 -3.48D-04 6.24D-05 2.70D-05 21025.7
d= 0,ls=0.0,diis 3 -469.3019329202 -3.08D-06 2.17D-05 2.52D-05 21090.2
d= 0,ls=0.0,diis 4 -469.3019357043 -2.78D-06 6.08D-06 3.35D-06 21154.8
d= 0,ls=0.0,diis 5 -469.3019360148 -3.10D-07 2.88D-06 6.72D-07 21219.4
Total DFT energy = -469.301936014797
One electron energy = -1313.708048122116
Coulomb energy = 565.474531290021
Exchange-Corr. energy = -57.617060366471
Nuclear repulsion energy = 336.548641183769
Numeric. integr. density = 60.000005671953
Total iterative time = 323.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248439D+00
MO Center= 2.9D+00, 6.7D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658615 8 Na s 207 0.455426 8 Na s
205 -0.276350 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185547D+00
MO Center= 2.9D+00, 6.7D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.507655 8 Na px 210 0.379050 8 Na px
215 0.375474 8 Na pz 212 0.280384 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185234D+00
MO Center= 2.9D+00, 6.7D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631571 8 Na py 211 0.471522 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182707D+00
MO Center= 2.9D+00, 6.7D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.506429 8 Na pz 212 0.379484 8 Na pz
213 -0.375637 8 Na px 210 -0.281448 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.362487D-01
MO Center= 1.4D+00, 9.2D-02, -1.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.472468 7 O s 184 0.373230 7 O s
93 0.192848 4 C s 176 -0.163282 7 O s
97 0.162379 4 C s
Vector 14 Occ=2.000000D+00 E=-7.990002D-01
MO Center= -1.0D+00, -4.8D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235418 2 C s 151 0.235753 6 C s
6 0.233292 1 C s 64 0.178599 3 C s
122 0.179088 5 C s
Vector 15 Occ=2.000000D+00 E=-7.025839D-01
MO Center= -8.4D-01, -3.6D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255122 2 C s 151 -0.254936 6 C s
64 0.246277 3 C s 122 -0.245916 5 C s
Vector 16 Occ=2.000000D+00 E=-6.768737D-01
MO Center= -7.9D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291791 1 C s 93 -0.232760 4 C s
64 -0.187639 3 C s 122 -0.187969 5 C s
180 0.164218 7 O s
Vector 17 Occ=2.000000D+00 E=-5.634624D-01
MO Center= -7.3D-01, -3.1D-02, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206581 2 C s 151 -0.206073 6 C s
64 -0.202632 3 C s 122 0.203269 5 C s
Vector 18 Occ=2.000000D+00 E=-5.427636D-01
MO Center= -7.9D-01, -3.4D-02, 5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.245687 4 C s 6 0.215151 1 C s
Vector 19 Occ=2.000000D+00 E=-4.685677D-01
MO Center= -1.0D+00, -5.2D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.157594 1 C px
Vector 20 Occ=2.000000D+00 E=-4.167417D-01
MO Center= -6.4D-01, 7.3D-02, 4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.175311 4 C py 36 -0.163958 2 C px
8 0.161243 1 C py
Vector 21 Occ=2.000000D+00 E=-4.164769D-01
MO Center= -3.9D-01, -1.1D-01, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.163335 4 C s
Vector 22 Occ=2.000000D+00 E=-3.789736D-01
MO Center= 9.1D-02, 1.4D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.214401 7 O px 94 0.204712 4 C px
185 -0.187491 7 O px 7 0.150477 1 C px
177 -0.150284 7 O px
Vector 23 Occ=2.000000D+00 E=-3.782614D-01
MO Center= -8.8D-01, -3.8D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153231 6 C py
Vector 24 Occ=2.000000D+00 E=-3.485352D-01
MO Center= 2.2D-01, 2.4D-02, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209031 4 C pz 183 0.179655 7 O pz
187 0.164893 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.202072D-01
MO Center= -1.1D+00, -4.2D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173088 1 C px 152 -0.153842 6 C px
36 -0.152945 2 C px 65 0.151335 3 C px
123 0.150596 5 C px
Vector 26 Occ=2.000000D+00 E=-3.097050D-01
MO Center= -6.5D-01, -1.9D-02, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179762 1 C py 37 -0.153872 2 C py
Vector 27 Occ=2.000000D+00 E=-2.812714D-01
MO Center= -3.3D-01, -8.6D-03, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.227355 7 O pz 187 0.215594 7 O pz
9 -0.183263 1 C pz 179 0.157247 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.138695D-01
MO Center= -7.3D-01, -2.9D-02, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.191581 2 C pz 154 -0.191351 6 C pz
67 0.181355 3 C pz 125 -0.181194 5 C pz
42 0.161425 2 C pz 158 -0.161445 6 C pz
129 -0.160464 5 C pz 71 0.159273 3 C pz
Vector 29 Occ=2.000000D+00 E=-2.132959D-01
MO Center= 1.3D+00, 8.5D-02, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.378133 7 O py 182 0.369817 7 O py
178 0.259362 7 O py 99 -0.222494 4 C py
Vector 30 Occ=2.000000D+00 E=-1.626971D-01
MO Center= -8.4D-02, 6.9D-03, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.228300 7 O pz 183 0.226848 7 O pz
101 0.196051 4 C s 9 0.194535 1 C pz
13 0.187664 1 C pz 179 0.157113 7 O pz
67 -0.155664 3 C pz 125 -0.155482 5 C pz
71 -0.150571 3 C pz 129 -0.150619 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.965118D-02
MO Center= 3.5D+00, 4.7D-02, -2.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.973392 8 Na s 101 -0.528108 4 C s
14 -0.380270 1 C s 209 0.307089 8 Na s
43 0.260309 2 C s 159 0.250442 6 C s
207 -0.203158 8 Na s 188 -0.201665 7 O s
102 0.187622 4 C px 221 -0.169072 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.024626D-02
MO Center= 3.2D+00, 2.4D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.306705 2 C s 159 -1.284560 6 C s
72 1.136787 3 C s 130 -1.033349 5 C s
274 0.837554 12 H s 264 -0.831895 11 H s
16 -0.817995 1 C py 103 -0.768529 4 C py
45 -0.763120 2 C py 74 0.765441 3 C py
Vector 33 Occ=0.000000D+00 E=-7.676917D-03
MO Center= 3.1D+00, 5.3D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.318636 1 C s 72 -0.627211 3 C s
130 -0.618568 5 C s 102 -0.594232 4 C px
101 0.395818 4 C s 226 0.376077 8 Na px
73 0.365958 3 C px 222 0.361081 8 Na px
131 0.356212 5 C px 219 0.330126 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.379307D-03
MO Center= 5.1D+00, -1.0D-02, -5.0D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.574549 1 C s 102 -1.029235 4 C px
209 0.979315 8 Na s 225 -0.951480 8 Na s
72 -0.784750 3 C s 208 0.677019 8 Na s
130 -0.645554 5 C s 228 0.630345 8 Na pz
226 -0.514052 8 Na px 161 -0.497793 6 C py
Vector 35 Occ=0.000000D+00 E= 5.914617D-03
MO Center= 9.5D-01, 1.1D-01, 2.7D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.093311 1 C s 102 -1.285779 4 C px
72 -1.233756 3 C s 130 -1.218324 5 C s
225 1.131380 8 Na s 15 0.772048 1 C px
159 -0.773021 6 C s 101 0.723371 4 C s
73 0.685155 3 C px 43 -0.613459 2 C s
Vector 36 Occ=0.000000D+00 E= 1.666003D-02
MO Center= 2.6D+00, 7.6D-02, -1.8D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.774571 5 C s 72 1.753727 3 C s
227 -1.616783 8 Na py 223 1.304192 8 Na py
43 -1.042419 2 C s 159 0.910291 6 C s
73 -0.902819 3 C px 44 -0.847052 2 C px
131 0.849346 5 C px 160 0.810530 6 C px
Vector 37 Occ=0.000000D+00 E= 1.780440D-02
MO Center= 2.9D+00, 5.4D-02, -1.7D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.497078 8 Na px 222 1.456342 8 Na px
228 -0.627177 8 Na pz 14 0.598134 1 C s
73 0.534830 3 C px 72 -0.495472 3 C s
244 0.462864 9 H s 97 0.392914 4 C s
209 -0.379278 8 Na s 131 0.371140 5 C px
Vector 38 Occ=0.000000D+00 E= 2.366177D-02
MO Center= 1.4D+00, 3.7D-02, -1.5D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.352651 1 C s 102 -2.496516 4 C px
130 -2.067626 5 C s 72 -2.000970 3 C s
224 1.880862 8 Na pz 45 1.488110 2 C py
161 -1.368543 6 C py 228 -1.342909 8 Na pz
73 1.227496 3 C px 131 1.169031 5 C px
Vector 39 Occ=0.000000D+00 E= 2.753842D-02
MO Center= -5.6D-01, -3.1D-02, 3.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.628995 6 C s 133 0.590760 5 C pz
75 -0.553130 3 C pz 223 -0.537438 8 Na py
162 -0.523004 6 C pz 264 0.500943 11 H s
46 0.495297 2 C pz 43 -0.452062 2 C s
274 -0.437346 12 H s 44 0.386152 2 C px
Vector 40 Occ=0.000000D+00 E= 3.430927D-02
MO Center= -4.4D-01, -3.5D-01, 3.1D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -3.649308 13 H s 159 3.583931 6 C s
130 3.173737 5 C s 254 3.072024 10 H s
72 -3.056655 3 C s 264 2.844297 11 H s
274 -2.838366 12 H s 43 -2.775655 2 C s
44 2.725519 2 C px 16 2.563805 1 C py
Vector 41 Occ=0.000000D+00 E= 3.538498D-02
MO Center= 1.5D-01, 1.8D-01, -4.4D-01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.320639 4 C s 43 4.209633 2 C s
244 -3.772680 9 H s 159 3.068767 6 C s
15 -2.881573 1 C px 254 -2.245166 10 H s
132 1.995748 5 C py 274 1.465190 12 H s
74 -1.426076 3 C py 284 -1.366505 13 H s
Vector 42 Occ=0.000000D+00 E= 4.635400D-02
MO Center= -1.9D-01, 4.6D-02, 6.6D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.853391 4 C s 14 5.723438 1 C s
15 5.493854 1 C px 274 -5.014454 12 H s
264 -4.782536 11 H s 244 4.573158 9 H s
159 -4.193009 6 C s 43 -4.165729 2 C s
132 -3.690910 5 C py 74 3.584448 3 C py
Vector 43 Occ=0.000000D+00 E= 4.806768D-02
MO Center= -5.1D-01, -2.6D-02, 5.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.356170 1 C s 102 -1.928224 4 C px
104 1.531330 4 C pz 274 -1.457513 12 H s
15 1.396722 1 C px 131 1.230678 5 C px
264 -1.206753 11 H s 101 1.141815 4 C s
72 -1.127871 3 C s 73 1.132890 3 C px
Vector 44 Occ=0.000000D+00 E= 5.761316D-02
MO Center= -4.5D-01, -3.6D-05, 3.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.576387 2 C s 159 -10.554427 6 C s
274 7.564694 12 H s 264 -7.399196 11 H s
131 -7.145296 5 C px 73 6.768255 3 C px
284 -5.641423 13 H s 103 -5.479429 4 C py
254 5.172566 10 H s 44 5.111959 2 C px
Vector 45 Occ=0.000000D+00 E= 6.282086D-02
MO Center= 1.6D+00, 1.2D-01, -1.5D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.304828 9 H s 254 -3.779100 10 H s
15 3.491773 1 C px 284 -3.232124 13 H s
45 2.659574 2 C py 102 -2.629628 4 C px
209 2.597767 8 Na s 14 2.579980 1 C s
72 -2.395629 3 C s 130 -2.349658 5 C s
Vector 46 Occ=0.000000D+00 E= 7.619037D-02
MO Center= -9.5D-03, -2.0D-01, -6.4D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -4.137025 13 H s 254 -4.065470 10 H s
274 4.082653 12 H s 244 3.860510 9 H s
264 3.590228 11 H s 209 -3.058891 8 Na s
159 2.952886 6 C s 132 2.815733 5 C py
101 -2.789755 4 C s 45 2.744850 2 C py
Vector 47 Occ=0.000000D+00 E= 7.819765D-02
MO Center= 3.1D+00, 1.6D-01, -2.3D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.655826 8 Na py 43 -2.362261 2 C s
264 -1.584084 11 H s 220 -1.529105 8 Na py
72 1.419977 3 C s 227 -1.310486 8 Na py
74 1.206668 3 C py 101 1.048922 4 C s
159 1.049937 6 C s 254 0.988763 10 H s
Vector 48 Occ=0.000000D+00 E= 7.974255D-02
MO Center= 2.8D+00, 4.7D-02, -1.9D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.921327 4 C s 14 2.828885 1 C s
244 2.517456 9 H s 15 2.236630 1 C px
222 -2.209240 8 Na px 130 -2.188457 5 C s
72 -2.159628 3 C s 254 -2.058618 10 H s
284 -2.057166 13 H s 161 -1.556315 6 C py
Vector 49 Occ=0.000000D+00 E= 9.195901D-02
MO Center= 6.4D-01, 8.7D-03, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.732415 1 C s 72 -8.252534 3 C s
130 -7.214182 5 C s 102 -6.938455 4 C px
45 4.048940 2 C py 73 3.548088 3 C px
161 -3.445661 6 C py 15 3.300462 1 C px
131 3.173557 5 C px 104 3.085550 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.804089D-02
MO Center= 6.6D-01, 6.9D-03, -8.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.216926 4 C s 14 7.040556 1 C s
159 -4.034270 6 C s 43 -3.668298 2 C s
130 -3.224025 5 C s 15 2.793047 1 C px
72 -2.374374 3 C s 284 -2.279642 13 H s
254 -2.162419 10 H s 161 -2.051702 6 C py
Vector 51 Occ=0.000000D+00 E= 1.038767D-01
MO Center= 1.1D+00, -2.1D-03, -1.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.168429 4 C s 209 3.678631 8 Na s
159 -3.544697 6 C s 43 -2.419472 2 C s
264 -1.731318 11 H s 222 -1.692150 8 Na px
188 1.623265 7 O s 274 -1.621556 12 H s
224 1.576431 8 Na pz 208 -1.459123 8 Na s
Vector 52 Occ=0.000000D+00 E= 1.069376D-01
MO Center= -3.6D-01, -3.2D-03, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.164802 2 C s 159 -4.859247 6 C s
130 -3.127851 5 C s 72 2.667043 3 C s
16 -2.648812 1 C py 161 -2.163289 6 C py
103 -2.121868 4 C py 45 -2.046687 2 C py
132 1.759863 5 C py 74 1.650791 3 C py
Vector 53 Occ=0.000000D+00 E= 1.173092D-01
MO Center= 1.9D-01, 8.7D-04, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.222293 1 C s 101 12.462910 4 C s
72 -9.596943 3 C s 130 -9.223171 5 C s
102 -8.930896 4 C px 15 5.517782 1 C px
159 -5.389186 6 C s 43 -5.060301 2 C s
45 5.061408 2 C py 161 -4.623269 6 C py
Vector 54 Occ=0.000000D+00 E= 1.296854D-01
MO Center= -1.1D+00, 5.2D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.479433 6 C s 43 -4.776448 2 C s
103 4.027645 4 C py 160 3.568016 6 C px
44 -3.279162 2 C px 72 3.259440 3 C s
101 -2.886033 4 C s 284 2.780469 13 H s
254 -2.189317 10 H s 161 2.175803 6 C py
Vector 55 Occ=0.000000D+00 E= 1.371037D-01
MO Center= -1.6D+00, -1.6D-01, 5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.331220 4 C s 43 -20.167579 2 C s
159 -20.005373 6 C s 15 10.014726 1 C px
244 8.560479 9 H s 132 -8.232640 5 C py
14 7.398208 1 C s 74 7.262547 3 C py
73 -6.826418 3 C px 131 -5.922334 5 C px
Vector 56 Occ=0.000000D+00 E= 1.452641D-01
MO Center= -4.9D-01, 1.3D-02, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.862388 5 C s 72 -17.748139 3 C s
160 -11.310011 6 C px 44 11.148486 2 C px
16 10.323209 1 C py 131 -4.869784 5 C px
73 4.802011 3 C px 254 4.778255 10 H s
162 4.753933 6 C pz 46 -4.409417 2 C pz
Vector 57 Occ=0.000000D+00 E= 1.470750D-01
MO Center= -1.0D+00, -4.2D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.737967 6 C py 284 7.165344 13 H s
254 -6.058242 10 H s 45 5.961450 2 C py
44 -4.628942 2 C px 160 3.611668 6 C px
16 -3.202168 1 C py 264 -2.378873 11 H s
274 2.125899 12 H s 159 -1.978208 6 C s
Vector 58 Occ=0.000000D+00 E= 1.484589D-01
MO Center= -1.6D+00, 1.9D-01, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.655912 1 C px 244 5.924268 9 H s
254 4.244244 10 H s 45 -3.120626 2 C py
73 2.813525 3 C px 74 2.766762 3 C py
132 -2.737149 5 C py 17 -2.540041 1 C pz
284 2.527040 13 H s 14 -2.493116 1 C s
Vector 59 Occ=0.000000D+00 E= 1.536063D-01
MO Center= -7.9D-01, -1.4D-01, 4.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.833199 1 C s 101 19.976926 4 C s
130 -16.729650 5 C s 72 -13.490369 3 C s
43 -12.019085 2 C s 15 10.914424 1 C px
102 -8.255130 4 C px 45 7.929080 2 C py
161 -6.518424 6 C py 244 6.307486 9 H s
Vector 60 Occ=0.000000D+00 E= 1.564965D-01
MO Center= 4.3D-01, -2.6D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.805324 1 C s 101 8.736912 4 C s
274 -8.163830 12 H s 131 8.113121 5 C px
15 7.545777 1 C px 43 -6.421494 2 C s
130 -5.467982 5 C s 264 -5.310813 11 H s
159 4.766864 6 C s 132 -4.394801 5 C py
Vector 61 Occ=0.000000D+00 E= 1.582111D-01
MO Center= 2.2D-01, 3.6D-01, 1.4D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.107446 6 C s 43 45.176001 2 C s
72 -28.540494 3 C s 130 25.970614 5 C s
73 24.968036 3 C px 131 -24.226387 5 C px
44 17.145440 2 C px 160 -16.187610 6 C px
103 -16.025436 4 C py 264 -12.024984 11 H s
Vector 62 Occ=0.000000D+00 E= 1.644955D-01
MO Center= -1.1D+00, -7.4D-02, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.940020 1 C s 72 -6.805526 3 C s
43 4.350744 2 C s 46 -3.794837 2 C pz
15 3.569022 1 C px 17 3.167272 1 C pz
73 3.088877 3 C px 162 -3.060758 6 C pz
130 -3.010912 5 C s 159 -2.653685 6 C s
Vector 63 Occ=0.000000D+00 E= 1.659631D-01
MO Center= -5.4D-01, -3.6D-02, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.239847 6 C s 43 -8.194132 2 C s
130 -3.831114 5 C s 44 -3.764315 2 C px
160 3.633522 6 C px 72 3.454616 3 C s
132 3.368762 5 C py 74 3.311502 3 C py
131 2.099061 5 C px 162 -1.831005 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.689645D-01
MO Center= 1.1D-01, 1.8D-01, 7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -5.297744 4 C pz 15 4.927705 1 C px
73 4.751068 3 C px 102 -4.509229 4 C px
160 -3.901788 6 C px 75 3.657562 3 C pz
133 3.641472 5 C pz 131 3.154902 5 C px
244 2.858761 9 H s 44 -2.814075 2 C px
Vector 65 Occ=0.000000D+00 E= 1.814150D-01
MO Center= -2.4D-01, 2.6D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.329009 2 C py 74 -10.192188 3 C py
132 -7.937316 5 C py 72 -7.663923 3 C s
161 7.484951 6 C py 103 7.432931 4 C py
264 7.048215 11 H s 159 6.106868 6 C s
274 -5.899501 12 H s 43 -5.193515 2 C s
Vector 66 Occ=0.000000D+00 E= 1.851126D-01
MO Center= -3.1D-03, -2.4D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.312665 1 C s 130 -12.433437 5 C s
72 -11.126701 3 C s 101 -9.708200 4 C s
161 -9.482652 6 C py 45 8.335547 2 C py
132 8.134806 5 C py 159 6.833982 6 C s
73 5.576735 3 C px 160 5.060321 6 C px
Vector 67 Occ=0.000000D+00 E= 1.935904D-01
MO Center= 3.7D-01, -5.9D-02, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.680723 5 C s 16 15.279060 1 C py
72 -15.077461 3 C s 160 -13.742697 6 C px
44 10.680576 2 C px 131 -6.523768 5 C px
14 -5.705177 1 C s 73 4.749680 3 C px
74 3.596098 3 C py 133 3.439582 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.943574D-01
MO Center= -1.5D+00, -3.2D-02, 8.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.890686 4 C s 14 13.741004 1 C s
44 10.623992 2 C px 160 9.625120 6 C px
15 -8.806130 1 C px 244 -8.194505 9 H s
254 7.703993 10 H s 284 7.636900 13 H s
159 7.103799 6 C s 131 6.326610 5 C px
Vector 69 Occ=0.000000D+00 E= 2.013705D-01
MO Center= 3.3D-01, -2.2D-02, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.304952 1 C s 72 -20.555332 3 C s
130 -15.906244 5 C s 101 -13.608511 4 C s
44 12.598346 2 C px 159 11.072568 6 C s
160 10.262473 6 C px 45 8.730773 2 C py
73 7.894781 3 C px 132 7.138850 5 C py
Vector 70 Occ=0.000000D+00 E= 2.251450D-01
MO Center= -1.1D+00, -5.3D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.675012 2 C s 159 -68.339683 6 C s
16 -34.652120 1 C py 103 -23.799241 4 C py
130 -21.441484 5 C s 72 17.034528 3 C s
161 -15.980931 6 C py 160 15.256723 6 C px
45 -14.909325 2 C py 73 14.158708 3 C px
Vector 71 Occ=0.000000D+00 E= 2.291242D-01
MO Center= -1.7D-01, -2.9D-02, 6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 68.099652 1 C s 101 53.369881 4 C s
72 -33.337590 3 C s 130 -32.682857 5 C s
159 -29.062725 6 C s 43 -22.794695 2 C s
15 14.704811 1 C px 102 -12.573061 4 C px
45 10.279941 2 C py 161 -10.012318 6 C py
Vector 72 Occ=0.000000D+00 E= 2.326761D-01
MO Center= -6.4D-01, -5.2D-02, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.565247 1 C s 72 -8.911527 3 C s
101 8.479689 4 C s 43 -6.546275 2 C s
46 -4.639478 2 C pz 162 -3.813937 6 C pz
130 -3.790764 5 C s 15 3.697226 1 C px
133 3.332144 5 C pz 102 -3.229976 4 C px
Vector 73 Occ=0.000000D+00 E= 2.445855D-01
MO Center= 7.0D-01, 7.2D-02, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.678242 1 C s 101 -37.262604 4 C s
72 -36.042338 3 C s 73 20.276746 3 C px
130 -19.743675 5 C s 159 19.657307 6 C s
44 19.513045 2 C px 131 16.249452 5 C px
45 14.720578 2 C py 43 13.012065 2 C s
Vector 74 Occ=0.000000D+00 E= 2.476586D-01
MO Center= -5.0D-01, -8.6D-02, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -75.726237 5 C s 72 70.560413 3 C s
160 41.267887 6 C px 16 -38.035830 1 C py
44 -37.356268 2 C px 159 35.425352 6 C s
43 -32.451755 2 C s 131 31.165053 5 C px
73 -28.185300 3 C px 103 14.318766 4 C py
Vector 75 Occ=0.000000D+00 E= 2.582192D-01
MO Center= 3.8D-01, 5.9D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.999510 4 C s 159 -32.439034 6 C s
43 -26.320026 2 C s 73 -16.847767 3 C px
131 -16.391449 5 C px 14 -12.672151 1 C s
44 -10.334824 2 C px 45 -8.109185 2 C py
160 -7.991712 6 C px 132 -7.949145 5 C py
Vector 76 Occ=0.000000D+00 E= 2.721881D-01
MO Center= 1.7D+00, 2.9D-02, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.450687 4 C s 159 -13.620261 6 C s
14 12.813842 1 C s 43 -12.638452 2 C s
130 -11.381970 5 C s 44 -7.697359 2 C px
102 -6.957882 4 C px 74 6.104476 3 C py
73 -5.233637 3 C px 132 -5.228302 5 C py
Vector 77 Occ=0.000000D+00 E= 2.848476D-01
MO Center= 1.4D+00, 3.5D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 51.497520 4 C s 130 -38.128389 5 C s
14 29.827774 1 C s 159 -26.135215 6 C s
43 -24.332085 2 C s 44 -18.211526 2 C px
102 -15.682073 4 C px 16 -14.556816 1 C py
15 13.174681 1 C px 74 12.876380 3 C py
Vector 78 Occ=0.000000D+00 E= 2.862395D-01
MO Center= 1.3D+00, -3.6D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.922694 3 C s 130 -43.564769 5 C s
101 -38.430730 4 C s 160 32.318947 6 C px
16 -31.385748 1 C py 44 -20.559879 2 C px
43 19.680181 2 C s 159 18.545382 6 C s
131 15.656014 5 C px 45 -15.203051 2 C py
Vector 79 Occ=0.000000D+00 E= 3.068842D-01
MO Center= 1.0D+00, 6.9D-02, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.988943 4 C s 43 -14.865189 2 C s
14 -14.221738 1 C s 97 -10.359829 4 C s
73 -10.106199 3 C px 160 -9.988239 6 C px
130 9.659806 5 C s 131 -8.510720 5 C px
132 -7.569841 5 C py 159 -7.282849 6 C s
Vector 80 Occ=0.000000D+00 E= 3.096943D-01
MO Center= -3.1D-01, -1.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.723950 6 C s 43 -25.242778 2 C s
131 17.113791 5 C px 14 9.368177 1 C s
16 9.408088 1 C py 73 -9.202445 3 C px
101 -7.494713 4 C s 74 -7.368758 3 C py
130 -7.397482 5 C s 103 7.278244 4 C py
Vector 81 Occ=0.000000D+00 E= 3.132173D-01
MO Center= -8.3D-01, 5.8D-02, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.916995 1 C s 72 -24.638475 3 C s
130 -18.027396 5 C s 45 15.902463 2 C py
73 13.139127 3 C px 43 12.447222 2 C s
161 -12.315525 6 C py 44 10.209727 2 C px
132 10.012382 5 C py 101 -9.844468 4 C s
Vector 82 Occ=0.000000D+00 E= 3.248362D-01
MO Center= -5.0D-01, -5.8D-02, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.017974 6 C py 130 9.009118 5 C s
45 -7.925704 2 C py 132 -7.829179 5 C py
74 7.199750 3 C py 284 6.855435 13 H s
15 -6.769652 1 C px 274 -6.320607 12 H s
254 6.215123 10 H s 264 -6.173217 11 H s
Vector 83 Occ=0.000000D+00 E= 3.323337D-01
MO Center= -1.8D-01, 1.3D-01, -9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.120088 1 C s 101 34.044158 4 C s
130 -30.398141 5 C s 43 -22.842770 2 C s
15 17.438571 1 C px 102 -10.846400 4 C px
131 9.743417 5 C px 44 -9.509457 2 C px
45 9.278189 2 C py 244 8.780315 9 H s
Vector 84 Occ=0.000000D+00 E= 3.324155D-01
MO Center= -1.0D+00, -2.5D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.578045 3 C s 130 -44.591325 5 C s
159 39.672051 6 C s 43 -32.537566 2 C s
160 31.306420 6 C px 44 -30.684134 2 C px
73 -26.173103 3 C px 131 25.400328 5 C px
16 -24.172117 1 C py 103 14.719168 4 C py
Vector 85 Occ=0.000000D+00 E= 3.456819D-01
MO Center= 1.3D+00, 1.6D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -27.527800 6 C s 43 25.622039 2 C s
103 -13.816590 4 C py 16 -10.168922 1 C py
45 -10.018122 2 C py 161 -9.586761 6 C py
74 8.435766 3 C py 131 -7.635345 5 C px
130 -7.407201 5 C s 132 7.018897 5 C py
Vector 86 Occ=0.000000D+00 E= 3.516315D-01
MO Center= 1.2D+00, 1.9D-02, 8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.355869 1 C px 43 5.834118 2 C s
73 4.003788 3 C px 244 3.758805 9 H s
101 -3.106386 4 C s 191 2.768679 7 O pz
208 2.719280 8 Na s 243 2.476960 9 H s
17 -2.319463 1 C pz 161 -2.253286 6 C py
Vector 87 Occ=0.000000D+00 E= 3.766596D-01
MO Center= 8.1D-01, 4.0D-02, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.161175 4 C s 14 30.603938 1 C s
15 16.494112 1 C px 159 -15.785950 6 C s
43 -15.691521 2 C s 72 -14.944006 3 C s
130 -14.573633 5 C s 244 7.922669 9 H s
188 -7.728043 7 O s 45 6.460398 2 C py
Vector 88 Occ=0.000000D+00 E= 3.814265D-01
MO Center= 1.2D+00, 6.9D-02, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.211265 1 C s 72 -21.325788 3 C s
73 12.413217 3 C px 15 11.294663 1 C px
101 11.025686 4 C s 130 -9.204295 5 C s
159 -9.039726 6 C s 44 7.417175 2 C px
264 -6.489064 11 H s 74 6.285031 3 C py
Vector 89 Occ=0.000000D+00 E= 3.830598D-01
MO Center= -6.6D-01, -3.4D-02, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.815911 5 C s 159 -22.771246 6 C s
43 22.603593 2 C s 131 -20.239529 5 C px
72 -17.811837 3 C s 73 14.453767 3 C px
160 -14.096901 6 C px 103 -13.286169 4 C py
44 11.870157 2 C px 16 11.706961 1 C py
Vector 90 Occ=0.000000D+00 E= 4.123479D-01
MO Center= 9.7D-01, 4.1D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.638143 4 C s 14 15.174267 1 C s
159 -13.440785 6 C s 43 -10.472551 2 C s
188 -8.462170 7 O s 72 -5.957332 3 C s
131 -5.093687 5 C px 161 -5.086791 6 C py
130 -4.676508 5 C s 45 3.874489 2 C py
Vector 91 Occ=0.000000D+00 E= 4.149121D-01
MO Center= -1.9D-01, 4.4D-03, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.037278 2 C s 159 -10.580059 6 C s
45 -8.942460 2 C py 161 -7.971240 6 C py
126 4.996360 5 C s 103 -4.931744 4 C py
254 4.792845 10 H s 68 -4.637933 3 C s
284 -4.023424 13 H s 72 3.758669 3 C s
Vector 92 Occ=0.000000D+00 E= 4.436154D-01
MO Center= -9.6D-01, -4.0D-02, 5.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.673726 4 C s 159 -6.656975 6 C s
10 5.767585 1 C s 43 -5.588524 2 C s
14 4.183136 1 C s 72 -4.179082 3 C s
39 3.884387 2 C s 155 3.694796 6 C s
15 2.948862 1 C px 126 2.959844 5 C s
Vector 93 Occ=0.000000D+00 E= 4.456260D-01
MO Center= 1.7D+00, 6.7D-02, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.779309 5 C s 72 30.377994 3 C s
16 -15.788185 1 C py 160 14.905336 6 C px
44 -14.749395 2 C px 73 -13.772174 3 C px
131 13.347835 5 C px 43 -10.493067 2 C s
159 9.177636 6 C s 45 -8.593805 2 C py
Vector 94 Occ=0.000000D+00 E= 4.524223D-01
MO Center= -1.9D-01, 1.5D-02, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.456501 4 C s 14 31.848376 1 C s
102 -15.562169 4 C px 159 -15.062837 6 C s
43 -14.295734 2 C s 72 -13.709190 3 C s
130 -12.034062 5 C s 15 11.043196 1 C px
45 9.085964 2 C py 161 -8.820474 6 C py
Vector 95 Occ=0.000000D+00 E= 4.782820D-01
MO Center= 5.3D-01, 1.5D-02, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.141469 1 C s 101 10.918346 4 C s
102 -8.752903 4 C px 130 -7.002010 5 C s
159 -6.157666 6 C s 43 -5.704441 2 C s
72 -5.324760 3 C s 68 -5.081046 3 C s
126 -4.501659 5 C s 161 -3.393637 6 C py
Vector 96 Occ=0.000000D+00 E= 4.822442D-01
MO Center= -7.5D-01, -2.6D-02, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.250524 3 C s 130 -8.438470 5 C s
43 6.995293 2 C s 159 -5.347001 6 C s
16 -5.218346 1 C py 126 5.229572 5 C s
39 -5.163300 2 C s 155 5.098173 6 C s
68 -4.863199 3 C s 160 3.894334 6 C px
Vector 97 Occ=0.000000D+00 E= 5.170559D-01
MO Center= 1.6D-02, 1.1D-02, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.384730 1 C s 97 10.305187 4 C s
130 -9.971992 5 C s 131 7.818049 5 C px
73 6.665215 3 C px 72 -6.565799 3 C s
160 6.346139 6 C px 101 -5.757908 4 C s
159 5.324769 6 C s 188 -4.830058 7 O s
center of mass
--------------
x = 0.49292079 y = 0.00961439 z = -0.15776269
moments of inertia (a.u.)
------------------
729.941787155500 -34.194173497879 690.409297359308
-34.194173497879 1750.241585925152 21.812544930746
690.409297359308 21.812544930746 1649.207117743086
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.740540 -8.529801 -8.529801 19.800142
1 0 1 0 -0.007187 -0.105095 -0.105095 0.203003
1 0 0 1 -2.911567 0.665469 0.665469 -4.242506
2 2 0 0 -17.993189 -358.789101 -358.789101 699.585013
2 1 1 0 -0.056006 -8.492014 -8.492014 16.928022
2 1 0 1 -17.111810 167.540489 167.540489 -352.192788
2 0 2 0 -34.052394 -111.865850 -111.865850 189.679306
2 0 1 1 -0.321142 5.532975 5.532975 -11.387092
2 0 0 2 -25.028952 -116.301493 -116.301493 207.574034
Line search:
step= 1.00 grad=-2.5D-04 hess= 1.3D-04 energy= -469.301936 mode=accept
new step= 1.00 predicted energy= -469.301936
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.17676572 -0.11392636 0.89788705
2 C 6.0000 -1.56218159 1.12126754 0.70507210
3 C 6.0000 -0.23203329 1.20598612 0.31544021
4 C 6.0000 0.55211620 0.04598135 0.10653852
5 C 6.0000 -0.09304558 -1.19780129 0.31171824
6 C 6.0000 -1.42381745 -1.26944844 0.70204756
7 O 8.0000 1.81424309 0.11669055 -0.26334048
8 Na 11.0000 2.91468959 0.06672611 -1.96780713
9 H 1.0000 -3.21372063 -0.17430079 1.19713594
10 H 1.0000 -2.12689075 2.03395586 0.85310923
11 H 1.0000 0.24410275 2.17079194 0.19062055
12 H 1.0000 0.49180619 -2.10109988 0.18610262
13 H 1.0000 -1.87867849 -2.24178787 0.84837443
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 336.5486411838
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
19.8001420774 0.2030026706 -4.2425056718
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.22850E-07
Largest S eigenvalue : 9.07386E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.23D-07 9.07D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 21223.3
Time prior to 1st pass: 21223.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3019360863 -8.06D+02 2.04D-06 9.19D-08 21288.2
d= 0,ls=0.0,diis 2 -469.3019360602 2.61D-08 1.34D-06 3.36D-07 21353.0
Total DFT energy = -469.301936060196
One electron energy = -1313.708630694742
Coulomb energy = 565.475172980108
Exchange-Corr. energy = -57.617119529330
Nuclear repulsion energy = 336.548641183769
Numeric. integr. density = 60.000005671678
Total iterative time = 129.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248432D+00
MO Center= 2.9D+00, 6.7D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658616 8 Na s 207 0.455425 8 Na s
205 -0.276350 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185540D+00
MO Center= 2.9D+00, 6.7D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.507653 8 Na px 210 0.379049 8 Na px
215 0.375480 8 Na pz 212 0.280389 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185227D+00
MO Center= 2.9D+00, 6.7D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631573 8 Na py 211 0.471524 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182699D+00
MO Center= 2.9D+00, 6.7D-02, -2.0D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.506427 8 Na pz 212 0.379482 8 Na pz
213 -0.375641 8 Na px 210 -0.281451 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.362401D-01
MO Center= 1.4D+00, 9.2D-02, -1.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.472456 7 O s 184 0.373220 7 O s
93 0.192861 4 C s 176 -0.163278 7 O s
97 0.162384 4 C s
Vector 14 Occ=2.000000D+00 E=-7.990094D-01
MO Center= -1.0D+00, -4.8D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235420 2 C s 151 0.235743 6 C s
6 0.233322 1 C s 64 0.178599 3 C s
122 0.179064 5 C s
Vector 15 Occ=2.000000D+00 E=-7.025849D-01
MO Center= -8.4D-01, -3.6D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255100 2 C s 151 -0.254957 6 C s
64 0.246298 3 C s 122 -0.245894 5 C s
Vector 16 Occ=2.000000D+00 E=-6.768863D-01
MO Center= -7.9D-01, -3.4D-02, 5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291801 1 C s 93 -0.232757 4 C s
64 -0.187621 3 C s 122 -0.188001 5 C s
180 0.164223 7 O s
Vector 17 Occ=2.000000D+00 E=-5.634664D-01
MO Center= -7.3D-01, -3.1D-02, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206581 2 C s 151 -0.206061 6 C s
64 -0.202631 3 C s 122 0.203277 5 C s
Vector 18 Occ=2.000000D+00 E=-5.427674D-01
MO Center= -7.9D-01, -3.4D-02, 5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.245692 4 C s 6 0.215146 1 C s
Vector 19 Occ=2.000000D+00 E=-4.685758D-01
MO Center= -1.0D+00, -5.2D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.157627 1 C px
Vector 20 Occ=2.000000D+00 E=-4.167466D-01
MO Center= -6.4D-01, 7.1D-02, 4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.175798 4 C py 36 -0.163936 2 C px
8 0.161697 1 C py
Vector 21 Occ=2.000000D+00 E=-4.164746D-01
MO Center= -3.9D-01, -1.1D-01, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.163823 4 C s
Vector 22 Occ=2.000000D+00 E=-3.789752D-01
MO Center= 9.1D-02, 1.4D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.214387 7 O px 94 0.204706 4 C px
185 -0.187481 7 O px 7 0.150495 1 C px
177 -0.150274 7 O px
Vector 23 Occ=2.000000D+00 E=-3.782622D-01
MO Center= -8.8D-01, -3.8D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.152967 6 C py
Vector 24 Occ=2.000000D+00 E=-3.485362D-01
MO Center= 2.2D-01, 2.4D-02, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209026 4 C pz 183 0.179626 7 O pz
187 0.164867 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.202143D-01
MO Center= -1.1D+00, -4.2D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173058 1 C px 152 -0.153846 6 C px
36 -0.152941 2 C px 65 0.151337 3 C px
123 0.150606 5 C px
Vector 26 Occ=2.000000D+00 E=-3.097081D-01
MO Center= -6.5D-01, -1.9D-02, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179756 1 C py 37 -0.153858 2 C py
Vector 27 Occ=2.000000D+00 E=-2.812740D-01
MO Center= -3.3D-01, -8.5D-03, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.227351 7 O pz 187 0.215590 7 O pz
9 -0.183281 1 C pz 179 0.157244 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.138701D-01
MO Center= -7.3D-01, -2.9D-02, 4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.191676 2 C pz 154 -0.191457 6 C pz
67 0.181566 3 C pz 125 -0.181392 5 C pz
42 0.161494 2 C pz 158 -0.161520 6 C pz
129 -0.160551 5 C pz 71 0.159379 3 C pz
Vector 29 Occ=2.000000D+00 E=-2.132851D-01
MO Center= 1.3D+00, 8.5D-02, -1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.378407 7 O py 182 0.370086 7 O py
178 0.259549 7 O py 99 -0.222645 4 C py
Vector 30 Occ=2.000000D+00 E=-1.627018D-01
MO Center= -8.4D-02, 6.9D-03, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.228320 7 O pz 183 0.226869 7 O pz
101 0.196061 4 C s 9 0.194532 1 C pz
13 0.187663 1 C pz 179 0.157127 7 O pz
67 -0.155660 3 C pz 125 -0.155492 5 C pz
71 -0.150565 3 C pz 129 -0.150627 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.964869D-02
MO Center= 3.5D+00, 4.7D-02, -2.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.973320 8 Na s 101 -0.528096 4 C s
14 -0.380123 1 C s 209 0.307066 8 Na s
43 0.260322 2 C s 159 0.250461 6 C s
207 -0.203149 8 Na s 188 -0.201660 7 O s
102 0.187603 4 C px 221 -0.169107 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.024416D-02
MO Center= 3.2D+00, 2.4D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.306863 2 C s 159 -1.284782 6 C s
72 1.136730 3 C s 130 -1.033507 5 C s
274 0.837697 12 H s 264 -0.832036 11 H s
16 -0.818032 1 C py 103 -0.768648 4 C py
45 -0.763182 2 C py 74 0.765563 3 C py
Vector 33 Occ=0.000000D+00 E=-7.675379D-03
MO Center= 3.1D+00, 5.3D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.318301 1 C s 72 -0.627115 3 C s
130 -0.618334 5 C s 102 -0.594007 4 C px
101 0.395527 4 C s 226 0.376135 8 Na px
73 0.365907 3 C px 222 0.361222 8 Na px
131 0.356191 5 C px 219 0.330130 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.377976D-03
MO Center= 5.1D+00, -1.0D-02, -5.0D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.574807 1 C s 102 -1.029332 4 C px
209 0.979283 8 Na s 225 -0.951452 8 Na s
72 -0.784808 3 C s 208 0.677036 8 Na s
130 -0.645776 5 C s 228 0.630364 8 Na pz
226 -0.513868 8 Na px 161 -0.497868 6 C py
Vector 35 Occ=0.000000D+00 E= 5.915503D-03
MO Center= 9.5D-01, 1.1D-01, 2.7D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.092712 1 C s 102 -1.285527 4 C px
72 -1.233646 3 C s 130 -1.218086 5 C s
225 1.131326 8 Na s 15 0.772126 1 C px
159 -0.772942 6 C s 101 0.723234 4 C s
73 0.685059 3 C px 43 -0.613589 2 C s
Vector 36 Occ=0.000000D+00 E= 1.666190D-02
MO Center= 2.6D+00, 7.6D-02, -1.8D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.774702 5 C s 72 1.753995 3 C s
227 -1.616722 8 Na py 223 1.304191 8 Na py
43 -1.042002 2 C s 159 0.910042 6 C s
73 -0.902708 3 C px 44 -0.847213 2 C px
131 0.849281 5 C px 160 0.810694 6 C px
Vector 37 Occ=0.000000D+00 E= 1.780575D-02
MO Center= 2.9D+00, 5.4D-02, -1.7D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.497062 8 Na px 222 1.456516 8 Na px
228 -0.626951 8 Na pz 14 0.597276 1 C s
73 0.534892 3 C px 72 -0.495592 3 C s
244 0.463350 9 H s 97 0.392970 4 C s
209 -0.379346 8 Na s 131 0.370751 5 C px
Vector 38 Occ=0.000000D+00 E= 2.366174D-02
MO Center= 1.4D+00, 3.7D-02, -1.5D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.353337 1 C s 102 -2.496606 4 C px
130 -2.067901 5 C s 72 -2.001112 3 C s
224 1.880748 8 Na pz 45 1.488409 2 C py
161 -1.368719 6 C py 228 -1.342834 8 Na pz
73 1.227763 3 C px 131 1.169283 5 C px
Vector 39 Occ=0.000000D+00 E= 2.753705D-02
MO Center= -5.6D-01, -3.1D-02, 3.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.628767 6 C s 133 0.590776 5 C pz
75 -0.553171 3 C pz 223 -0.537447 8 Na py
162 -0.522929 6 C pz 264 0.500950 11 H s
46 0.495250 2 C pz 43 -0.451991 2 C s
274 -0.437372 12 H s 44 0.386385 2 C px
Vector 40 Occ=0.000000D+00 E= 3.430914D-02
MO Center= -4.4D-01, -3.5D-01, 3.1D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -3.649741 13 H s 159 3.584678 6 C s
130 3.173961 5 C s 254 3.071929 10 H s
72 -3.056312 3 C s 264 2.844438 11 H s
274 -2.837241 12 H s 43 -2.774180 2 C s
44 2.725805 2 C px 16 2.563733 1 C py
Vector 41 Occ=0.000000D+00 E= 3.538287D-02
MO Center= 1.5D-01, 1.8D-01, -4.4D-01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.321651 4 C s 43 4.210300 2 C s
244 -3.772907 9 H s 159 3.068325 6 C s
15 -2.882060 1 C px 254 -2.245208 10 H s
132 1.996272 5 C py 274 1.466245 12 H s
74 -1.425951 3 C py 284 -1.365049 13 H s
Vector 42 Occ=0.000000D+00 E= 4.635462D-02
MO Center= -1.9D-01, 4.6D-02, 6.5D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.851556 4 C s 14 5.721048 1 C s
15 5.492647 1 C px 274 -5.012685 12 H s
264 -4.781060 11 H s 244 4.572718 9 H s
159 -4.192296 6 C s 43 -4.164743 2 C s
132 -3.689802 5 C py 74 3.583445 3 C py
Vector 43 Occ=0.000000D+00 E= 4.806082D-02
MO Center= -5.1D-01, -2.6D-02, 5.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.361024 1 C s 102 -1.930100 4 C px
104 1.531147 4 C pz 274 -1.461377 12 H s
15 1.401252 1 C px 131 1.231319 5 C px
264 -1.210706 11 H s 101 1.151909 4 C s
72 -1.128568 3 C s 73 1.133547 3 C px
Vector 44 Occ=0.000000D+00 E= 5.761271D-02
MO Center= -4.5D-01, -6.8D-05, 3.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.576751 2 C s 159 -10.554351 6 C s
274 7.565062 12 H s 264 -7.399255 11 H s
131 -7.145481 5 C px 73 6.768306 3 C px
284 -5.640929 13 H s 103 -5.479393 4 C py
254 5.172559 10 H s 44 5.111945 2 C px
Vector 45 Occ=0.000000D+00 E= 6.282059D-02
MO Center= 1.6D+00, 1.2D-01, -1.5D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.304399 9 H s 254 -3.779256 10 H s
15 3.491302 1 C px 284 -3.232523 13 H s
45 2.659811 2 C py 102 -2.629706 4 C px
209 2.597561 8 Na s 14 2.580490 1 C s
72 -2.396142 3 C s 130 -2.349918 5 C s
Vector 46 Occ=0.000000D+00 E= 7.619084D-02
MO Center= -1.0D-02, -2.0D-01, -6.4D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -4.137614 13 H s 254 -4.065921 10 H s
274 4.083321 12 H s 244 3.860729 9 H s
264 3.591063 11 H s 209 -3.059201 8 Na s
159 2.951842 6 C s 132 2.815993 5 C py
101 -2.789451 4 C s 45 2.744929 2 C py
Vector 47 Occ=0.000000D+00 E= 7.820027D-02
MO Center= 3.1D+00, 1.5D-01, -2.3D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.656098 8 Na py 43 -2.361761 2 C s
264 -1.583184 11 H s 220 -1.529272 8 Na py
72 1.419413 3 C s 227 -1.310622 8 Na py
74 1.206014 3 C py 101 1.047884 4 C s
159 1.050889 6 C s 254 0.987611 10 H s
Vector 48 Occ=0.000000D+00 E= 7.974316D-02
MO Center= 2.8D+00, 4.7D-02, -1.9D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.921962 4 C s 14 2.828358 1 C s
244 2.515988 9 H s 15 2.235612 1 C px
222 -2.209289 8 Na px 130 -2.187742 5 C s
72 -2.159078 3 C s 254 -2.057300 10 H s
284 -2.056004 13 H s 161 -1.555546 6 C py
Vector 49 Occ=0.000000D+00 E= 9.195657D-02
MO Center= 6.4D-01, 8.7D-03, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.728745 1 C s 72 -8.250878 3 C s
130 -7.212800 5 C s 102 -6.936700 4 C px
45 4.048153 2 C py 73 3.547376 3 C px
161 -3.445039 6 C py 15 3.299609 1 C px
131 3.172891 5 C px 104 3.084790 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.804120D-02
MO Center= 6.6D-01, 6.9D-03, -8.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.214658 4 C s 14 7.040424 1 C s
159 -4.032949 6 C s 43 -3.667009 2 C s
130 -3.224143 5 C s 15 2.792674 1 C px
72 -2.374060 3 C s 284 -2.279752 13 H s
254 -2.162576 10 H s 161 -2.051753 6 C py
Vector 51 Occ=0.000000D+00 E= 1.038791D-01
MO Center= 1.1D+00, -1.9D-03, -1.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.171382 4 C s 209 3.679071 8 Na s
159 -3.544965 6 C s 43 -2.420963 2 C s
264 -1.731239 11 H s 222 -1.692331 8 Na px
188 1.623521 7 O s 274 -1.621858 12 H s
224 1.576903 8 Na pz 208 -1.459848 8 Na s
Vector 52 Occ=0.000000D+00 E= 1.069382D-01
MO Center= -3.6D-01, -3.4D-03, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.164955 2 C s 159 -4.859905 6 C s
130 -3.126218 5 C s 72 2.665850 3 C s
16 -2.648212 1 C py 161 -2.163066 6 C py
103 -2.122146 4 C py 45 -2.046653 2 C py
132 1.759513 5 C py 74 1.650767 3 C py
Vector 53 Occ=0.000000D+00 E= 1.173065D-01
MO Center= 1.9D-01, 9.4D-04, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.225355 1 C s 101 12.462988 4 C s
72 -9.598266 3 C s 130 -9.224790 5 C s
102 -8.931701 4 C px 15 5.518344 1 C px
159 -5.388881 6 C s 43 -5.060553 2 C s
45 5.062117 2 C py 161 -4.623821 6 C py
Vector 54 Occ=0.000000D+00 E= 1.296833D-01
MO Center= -1.1D+00, 5.2D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.485003 6 C s 43 -4.781215 2 C s
103 4.029280 4 C py 160 3.570425 6 C px
44 -3.281513 2 C px 72 3.263299 3 C s
101 -2.886689 4 C s 284 2.781460 13 H s
254 -2.190386 10 H s 161 2.176226 6 C py
Vector 55 Occ=0.000000D+00 E= 1.371020D-01
MO Center= -1.6D+00, -1.6D-01, 5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.330668 4 C s 43 -20.168566 2 C s
159 -20.004904 6 C s 15 10.017598 1 C px
244 8.562886 9 H s 132 -8.233209 5 C py
14 7.399993 1 C s 74 7.263519 3 C py
73 -6.825106 3 C px 131 -5.920470 5 C px
Vector 56 Occ=0.000000D+00 E= 1.452638D-01
MO Center= -4.9D-01, 1.3D-02, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.863534 5 C s 72 -17.749688 3 C s
160 -11.311806 6 C px 44 11.150593 2 C px
16 10.324543 1 C py 131 -4.871007 5 C px
73 4.802805 3 C px 254 4.781166 10 H s
162 4.754173 6 C pz 46 -4.409735 2 C pz
Vector 57 Occ=0.000000D+00 E= 1.470754D-01
MO Center= -1.0D+00, -4.2D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.738038 6 C py 284 7.164199 13 H s
254 -6.056673 10 H s 45 5.962205 2 C py
44 -4.625847 2 C px 160 3.608760 6 C px
16 -3.199037 1 C py 264 -2.378258 11 H s
274 2.123395 12 H s 159 -1.976880 6 C s
Vector 58 Occ=0.000000D+00 E= 1.484554D-01
MO Center= -1.6D+00, 1.9D-01, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.656059 1 C px 244 5.923704 9 H s
254 4.243308 10 H s 45 -3.119493 2 C py
73 2.815482 3 C px 74 2.765172 3 C py
132 -2.735120 5 C py 17 -2.540477 1 C pz
284 2.524476 13 H s 14 -2.487102 1 C s
Vector 59 Occ=0.000000D+00 E= 1.536043D-01
MO Center= -7.9D-01, -1.4D-01, 4.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.831610 1 C s 101 19.975202 4 C s
130 -16.726905 5 C s 72 -13.491192 3 C s
43 -12.015650 2 C s 15 10.911213 1 C px
102 -8.254651 4 C px 45 7.928875 2 C py
161 -6.519862 6 C py 244 6.305229 9 H s
Vector 60 Occ=0.000000D+00 E= 1.564976D-01
MO Center= 4.3D-01, -2.6D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.809712 1 C s 101 8.738512 4 C s
274 -8.158196 12 H s 131 8.100180 5 C px
15 7.547767 1 C px 43 -6.397045 2 C s
130 -5.453580 5 C s 264 -5.317118 11 H s
159 4.741601 6 C s 132 -4.393180 5 C py
Vector 61 Occ=0.000000D+00 E= 1.582118D-01
MO Center= 2.2D-01, 3.6D-01, 1.3D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.109739 6 C s 43 45.180122 2 C s
72 -28.537310 3 C s 130 25.972276 5 C s
73 24.966286 3 C px 131 -24.230259 5 C px
44 17.145206 2 C px 160 -16.186765 6 C px
103 -16.025764 4 C py 264 -12.022018 11 H s
Vector 62 Occ=0.000000D+00 E= 1.644926D-01
MO Center= -1.1D+00, -7.4D-02, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.945040 1 C s 72 -6.809108 3 C s
43 4.350205 2 C s 46 -3.795319 2 C pz
15 3.571307 1 C px 17 3.166922 1 C pz
73 3.091123 3 C px 162 -3.061145 6 C pz
130 -3.011481 5 C s 159 -2.656857 6 C s
Vector 63 Occ=0.000000D+00 E= 1.659618D-01
MO Center= -5.4D-01, -3.6D-02, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.238680 6 C s 43 -8.194065 2 C s
130 -3.828367 5 C s 44 -3.763678 2 C px
160 3.632223 6 C px 72 3.454127 3 C s
132 3.368366 5 C py 74 3.311541 3 C py
131 2.097900 5 C px 162 -1.830182 6 C pz
Vector 64 Occ=0.000000D+00 E= 1.689641D-01
MO Center= 1.1D-01, 1.8D-01, 7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -5.297636 4 C pz 15 4.926288 1 C px
73 4.749141 3 C px 102 -4.508933 4 C px
160 -3.901457 6 C px 75 3.657745 3 C pz
133 3.640826 5 C pz 131 3.155559 5 C px
244 2.858142 9 H s 44 -2.815560 2 C px
Vector 65 Occ=0.000000D+00 E= 1.814146D-01
MO Center= -2.4D-01, 2.6D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.330320 2 C py 74 -10.193509 3 C py
132 -7.936372 5 C py 72 -7.665611 3 C s
161 7.482695 6 C py 103 7.432303 4 C py
264 7.049021 11 H s 159 6.105249 6 C s
274 -5.898927 12 H s 43 -5.190002 2 C s
Vector 66 Occ=0.000000D+00 E= 1.851123D-01
MO Center= -3.0D-03, -2.4D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.309267 1 C s 130 -12.432106 5 C s
72 -11.124860 3 C s 101 -9.711562 4 C s
161 -9.483394 6 C py 45 8.333431 2 C py
132 8.136934 5 C py 159 6.834025 6 C s
73 5.577880 3 C px 160 5.059896 6 C px
Vector 67 Occ=0.000000D+00 E= 1.935911D-01
MO Center= 3.7D-01, -5.8D-02, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.687588 5 C s 16 15.281852 1 C py
72 -15.082563 3 C s 160 -13.744935 6 C px
44 10.684540 2 C px 131 -6.525530 5 C px
14 -5.706050 1 C s 73 4.752229 3 C px
74 3.595953 3 C py 133 3.440106 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.943546D-01
MO Center= -1.5D+00, -3.2D-02, 8.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.890995 4 C s 14 13.743764 1 C s
44 10.622425 2 C px 160 9.627443 6 C px
15 -8.804438 1 C px 244 -8.193498 9 H s
254 7.703508 10 H s 284 7.637563 13 H s
159 7.105257 6 C s 131 6.329209 5 C px
Vector 69 Occ=0.000000D+00 E= 2.013692D-01
MO Center= 3.3D-01, -2.2D-02, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.305770 1 C s 72 -20.557561 3 C s
130 -15.904937 5 C s 101 -13.611095 4 C s
44 12.599759 2 C px 159 11.074254 6 C s
160 10.261813 6 C px 45 8.731687 2 C py
73 7.896228 3 C px 132 7.139783 5 C py
Vector 70 Occ=0.000000D+00 E= 2.251439D-01
MO Center= -1.1D+00, -5.3D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.674486 2 C s 159 -68.338626 6 C s
16 -34.651924 1 C py 103 -23.799349 4 C py
130 -21.441786 5 C s 72 17.034935 3 C s
161 -15.981150 6 C py 160 15.256958 6 C px
45 -14.909579 2 C py 73 14.158498 3 C px
Vector 71 Occ=0.000000D+00 E= 2.291234D-01
MO Center= -1.8D-01, -2.9D-02, 6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 68.098827 1 C s 101 53.367708 4 C s
72 -33.337366 3 C s 130 -32.682227 5 C s
159 -29.063139 6 C s 43 -22.792195 2 C s
15 14.703662 1 C px 102 -12.572949 4 C px
45 10.279783 2 C py 161 -10.012565 6 C py
Vector 72 Occ=0.000000D+00 E= 2.326724D-01
MO Center= -6.4D-01, -5.2D-02, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.580825 1 C s 72 -8.920104 3 C s
101 8.493577 4 C s 43 -6.553149 2 C s
46 -4.639600 2 C pz 130 -3.797378 5 C s
162 -3.813779 6 C pz 15 3.700784 1 C px
133 3.332165 5 C pz 102 -3.233391 4 C px
Vector 73 Occ=0.000000D+00 E= 2.445854D-01
MO Center= 7.0D-01, 7.2D-02, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.673182 1 C s 101 -37.258568 4 C s
72 -36.039960 3 C s 73 20.274236 3 C px
130 -19.742277 5 C s 159 19.655455 6 C s
44 19.511347 2 C px 131 16.247727 5 C px
45 14.719117 2 C py 43 13.008792 2 C s
Vector 74 Occ=0.000000D+00 E= 2.476582D-01
MO Center= -5.0D-01, -8.6D-02, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -75.728446 5 C s 72 70.562515 3 C s
160 41.268594 6 C px 16 -38.036777 1 C py
44 -37.357590 2 C px 159 35.424600 6 C s
43 -32.453329 2 C s 131 31.165268 5 C px
73 -28.186688 3 C px 103 14.318643 4 C py
Vector 75 Occ=0.000000D+00 E= 2.582199D-01
MO Center= 3.8D-01, 5.9D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 51.002407 4 C s 159 -32.440544 6 C s
43 -26.321374 2 C s 73 -16.848983 3 C px
131 -16.393796 5 C px 14 -12.678324 1 C s
44 -10.335009 2 C px 45 -8.110171 2 C py
160 -7.994845 6 C px 132 -7.950443 5 C py
Vector 76 Occ=0.000000D+00 E= 2.721888D-01
MO Center= 1.7D+00, 2.9D-02, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.452548 4 C s 159 -13.622702 6 C s
14 12.817698 1 C s 43 -12.638802 2 C s
130 -11.385550 5 C s 44 -7.697295 2 C px
102 -6.958852 4 C px 74 6.104291 3 C py
73 -5.233470 3 C px 132 -5.227679 5 C py
Vector 77 Occ=0.000000D+00 E= 2.848492D-01
MO Center= 1.4D+00, 3.5D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 51.501857 4 C s 130 -38.119909 5 C s
14 29.827630 1 C s 159 -26.138631 6 C s
43 -24.333009 2 C s 44 -18.208415 2 C px
102 -15.682782 4 C px 16 -14.552014 1 C py
15 13.175984 1 C px 74 12.877105 3 C py
Vector 78 Occ=0.000000D+00 E= 2.862412D-01
MO Center= 1.3D+00, -3.6D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.920679 3 C s 130 -43.567579 5 C s
101 -38.423612 4 C s 160 32.318800 6 C px
16 -31.386296 1 C py 44 -20.560468 2 C px
43 19.678359 2 C s 159 18.540053 6 C s
131 15.655627 5 C px 45 -15.202774 2 C py
Vector 79 Occ=0.000000D+00 E= 3.068858D-01
MO Center= 1.0D+00, 6.9D-02, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.994921 4 C s 43 -14.875949 2 C s
14 -14.209550 1 C s 97 -10.359209 4 C s
73 -10.108464 3 C px 160 -9.987533 6 C px
130 9.651667 5 C s 131 -8.504648 5 C px
132 -7.571020 5 C py 159 -7.276574 6 C s
Vector 80 Occ=0.000000D+00 E= 3.096936D-01
MO Center= -3.1D-01, -1.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.727558 6 C s 43 -25.234540 2 C s
131 17.117173 5 C px 14 9.381872 1 C s
16 9.407636 1 C py 73 -9.195839 3 C px
101 -7.505349 4 C s 74 -7.371945 3 C py
130 -7.403053 5 C s 103 7.277397 4 C py
Vector 81 Occ=0.000000D+00 E= 3.132134D-01
MO Center= -8.3D-01, 5.8D-02, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.912028 1 C s 72 -24.637442 3 C s
130 -18.023358 5 C s 45 15.901024 2 C py
73 13.141378 3 C px 43 12.454202 2 C s
161 -12.312616 6 C py 44 10.209312 2 C px
132 10.012082 5 C py 101 -9.843951 4 C s
Vector 82 Occ=0.000000D+00 E= 3.248362D-01
MO Center= -5.0D-01, -5.8D-02, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.021073 6 C py 130 9.024134 5 C s
45 -7.930737 2 C py 132 -7.827803 5 C py
74 7.199277 3 C py 284 6.856013 13 H s
15 -6.776054 1 C px 274 -6.318946 12 H s
254 6.218608 10 H s 264 -6.173537 11 H s
Vector 83 Occ=0.000000D+00 E= 3.323319D-01
MO Center= -1.8D-01, 1.2D-01, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.141283 1 C s 101 34.056420 4 C s
130 -30.303068 5 C s 43 -22.771332 2 C s
15 17.440557 1 C px 102 -10.849774 4 C px
131 9.691769 5 C px 44 -9.440662 2 C px
45 9.276641 2 C py 244 8.781906 9 H s
Vector 84 Occ=0.000000D+00 E= 3.324151D-01
MO Center= -1.0D+00, -2.5D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.562403 3 C s 130 -44.650785 5 C s
159 39.664531 6 C s 43 -32.592333 2 C s
160 31.317389 6 C px 44 -30.702795 2 C px
73 -26.179668 3 C px 131 25.421387 5 C px
16 -24.178089 1 C py 103 14.726804 4 C py
Vector 85 Occ=0.000000D+00 E= 3.456838D-01
MO Center= 1.3D+00, 1.6D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -27.513835 6 C s 43 25.610039 2 C s
103 -13.811222 4 C py 16 -10.175869 1 C py
45 -10.017374 2 C py 161 -9.584646 6 C py
74 8.433393 3 C py 131 -7.626788 5 C px
130 -7.421236 5 C s 132 7.019092 5 C py
Vector 86 Occ=0.000000D+00 E= 3.516323D-01
MO Center= 1.2D+00, 1.9D-02, 8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.356482 1 C px 43 5.834835 2 C s
73 4.004796 3 C px 244 3.758775 9 H s
101 -3.105923 4 C s 191 2.768637 7 O pz
208 2.719418 8 Na s 243 2.476683 9 H s
17 -2.319621 1 C pz 161 -2.254855 6 C py
Vector 87 Occ=0.000000D+00 E= 3.766593D-01
MO Center= 8.1D-01, 3.9D-02, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.162885 4 C s 14 30.619562 1 C s
15 16.498159 1 C px 159 -15.785063 6 C s
43 -15.693031 2 C s 72 -14.950532 3 C s
130 -14.580670 5 C s 244 7.924365 9 H s
188 -7.727795 7 O s 45 6.462674 2 C py
Vector 88 Occ=0.000000D+00 E= 3.814281D-01
MO Center= 1.2D+00, 6.9D-02, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.188565 1 C s 72 -21.331965 3 C s
73 12.423386 3 C px 15 11.283458 1 C px
101 11.006740 4 C s 130 -9.176735 5 C s
159 -9.049082 6 C s 44 7.428310 2 C px
264 -6.493933 11 H s 74 6.290252 3 C py
Vector 89 Occ=0.000000D+00 E= 3.830563D-01
MO Center= -6.6D-01, -3.5D-02, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.824648 5 C s 159 -22.772236 6 C s
43 22.606722 2 C s 131 -20.245224 5 C px
72 -17.802190 3 C s 73 14.448047 3 C px
160 -14.099801 6 C px 103 -13.285765 4 C py
44 11.866667 2 C px 16 11.704863 1 C py
Vector 90 Occ=0.000000D+00 E= 4.123496D-01
MO Center= 9.7D-01, 4.1D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.641734 4 C s 14 15.178764 1 C s
159 -13.443407 6 C s 43 -10.472865 2 C s
188 -8.462263 7 O s 72 -5.958821 3 C s
131 -5.093133 5 C px 161 -5.088670 6 C py
130 -4.679047 5 C s 45 3.874812 2 C py
Vector 91 Occ=0.000000D+00 E= 4.149106D-01
MO Center= -1.9D-01, 4.4D-03, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.037707 2 C s 159 -10.578129 6 C s
45 -8.943745 2 C py 161 -7.971127 6 C py
126 4.996244 5 C s 103 -4.931749 4 C py
254 4.793167 10 H s 68 -4.637622 3 C s
284 -4.022892 13 H s 72 3.762100 3 C s
Vector 92 Occ=0.000000D+00 E= 4.436099D-01
MO Center= -9.6D-01, -4.0D-02, 5.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.674460 4 C s 159 -6.653867 6 C s
10 5.768246 1 C s 43 -5.592060 2 C s
14 4.183455 1 C s 72 -4.169151 3 C s
39 3.884169 2 C s 155 3.695426 6 C s
15 2.949338 1 C px 126 2.958958 5 C s
Vector 93 Occ=0.000000D+00 E= 4.456295D-01
MO Center= 1.7D+00, 6.7D-02, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.777864 5 C s 72 30.379126 3 C s
16 -15.787912 1 C py 160 14.906167 6 C px
44 -14.748588 2 C px 73 -13.772162 3 C px
131 13.348056 5 C px 43 -10.491500 2 C s
159 9.181460 6 C s 45 -8.594268 2 C py
Vector 94 Occ=0.000000D+00 E= 4.524215D-01
MO Center= -1.9D-01, 1.5D-02, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.453795 4 C s 14 31.847395 1 C s
102 -15.561643 4 C px 159 -15.061146 6 C s
43 -14.294982 2 C s 72 -13.706978 3 C s
130 -12.035432 5 C s 15 11.042726 1 C px
45 9.085175 2 C py 161 -8.820622 6 C py
Vector 95 Occ=0.000000D+00 E= 4.782813D-01
MO Center= 5.3D-01, 1.5D-02, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.139906 1 C s 101 10.920623 4 C s
102 -8.753516 4 C px 130 -7.002785 5 C s
159 -6.159159 6 C s 43 -5.705277 2 C s
72 -5.322755 3 C s 68 -5.082060 3 C s
126 -4.501299 5 C s 161 -3.393815 6 C py
Vector 96 Occ=0.000000D+00 E= 4.822432D-01
MO Center= -7.5D-01, -2.6D-02, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.251631 3 C s 130 -8.437449 5 C s
43 6.996295 2 C s 159 -5.346499 6 C s
16 -5.218493 1 C py 126 5.229739 5 C s
39 -5.163413 2 C s 155 5.098229 6 C s
68 -4.862304 3 C s 160 3.894378 6 C px
Vector 97 Occ=0.000000D+00 E= 5.170524D-01
MO Center= 1.6D-02, 1.1D-02, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.386966 1 C s 97 10.304624 4 C s
130 -9.973438 5 C s 131 7.818127 5 C px
73 6.665411 3 C px 72 -6.567087 3 C s
160 6.346293 6 C px 101 -5.755855 4 C s
159 5.323475 6 C s 188 -4.829932 7 O s
center of mass
--------------
x = 0.49292079 y = 0.00961439 z = -0.15776269
moments of inertia (a.u.)
------------------
729.941787155500 -34.194173497879 690.409297359308
-34.194173497879 1750.241585925152 21.812544930746
690.409297359308 21.812544930746 1649.207117743086
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.740849 -8.529647 -8.529647 19.800142
1 0 1 0 -0.007310 -0.105156 -0.105156 0.203003
1 0 0 1 -2.911831 0.665337 0.665337 -4.242506
2 2 0 0 -17.993676 -358.789344 -358.789344 699.585013
2 1 1 0 -0.056160 -8.492091 -8.492091 16.928022
2 1 0 1 -17.111133 167.540827 167.540827 -352.192788
2 0 2 0 -34.051478 -111.865392 -111.865392 189.679306
2 0 1 1 -0.321124 5.532984 5.532984 -11.387092
2 0 0 2 -25.029489 -116.301761 -116.301761 207.574034
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.113491 -0.215290 1.696760 0.000793 0.000057 -0.000211
2 C -2.952095 2.118888 1.332393 -0.000708 -0.000649 0.001071
3 C -0.438479 2.278983 0.596096 -0.001074 0.000327 -0.001483
4 C 1.043348 0.086892 0.201329 -0.001414 0.000686 0.001199
5 C -0.175831 -2.263516 0.589062 -0.000468 -0.000644 -0.001711
6 C -2.690625 -2.398910 1.326678 -0.000821 0.000569 0.001138
7 O 3.428422 0.220513 -0.497641 0.001809 -0.000233 0.002408
8 Na 5.507965 0.126094 -3.718616 0.000908 -0.000141 -0.002750
9 H -6.073051 -0.329381 2.262259 0.000140 0.000009 -0.000107
10 H -4.019241 3.843619 1.612143 0.000178 0.000140 -0.000444
11 H 0.461287 4.102202 0.360221 0.000213 -0.000092 0.000664
12 H 0.929379 -3.970503 0.351683 0.000211 0.000073 0.000661
13 H -3.550188 -4.236365 1.603195 0.000232 -0.000102 -0.000435
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 168.98 |
----------------------------------------
| WALL | 0.15 | 169.43 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -469.30193606 -1.2D-04 0.00172 0.00036 0.01943 0.07680 21606.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39305 -0.00035
2 Stretch 1 6 1.39302 -0.00033
3 Stretch 1 9 1.08096 -0.00016
4 Stretch 2 3 1.38863 0.00021
5 Stretch 2 10 1.08343 -0.00004
6 Stretch 3 4 1.41568 0.00035
7 Stretch 3 11 1.08311 -0.00007
8 Stretch 4 5 1.41610 0.00026
9 Stretch 4 7 1.31711 0.00137
10 Stretch 4 8 3.14406 0.00172
11 Stretch 5 6 1.38868 0.00025
12 Stretch 5 12 1.08341 -0.00002
13 Stretch 6 13 1.08340 -0.00006
14 Stretch 7 8 2.02945 0.00099
15 Bend 1 2 3 121.03296 0.00008
16 Bend 1 2 10 119.87329 0.00014
17 Bend 1 6 5 120.97680 0.00010
18 Bend 1 6 13 119.90429 0.00014
19 Bend 2 1 6 118.52789 0.00031
20 Bend 2 1 9 120.73444 -0.00016
21 Bend 2 3 4 121.46595 -0.00011
22 Bend 2 3 11 120.51519 0.00009
23 Bend 3 2 10 119.09243 -0.00022
24 Bend 3 4 5 116.48467 -0.00026
25 Bend 3 4 7 121.88608 0.00028
26 Bend 3 4 8 120.54249 0.00019
27 Bend 4 3 11 117.99506 0.00002
28 Bend 4 5 6 121.50907 -0.00013
29 Bend 4 5 12 118.00590 0.00003
30 Bend 4 7 8 138.95001 -0.00086
31 Bend 4 8 7 15.96869 0.00043
32 Bend 5 4 7 121.62890 -0.00002
33 Bend 5 4 8 116.34276 -0.00014
34 Bend 5 6 13 119.11769 -0.00024
35 Bend 6 1 9 120.73711 -0.00016
36 Bend 6 5 12 120.45659 0.00009
37 Bend 7 4 8 25.08130 0.00044
38 Torsion 1 2 3 4 -0.35782 -0.00009
39 Torsion 1 2 3 11 -178.54745 0.00007
40 Torsion 1 6 5 4 0.42505 0.00009
41 Torsion 1 6 5 12 178.44652 -0.00010
42 Torsion 2 1 6 5 -0.56533 -0.00003
43 Torsion 2 1 6 13 179.83906 0.00008
44 Torsion 2 3 4 5 0.19407 0.00015
45 Torsion 2 3 4 7 179.98335 0.00026
46 Torsion 2 3 4 8 150.60924 -0.00032
47 Torsion 3 2 1 6 0.53240 0.00003
48 Torsion 3 2 1 9 -179.73726 0.00007
49 Torsion 3 4 5 6 -0.22741 -0.00015
50 Torsion 3 4 5 12 -178.29571 0.00004
51 Torsion 3 4 7 8 -94.74168 -0.00008
52 Torsion 3 4 8 7 100.72996 0.00035
53 Torsion 4 3 2 10 -179.93750 0.00003
54 Torsion 4 5 6 13 -179.97621 -0.00002
55 Torsion 5 4 3 11 178.42778 -0.00001
56 Torsion 5 4 7 8 85.03681 0.00004
57 Torsion 5 4 8 7 -108.81489 -0.00016
58 Torsion 5 6 1 9 179.70434 -0.00007
59 Torsion 6 1 2 10 -179.89117 -0.00009
60 Torsion 6 5 4 7 179.98272 -0.00026
61 Torsion 6 5 4 8 -151.90173 0.00020
62 Torsion 7 4 3 11 -1.78294 0.00010
63 Torsion 7 4 5 12 1.91443 -0.00008
64 Torsion 8 4 3 11 -31.15705 -0.00049
65 Torsion 8 4 5 12 30.02997 0.00039
66 Torsion 9 1 2 10 -0.16083 -0.00005
67 Torsion 9 1 6 13 0.10873 0.00004
68 Torsion 10 2 3 11 1.87287 0.00019
69 Torsion 12 5 6 13 -1.95474 -0.00021
Taking step in negative mode 1 eval=-5.9D-03 grad=-2.4D-04 step= 4.2D-02
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.07425E-07
Largest S eigenvalue : 8.88172E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.07D-07 8.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 21550.7
Time prior to 1st pass: 21550.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3019914276 -8.06D+02 1.83D-04 2.29D-04 21615.2
d= 0,ls=0.0,diis 2 -469.3020251424 -3.37D-05 2.50D-05 1.69D-05 21679.8
d= 0,ls=0.0,diis 3 -469.3020213470 3.80D-06 1.78D-05 5.84D-05 21744.4
d= 0,ls=0.0,diis 4 -469.3020270215 -5.67D-06 3.25D-06 4.07D-07 21808.9
d= 0,ls=0.0,diis 5 -469.3020270635 -4.20D-08 1.03D-06 6.79D-08 21873.5
Total DFT energy = -469.302027063492
One electron energy = -1314.035926727033
Coulomb energy = 565.642220137768
Exchange-Corr. energy = -57.619371038217
Nuclear repulsion energy = 336.711050563989
Numeric. integr. density = 60.000003986702
Total iterative time = 322.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247928D+00
MO Center= 2.9D+00, 7.4D-02, -2.0D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658595 8 Na s 207 0.455437 8 Na s
205 -0.276345 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185028D+00
MO Center= 2.9D+00, 7.4D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.502319 8 Na px 215 0.382388 8 Na pz
210 0.375056 8 Na px 212 0.285547 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.184715D+00
MO Center= 2.9D+00, 7.4D-02, -2.0D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631480 8 Na py 211 0.471444 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182272D+00
MO Center= 2.9D+00, 7.4D-02, -1.9D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.501241 8 Na pz 213 -0.382362 8 Na px
212 0.375592 8 Na pz 210 -0.286478 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.375149D-01
MO Center= 1.4D+00, 9.3D-02, -1.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.472412 7 O s 184 0.372975 7 O s
93 0.193023 4 C s 176 -0.163267 7 O s
97 0.161533 4 C s
Vector 14 Occ=2.000000D+00 E=-7.987884D-01
MO Center= -1.0D+00, -4.9D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235244 2 C s 151 0.235747 6 C s
6 0.232938 1 C s 64 0.178700 3 C s
122 0.179424 5 C s
Vector 15 Occ=2.000000D+00 E=-7.025304D-01
MO Center= -8.3D-01, -3.6D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255132 2 C s 151 -0.254550 6 C s
64 0.246336 3 C s 122 -0.246284 5 C s
Vector 16 Occ=2.000000D+00 E=-6.766242D-01
MO Center= -8.0D-01, -3.5D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291967 1 C s 93 -0.232402 4 C s
64 -0.187623 3 C s 122 -0.187632 5 C s
180 0.164089 7 O s
Vector 17 Occ=2.000000D+00 E=-5.635067D-01
MO Center= -7.3D-01, -3.1D-02, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206626 2 C s 151 -0.206477 6 C s
64 -0.202455 3 C s 122 0.202779 5 C s
Vector 18 Occ=2.000000D+00 E=-5.425911D-01
MO Center= -7.9D-01, -3.4D-02, 4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.245506 4 C s 6 0.215234 1 C s
Vector 19 Occ=2.000000D+00 E=-4.684462D-01
MO Center= -1.0D+00, -5.3D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.156815 1 C px
Vector 20 Occ=2.000000D+00 E=-4.168450D-01
MO Center= -5.9D-01, 1.2D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.160040 2 C px 95 0.158793 4 C py
Vector 21 Occ=2.000000D+00 E=-4.166477D-01
MO Center= -4.3D-01, -1.6D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.146655 4 C s
Vector 22 Occ=2.000000D+00 E=-3.791789D-01
MO Center= 7.7D-02, 1.2D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.213943 7 O px 94 0.204286 4 C px
185 -0.186983 7 O px
Vector 23 Occ=2.000000D+00 E=-3.782878D-01
MO Center= -8.8D-01, -3.7D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155215 6 C py
Vector 24 Occ=2.000000D+00 E=-3.489113D-01
MO Center= 2.4D-01, 2.4D-02, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209366 4 C pz 183 0.181933 7 O pz
187 0.167127 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.202442D-01
MO Center= -1.1D+00, -4.3D-02, 5.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173213 1 C px 152 -0.153987 6 C px
36 -0.153077 2 C px 65 0.151365 3 C px
123 0.150711 5 C px
Vector 26 Occ=2.000000D+00 E=-3.097320D-01
MO Center= -6.6D-01, -1.9D-02, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180409 1 C py 37 -0.154407 2 C py
Vector 27 Occ=2.000000D+00 E=-2.813945D-01
MO Center= -3.5D-01, -1.0D-02, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.226958 7 O pz 187 0.214999 7 O pz
9 -0.182921 1 C pz 179 0.156925 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.138537D-01
MO Center= -3.4D-01, -7.8D-03, 3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -0.179309 7 O py 38 0.176299 2 C pz
154 -0.176125 6 C pz 182 -0.175415 7 O py
67 0.158250 3 C pz 125 -0.158051 5 C pz
Vector 29 Occ=2.000000D+00 E=-2.135068D-01
MO Center= 9.1D-01, 6.3D-02, -3.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.342484 7 O py 182 0.334745 7 O py
178 0.234739 7 O py 99 -0.202452 4 C py
Vector 30 Occ=2.000000D+00 E=-1.625057D-01
MO Center= -9.2D-02, 6.0D-03, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.227738 7 O pz 183 0.226465 7 O pz
9 0.194499 1 C pz 101 0.193218 4 C s
13 0.187690 1 C pz 179 0.156806 7 O pz
67 -0.155754 3 C pz 125 -0.155423 5 C pz
71 -0.150704 3 C pz 129 -0.150588 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.943843D-02
MO Center= 3.5D+00, 5.7D-02, -2.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.973248 8 Na s 101 -0.517945 4 C s
14 -0.381326 1 C s 209 0.307957 8 Na s
43 0.256113 2 C s 159 0.246338 6 C s
188 -0.203382 7 O s 207 -0.202989 8 Na s
102 0.188657 4 C px 221 -0.167773 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.017692D-02
MO Center= 3.2D+00, 3.3D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.310025 2 C s 159 -1.294021 6 C s
72 1.113656 3 C s 130 -1.005331 5 C s
264 -0.834506 11 H s 274 0.838589 12 H s
16 -0.815348 1 C py 74 0.771523 3 C py
45 -0.767620 2 C py 103 -0.759234 4 C py
Vector 33 Occ=0.000000D+00 E=-7.605636D-03
MO Center= 3.1D+00, 6.1D-02, -2.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.318437 1 C s 72 -0.619187 3 C s
130 -0.619390 5 C s 102 -0.600239 4 C px
101 0.400259 4 C s 226 0.372986 8 Na px
73 0.363850 3 C px 131 0.356760 5 C px
222 0.357455 8 Na px 219 0.325142 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.331869D-03
MO Center= 5.2D+00, 1.0D-02, -5.0D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.568910 1 C s 102 -1.036259 4 C px
209 0.981857 8 Na s 225 -0.950640 8 Na s
72 -0.770478 3 C s 208 0.679367 8 Na s
130 -0.647505 5 C s 228 0.627757 8 Na pz
226 -0.525232 8 Na px 161 -0.500197 6 C py
Vector 35 Occ=0.000000D+00 E= 5.920468D-03
MO Center= 9.4D-01, 1.1D-01, 2.7D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.080298 1 C s 102 -1.279686 4 C px
72 -1.220974 3 C s 130 -1.211890 5 C s
225 1.132860 8 Na s 15 0.764077 1 C px
159 -0.767235 6 C s 101 0.707357 4 C s
73 0.673348 3 C px 43 -0.609599 2 C s
Vector 36 Occ=0.000000D+00 E= 1.671425D-02
MO Center= 2.6D+00, 8.1D-02, -1.8D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.743531 5 C s 72 1.731825 3 C s
227 -1.619547 8 Na py 223 1.310950 8 Na py
43 -1.034698 2 C s 73 -0.911722 3 C px
159 0.906053 6 C s 131 0.853382 5 C px
44 -0.844968 2 C px 160 0.811249 6 C px
Vector 37 Occ=0.000000D+00 E= 1.788235D-02
MO Center= 2.9D+00, 6.2D-02, -1.7D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.492134 8 Na px 222 1.453517 8 Na px
14 0.643946 1 C s 228 -0.646451 8 Na pz
73 0.532576 3 C px 72 -0.495783 3 C s
244 0.460044 9 H s 97 0.404314 4 C s
131 0.380117 5 C px 209 -0.377577 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.367498D-02
MO Center= 1.3D+00, 3.9D-02, -1.4D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.352968 1 C s 102 -2.504041 4 C px
130 -2.059298 5 C s 72 -1.990325 3 C s
224 1.869130 8 Na pz 45 1.482730 2 C py
161 -1.386004 6 C py 228 -1.334539 8 Na pz
73 1.219994 3 C px 131 1.170812 5 C px
Vector 39 Occ=0.000000D+00 E= 2.761805D-02
MO Center= -5.7D-01, -3.1D-02, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.617269 6 C s 133 0.587749 5 C pz
75 -0.553568 3 C pz 223 -0.532049 8 Na py
162 -0.522241 6 C pz 46 0.494654 2 C pz
264 0.497035 11 H s 43 -0.452876 2 C s
274 -0.440299 12 H s 44 0.382792 2 C px
Vector 40 Occ=0.000000D+00 E= 3.434836D-02
MO Center= -4.3D-01, -3.4D-01, 3.6D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.600494 6 C s 284 -3.617979 13 H s
130 3.120079 5 C s 254 3.072215 10 H s
72 -3.013609 3 C s 274 -2.875491 12 H s
43 -2.860044 2 C s 264 2.867822 11 H s
44 2.708881 2 C px 16 2.572718 1 C py
Vector 41 Occ=0.000000D+00 E= 3.548034D-02
MO Center= 1.8D-01, 1.7D-01, -4.3D-01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.247238 4 C s 43 4.149199 2 C s
244 -3.762434 9 H s 159 3.074193 6 C s
15 -2.861838 1 C px 254 -2.222777 10 H s
132 1.959920 5 C py 74 -1.428043 3 C py
274 1.425833 12 H s 284 -1.394174 13 H s
Vector 42 Occ=0.000000D+00 E= 4.637714D-02
MO Center= -1.8D-01, 4.5D-02, 6.7D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.841615 4 C s 14 5.740856 1 C s
15 5.490867 1 C px 274 -5.035924 12 H s
264 -4.817555 11 H s 244 4.573066 9 H s
159 -4.204287 6 C s 43 -4.173832 2 C s
132 -3.689188 5 C py 74 3.614179 3 C py
Vector 43 Occ=0.000000D+00 E= 4.825082D-02
MO Center= -5.1D-01, -2.5D-02, 5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.476728 1 C s 102 -1.979520 4 C px
104 1.556435 4 C pz 15 1.421301 1 C px
274 -1.423725 12 H s 131 1.240041 5 C px
264 -1.197515 11 H s 101 1.189737 4 C s
72 -1.180917 3 C s 73 1.144986 3 C px
Vector 44 Occ=0.000000D+00 E= 5.764105D-02
MO Center= -4.6D-01, -3.4D-03, 3.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.575400 2 C s 159 -10.578250 6 C s
274 7.564179 12 H s 264 -7.416420 11 H s
131 -7.169900 5 C px 73 6.789865 3 C px
284 -5.646681 13 H s 103 -5.553360 4 C py
254 5.196433 10 H s 44 5.119601 2 C px
Vector 45 Occ=0.000000D+00 E= 6.284547D-02
MO Center= 1.6D+00, 1.2D-01, -1.5D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.311796 9 H s 254 -3.773109 10 H s
15 3.503023 1 C px 284 -3.251546 13 H s
102 -2.694812 4 C px 14 2.642519 1 C s
45 2.655662 2 C py 209 2.597739 8 Na s
72 -2.397749 3 C s 130 -2.378560 5 C s
Vector 46 Occ=0.000000D+00 E= 7.640041D-02
MO Center= 1.4D-03, -2.0D-01, -6.4D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -4.155688 13 H s 254 -4.089997 10 H s
274 4.087002 12 H s 244 3.892930 9 H s
264 3.616019 11 H s 209 -3.084546 8 Na s
159 2.977802 6 C s 101 -2.839455 4 C s
132 2.821746 5 C py 45 2.764933 2 C py
Vector 47 Occ=0.000000D+00 E= 7.827254D-02
MO Center= 3.1D+00, 1.7D-01, -2.2D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.660572 8 Na py 43 -2.393134 2 C s
264 -1.599351 11 H s 220 -1.534001 8 Na py
72 1.462922 3 C s 227 -1.312477 8 Na py
74 1.211747 3 C py 159 1.113973 6 C s
101 1.010492 4 C s 254 1.009141 10 H s
Vector 48 Occ=0.000000D+00 E= 7.982983D-02
MO Center= 2.8D+00, 5.7D-02, -1.9D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.810999 4 C s 14 2.792353 1 C s
244 2.504690 9 H s 15 2.217625 1 C px
222 -2.192899 8 Na px 72 -2.156372 3 C s
130 -2.149748 5 C s 254 -2.048129 10 H s
284 -2.044878 13 H s 161 -1.541285 6 C py
Vector 49 Occ=0.000000D+00 E= 9.187825D-02
MO Center= 6.5D-01, 1.0D-02, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.724833 1 C s 72 -8.170197 3 C s
130 -7.206482 5 C s 102 -6.955590 4 C px
45 4.029921 2 C py 73 3.550455 3 C px
161 -3.487400 6 C py 15 3.222192 1 C px
131 3.212205 5 C px 104 3.116164 4 C pz
Vector 50 Occ=0.000000D+00 E= 9.806930D-02
MO Center= 5.6D-01, 3.1D-03, -8.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.068420 4 C s 14 7.210515 1 C s
159 -3.927707 6 C s 43 -3.599958 2 C s
130 -3.227281 5 C s 15 2.793529 1 C px
72 -2.522494 3 C s 284 -2.345960 13 H s
254 -2.235143 10 H s 161 -2.121715 6 C py
Vector 51 Occ=0.000000D+00 E= 1.039730D-01
MO Center= 1.2D+00, 3.2D-03, -1.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.520021 4 C s 209 3.722960 8 Na s
159 -3.686213 6 C s 43 -2.619497 2 C s
264 -1.766365 11 H s 222 -1.728336 8 Na px
188 1.716975 7 O s 274 -1.646622 12 H s
224 1.603708 8 Na pz 102 -1.559284 4 C px
Vector 52 Occ=0.000000D+00 E= 1.070593D-01
MO Center= -3.6D-01, -1.0D-04, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.640585 2 C s 159 -4.346699 6 C s
130 -3.371410 5 C s 72 2.970320 3 C s
16 -2.741624 1 C py 161 -2.065208 6 C py
45 -1.999029 2 C py 103 -1.871479 4 C py
132 1.729052 5 C py 74 1.596178 3 C py
Vector 53 Occ=0.000000D+00 E= 1.174413D-01
MO Center= 1.8D-01, -2.4D-03, 6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.056821 1 C s 101 12.489249 4 C s
72 -9.480554 3 C s 130 -9.105007 5 C s
102 -8.900201 4 C px 15 5.528503 1 C px
159 -5.466999 6 C s 43 -5.118878 2 C s
45 4.968520 2 C py 161 -4.605348 6 C py
Vector 54 Occ=0.000000D+00 E= 1.297433D-01
MO Center= -1.1D+00, 4.1D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.368182 6 C s 43 -4.898137 2 C s
103 4.050665 4 C py 160 3.622773 6 C px
44 -3.358678 2 C px 72 3.250193 3 C s
284 2.768636 13 H s 101 -2.635871 4 C s
254 -2.224562 10 H s 161 2.125334 6 C py
Vector 55 Occ=0.000000D+00 E= 1.370665D-01
MO Center= -1.5D+00, -1.5D-01, 5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.274348 4 C s 43 -20.095023 2 C s
159 -20.028357 6 C s 15 9.954424 1 C px
244 8.521867 9 H s 132 -8.187360 5 C py
14 7.337638 1 C s 74 7.298543 3 C py
73 -6.838657 3 C px 131 -5.914270 5 C px
Vector 56 Occ=0.000000D+00 E= 1.453704D-01
MO Center= -4.2D-01, 6.8D-03, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.973434 5 C s 72 -17.045734 3 C s
160 -10.903406 6 C px 44 10.715796 2 C px
16 10.123450 1 C py 162 4.705037 6 C pz
73 4.604339 3 C px 131 -4.619983 5 C px
254 4.432101 10 H s 46 -4.395674 2 C pz
Vector 57 Occ=0.000000D+00 E= 1.470782D-01
MO Center= -1.1D+00, -4.0D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.655913 6 C py 284 7.286501 13 H s
254 -6.286187 10 H s 45 5.960791 2 C py
44 -5.119337 2 C px 160 4.138255 6 C px
16 -3.612756 1 C py 264 -2.393878 11 H s
274 2.192503 12 H s 72 2.162366 3 C s
Vector 58 Occ=0.000000D+00 E= 1.485580D-01
MO Center= -1.7D+00, 1.8D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.634014 1 C px 244 5.939539 9 H s
254 4.207208 10 H s 45 -3.075929 2 C py
73 2.789621 3 C px 74 2.724817 3 C py
132 -2.733599 5 C py 14 -2.611190 1 C s
284 2.591623 13 H s 17 -2.551557 1 C pz
Vector 59 Occ=0.000000D+00 E= 1.535863D-01
MO Center= -7.9D-01, -1.3D-01, 4.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.405787 1 C s 101 20.227519 4 C s
130 -16.717294 5 C s 72 -13.788577 3 C s
43 -11.819561 2 C s 15 11.109195 1 C px
102 -8.425452 4 C px 45 7.995873 2 C py
161 -6.709687 6 C py 244 6.406164 9 H s
Vector 60 Occ=0.000000D+00 E= 1.565592D-01
MO Center= 4.5D-01, -2.9D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.287455 1 C s 101 8.417989 4 C s
131 8.318979 5 C px 274 -8.211295 12 H s
15 7.424475 1 C px 43 -6.713775 2 C s
130 -5.404170 5 C s 159 5.220294 6 C s
264 -5.202227 11 H s 132 -4.331924 5 C py
Vector 61 Occ=0.000000D+00 E= 1.581351D-01
MO Center= 2.1D-01, 3.9D-01, 1.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.330174 6 C s 43 45.487125 2 C s
72 -28.162011 3 C s 130 25.741649 5 C s
73 25.222393 3 C px 131 -24.367373 5 C px
44 17.218098 2 C px 103 -16.397413 4 C py
160 -16.332867 6 C px 264 -12.095259 11 H s
Vector 62 Occ=0.000000D+00 E= 1.644009D-01
MO Center= -1.1D+00, -7.7D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.870598 1 C s 72 -6.458186 3 C s
43 3.884954 2 C s 46 -3.647151 2 C pz
15 3.359590 1 C px 130 -3.277474 5 C s
17 3.139497 1 C pz 162 -3.026188 6 C pz
73 2.717169 3 C px 161 -2.229202 6 C py
Vector 63 Occ=0.000000D+00 E= 1.660064D-01
MO Center= -5.4D-01, -3.4D-02, 7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.659794 6 C s 43 -7.709132 2 C s
44 -3.588048 2 C px 160 3.455914 6 C px
130 -3.415210 5 C s 132 3.401734 5 C py
74 3.371818 3 C py 72 3.120830 3 C s
68 1.799043 3 C s 131 1.793490 5 C px
Vector 64 Occ=0.000000D+00 E= 1.689566D-01
MO Center= 7.9D-02, 1.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -5.339989 4 C pz 15 4.961042 1 C px
73 4.820893 3 C px 102 -4.495962 4 C px
160 -3.768780 6 C px 75 3.670597 3 C pz
133 3.688408 5 C pz 131 3.292964 5 C px
244 2.818662 9 H s 46 -2.755498 2 C pz
Vector 65 Occ=0.000000D+00 E= 1.815990D-01
MO Center= -2.5D-01, 2.5D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.301694 2 C py 74 -10.219047 3 C py
132 -8.050624 5 C py 72 -7.563365 3 C s
161 7.566277 6 C py 103 7.314142 4 C py
264 7.029267 11 H s 274 -5.943978 12 H s
159 5.812321 6 C s 43 -4.888251 2 C s
Vector 66 Occ=0.000000D+00 E= 1.851645D-01
MO Center= -2.6D-02, -2.4D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.535731 1 C s 130 -12.526609 5 C s
72 -11.202465 3 C s 161 -9.611416 6 C py
101 -9.532441 4 C s 45 8.477432 2 C py
132 8.141031 5 C py 159 6.675983 6 C s
73 5.571859 3 C px 160 5.045868 6 C px
Vector 67 Occ=0.000000D+00 E= 1.936137D-01
MO Center= 3.9D-01, -7.0D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.200051 5 C s 16 15.256583 1 C py
72 -15.095903 3 C s 160 -13.818988 6 C px
44 10.652488 2 C px 131 -6.721825 5 C px
14 -5.320366 1 C s 73 4.886444 3 C px
133 3.499944 5 C pz 74 3.415836 3 C py
Vector 68 Occ=0.000000D+00 E= 1.945362D-01
MO Center= -1.6D+00, -1.4D-02, 8.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -15.734849 4 C s 14 15.308820 1 C s
44 11.395015 2 C px 160 9.868850 6 C px
15 -8.728705 1 C px 244 -8.120602 9 H s
254 7.683852 10 H s 159 7.498735 6 C s
284 7.480033 13 H s 73 6.489589 3 C px
Vector 69 Occ=0.000000D+00 E= 2.017322D-01
MO Center= 3.7D-01, -1.9D-02, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.037096 1 C s 72 -19.682699 3 C s
130 -15.733690 5 C s 101 -13.521814 4 C s
44 11.942171 2 C px 159 10.694200 6 C s
160 10.035794 6 C px 45 8.559692 2 C py
73 7.495886 3 C px 132 7.095696 5 C py
Vector 70 Occ=0.000000D+00 E= 2.252228D-01
MO Center= -1.1D+00, -5.4D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.402711 2 C s 159 -68.825594 6 C s
16 -34.645184 1 C py 103 -23.629363 4 C py
130 -20.676019 5 C s 72 16.946595 3 C s
161 -15.932045 6 C py 45 -15.159047 2 C py
160 14.929398 6 C px 73 13.744186 3 C px
Vector 71 Occ=0.000000D+00 E= 2.291478D-01
MO Center= -1.6D-01, -2.8D-02, 4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 69.681744 1 C s 101 52.988103 4 C s
72 -34.028878 3 C s 130 -33.284144 5 C s
159 -28.621422 6 C s 43 -23.036381 2 C s
15 14.910137 1 C px 102 -12.840746 4 C px
45 10.590746 2 C py 161 -10.343982 6 C py
Vector 72 Occ=0.000000D+00 E= 2.326879D-01
MO Center= -6.7D-01, -4.9D-02, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.691153 1 C s 72 -6.744962 3 C s
101 5.783118 4 C s 43 -5.033591 2 C s
46 -4.593504 2 C pz 162 -3.849825 6 C pz
133 3.457210 5 C pz 17 3.424376 1 C pz
75 3.262530 3 C pz 15 2.856347 1 C px
Vector 73 Occ=0.000000D+00 E= 2.449104D-01
MO Center= 7.3D-01, 7.9D-02, -3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.195400 1 C s 101 -37.184337 4 C s
72 -35.971627 3 C s 73 20.506190 3 C px
44 19.600486 2 C px 130 -19.152230 5 C s
159 18.701567 6 C s 131 15.769541 5 C px
45 14.599206 2 C py 43 13.680800 2 C s
Vector 74 Occ=0.000000D+00 E= 2.476562D-01
MO Center= -5.1D-01, -9.0D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -75.512021 5 C s 72 70.131238 3 C s
160 41.896434 6 C px 16 -38.813126 1 C py
44 -37.761188 2 C px 159 35.097221 6 C s
43 -31.868672 2 C s 131 31.727297 5 C px
73 -28.580113 3 C px 103 14.990505 4 C py
Vector 75 Occ=0.000000D+00 E= 2.581840D-01
MO Center= 3.8D-01, 5.4D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 52.220014 4 C s 159 -32.798706 6 C s
43 -27.092166 2 C s 73 -17.027800 3 C px
131 -16.506041 5 C px 14 -12.453059 1 C s
44 -10.384132 2 C px 160 -8.326050 6 C px
132 -8.197753 5 C py 45 -8.040680 2 C py
Vector 76 Occ=0.000000D+00 E= 2.721277D-01
MO Center= 1.7D+00, 3.3D-02, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.124643 4 C s 159 -13.434332 6 C s
43 -12.504416 2 C s 14 12.020220 1 C s
130 -10.125957 5 C s 44 -7.428920 2 C px
102 -6.722931 4 C px 74 6.079416 3 C py
73 -5.272517 3 C px 132 -5.217456 5 C py
Vector 77 Occ=0.000000D+00 E= 2.855180D-01
MO Center= 1.4D+00, 3.4D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 52.410347 4 C s 130 -37.624300 5 C s
14 30.617305 1 C s 159 -26.527592 6 C s
43 -24.875336 2 C s 44 -18.266753 2 C px
102 -16.089375 4 C px 16 -14.509254 1 C py
15 13.333980 1 C px 74 13.258343 3 C py
Vector 78 Occ=0.000000D+00 E= 2.868560D-01
MO Center= 1.3D+00, -3.5D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.376147 3 C s 130 -44.016636 5 C s
101 -36.656003 4 C s 160 32.686962 6 C px
16 -32.232891 1 C py 44 -21.574232 2 C px
43 18.979896 2 C s 159 17.465409 6 C s
131 15.706157 5 C px 45 -15.610796 2 C py
Vector 79 Occ=0.000000D+00 E= 3.066810D-01
MO Center= 1.1D+00, 7.0D-02, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.200861 4 C s 14 -14.579311 1 C s
43 -13.994492 2 C s 97 -10.498582 4 C s
73 -9.874764 3 C px 160 -9.862151 6 C px
130 9.782374 5 C s 131 -8.762518 5 C px
159 -7.355947 6 C s 132 -7.272971 5 C py
Vector 80 Occ=0.000000D+00 E= 3.097853D-01
MO Center= -2.6D-01, -1.6D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.808370 6 C s 43 -26.152755 2 C s
131 17.133241 5 C px 73 -10.340455 3 C px
16 8.684124 1 C py 130 -7.840752 5 C s
14 7.434280 1 C s 103 7.434168 4 C py
74 -6.954129 3 C py 101 -6.920587 4 C s
Vector 81 Occ=0.000000D+00 E= 3.137569D-01
MO Center= -8.7D-01, 3.7D-02, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.603740 1 C s 72 -24.189838 3 C s
130 -18.092276 5 C s 45 15.745469 2 C py
73 12.762303 3 C px 161 -12.424280 6 C py
43 11.968363 2 C s 101 -10.941634 4 C s
44 10.393184 2 C px 132 10.171807 5 C py
Vector 82 Occ=0.000000D+00 E= 3.248505D-01
MO Center= -4.7D-01, -6.5D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.921423 6 C py 130 8.631596 5 C s
45 -7.809560 2 C py 132 -7.784352 5 C py
74 7.082836 3 C py 284 6.822470 13 H s
15 -6.612282 1 C px 274 -6.383023 12 H s
254 6.167744 10 H s 264 -6.122564 11 H s
Vector 83 Occ=0.000000D+00 E= 3.320675D-01
MO Center= -3.4D-01, 2.6D-01, -3.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -37.216375 5 C s 14 36.200468 1 C s
101 32.456715 4 C s 43 -27.856540 2 C s
15 16.768823 1 C px 44 -14.757109 2 C px
131 13.825160 5 C px 160 11.382329 6 C px
102 -10.380070 4 C px 16 -9.064360 1 C py
Vector 84 Occ=0.000000D+00 E= 3.322723D-01
MO Center= -8.9D-01, -3.8D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.220238 3 C s 159 39.268951 6 C s
130 -38.160570 5 C s 160 29.822501 6 C px
44 -28.704453 2 C px 43 -27.543933 2 C s
73 -25.321608 3 C px 16 -23.297309 1 C py
131 23.222830 5 C px 103 14.289872 4 C py
Vector 85 Occ=0.000000D+00 E= 3.452997D-01
MO Center= 1.2D+00, 1.5D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -28.790967 6 C s 43 27.010687 2 C s
103 -14.245532 4 C py 45 -10.239769 2 C py
161 -9.678986 6 C py 16 -9.570421 1 C py
74 8.596008 3 C py 131 -8.480512 5 C px
132 7.024269 5 C py 73 6.791621 3 C px
Vector 86 Occ=0.000000D+00 E= 3.520462D-01
MO Center= 1.2D+00, 2.8D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.566389 1 C px 43 5.642138 2 C s
73 4.132862 3 C px 244 3.894311 9 H s
101 -3.464817 4 C s 191 2.798081 7 O pz
208 2.752302 8 Na s 161 -2.513741 6 C py
243 2.524256 9 H s 17 -2.437629 1 C pz
Vector 87 Occ=0.000000D+00 E= 3.765824D-01
MO Center= 8.2D-01, 4.0D-02, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.706490 4 C s 14 30.738447 1 C s
15 16.512537 1 C px 159 -16.103600 6 C s
43 -15.922101 2 C s 72 -15.003729 3 C s
130 -14.363662 5 C s 188 -7.867182 7 O s
244 7.903150 9 H s 45 6.358614 2 C py
Vector 88 Occ=0.000000D+00 E= 3.813606D-01
MO Center= 1.3D+00, 6.4D-02, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.947298 1 C s 72 -20.272546 3 C s
73 11.696958 3 C px 15 11.417143 1 C px
130 -10.963824 5 C s 101 10.183983 4 C s
159 -7.413355 6 C s 44 6.784971 2 C px
264 -5.915707 11 H s 161 -5.647265 6 C py
Vector 89 Occ=0.000000D+00 E= 3.831738D-01
MO Center= -7.2D-01, -2.7D-02, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.885778 5 C s 159 -23.459593 6 C s
43 22.850192 2 C s 131 -20.124628 5 C px
72 -18.725810 3 C s 73 15.388161 3 C px
160 -14.061228 6 C px 103 -13.843436 4 C py
44 12.341697 2 C px 16 11.950175 1 C py
Vector 90 Occ=0.000000D+00 E= 4.127094D-01
MO Center= 9.5D-01, 4.3D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.866076 4 C s 14 15.273776 1 C s
159 -12.921187 6 C s 43 -10.170536 2 C s
188 -8.315712 7 O s 72 -6.074029 3 C s
161 -5.133299 6 C py 131 -4.866809 5 C px
130 -4.633899 5 C s 45 4.028008 2 C py
Vector 91 Occ=0.000000D+00 E= 4.152955D-01
MO Center= -2.0D-01, 3.5D-03, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.755616 2 C s 159 -10.692728 6 C s
45 -8.874696 2 C py 161 -8.008748 6 C py
126 5.022554 5 C s 103 -4.893070 4 C py
254 4.729981 10 H s 68 -4.685135 3 C s
284 -4.067189 13 H s 72 3.639868 3 C s
Vector 92 Occ=0.000000D+00 E= 4.439483D-01
MO Center= -9.7D-01, -4.2D-02, 5.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.321998 4 C s 159 -6.372548 6 C s
10 5.743085 1 C s 43 -5.526062 2 C s
14 3.984704 1 C s 39 3.912266 2 C s
72 -3.771893 3 C s 155 3.747543 6 C s
126 2.916861 5 C s 15 2.830244 1 C px
Vector 93 Occ=0.000000D+00 E= 4.460239D-01
MO Center= 1.7D+00, 6.7D-02, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.503904 5 C s 72 29.789688 3 C s
16 -15.851173 1 C py 44 -14.868452 2 C px
160 14.885471 6 C px 73 -13.913263 3 C px
131 13.503647 5 C px 43 -10.714190 2 C s
159 8.965206 6 C s 45 -8.586290 2 C py
Vector 94 Occ=0.000000D+00 E= 4.531391D-01
MO Center= -1.9D-01, 1.6D-02, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.288958 4 C s 14 32.036494 1 C s
102 -15.593312 4 C px 159 -15.095086 6 C s
43 -14.175704 2 C s 72 -14.148051 3 C s
130 -11.588532 5 C s 15 11.019912 1 C px
45 9.231905 2 C py 161 -8.769984 6 C py
Vector 95 Occ=0.000000D+00 E= 4.784502D-01
MO Center= 5.2D-01, 1.6D-02, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.902360 1 C s 101 11.007966 4 C s
102 -8.807896 4 C px 130 -6.885093 5 C s
159 -6.210447 6 C s 43 -5.882172 2 C s
72 -5.227534 3 C s 68 -5.041830 3 C s
126 -4.544765 5 C s 161 -3.359646 6 C py
Vector 96 Occ=0.000000D+00 E= 4.823298D-01
MO Center= -7.5D-01, -2.8D-02, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.243190 3 C s 130 -8.496234 5 C s
43 6.981732 2 C s 159 -5.471923 6 C s
16 -5.323602 1 C py 126 5.207991 5 C s
39 -5.152602 2 C s 155 5.096055 6 C s
68 -4.893451 3 C s 160 3.959947 6 C px
Vector 97 Occ=0.000000D+00 E= 5.180097D-01
MO Center= 2.7D-02, 1.5D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.076999 1 C s 97 10.266831 4 C s
130 -9.839932 5 C s 131 7.712961 5 C px
73 6.465243 3 C px 72 -6.381088 3 C s
160 6.321681 6 C px 101 -5.516042 4 C s
159 5.072310 6 C s 188 -4.884043 7 O s
center of mass
--------------
x = 0.49437389 y = 0.01130780 z = -0.15597642
moments of inertia (a.u.)
------------------
725.736067270087 -36.033711761398 689.349956638234
-36.033711761398 1749.216804476584 23.130463224135
689.349956638234 23.130463224135 1653.001358073329
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.768957 -8.553036 -8.553036 19.875029
1 0 1 0 0.003737 -0.144392 -0.144392 0.292521
1 0 0 1 -2.884392 0.632612 0.632612 -4.149617
2 2 0 0 -17.764285 -359.519812 -359.519812 701.275339
2 1 1 0 0.016015 -8.927309 -8.927309 17.870633
2 1 0 1 -17.055832 167.345879 167.345879 -351.747590
2 0 2 0 -34.048862 -111.941002 -111.941002 189.833143
2 0 1 1 -0.365650 5.845315 5.845315 -12.056280
2 0 0 2 -25.203175 -115.320068 -115.320068 205.436961
Line search:
step= 1.00 grad=-1.1D-04 hess= 2.1D-05 energy= -469.302027 mode=downhill
new step= 2.65 predicted energy= -469.302085
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.17606619 -0.11332161 0.90266505
2 C 6.0000 -1.56098922 1.12205746 0.69950573
3 C 6.0000 -0.23235933 1.20348564 0.30500018
4 C 6.0000 0.54434277 0.04047463 0.09282571
5 C 6.0000 -0.09742630 -1.20276871 0.30532246
6 C 6.0000 -1.42673389 -1.27205490 0.69956121
7 O 8.0000 1.80036259 0.11774121 -0.27419200
8 Na 11.0000 2.94134555 0.08563708 -1.93009222
9 H 1.0000 -3.20806837 -0.17113675 1.22144610
10 H 1.0000 -2.12241815 2.03425742 0.86116937
11 H 1.0000 0.24493018 2.16620197 0.16849679
12 H 1.0000 0.48514903 -2.10595191 0.16996555
13 H 1.0000 -1.88224433 -2.24158670 0.86122491
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 336.9809276572
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
19.9926531420 0.4402242363 -3.9929263162
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.88815E-07
Largest S eigenvalue : 8.58256E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.89D-07 8.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 21877.4
Time prior to 1st pass: 21877.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3019893882 -8.06D+02 2.97D-04 6.23D-04 21942.2
d= 0,ls=0.0,diis 2 -469.3020810576 -9.17D-05 4.12D-05 4.53D-05 22007.0
d= 0,ls=0.0,diis 3 -469.3020709872 1.01D-05 2.88D-05 1.56D-04 22071.8
d= 0,ls=0.0,diis 4 -469.3020860978 -1.51D-05 5.28D-06 1.07D-06 22136.6
d= 0,ls=0.0,diis 5 -469.3020862070 -1.09D-07 1.73D-06 1.97D-07 22201.4
Total DFT energy = -469.302086207045
One electron energy = -1314.579220031342
Coulomb energy = 565.919194510603
Exchange-Corr. energy = -57.622988343464
Nuclear repulsion energy = 336.980927657158
Numeric. integr. density = 60.000000140801
Total iterative time = 324.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247101D+00
MO Center= 2.9D+00, 8.6D-02, -1.9D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658560 8 Na s 207 0.455458 8 Na s
205 -0.276337 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184187D+00
MO Center= 2.9D+00, 8.6D-02, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.493128 8 Na px 215 0.393851 8 Na pz
210 0.368175 8 Na px 212 0.294108 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.183874D+00
MO Center= 2.9D+00, 8.6D-02, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631298 8 Na py 211 0.471292 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181577D+00
MO Center= 2.9D+00, 8.6D-02, -1.9D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.492296 8 Na pz 213 -0.393480 8 Na px
212 0.368882 8 Na pz 210 -0.294792 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.395984D-01
MO Center= 1.4D+00, 9.3D-02, -1.8D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.472339 7 O s 184 0.372523 7 O s
93 0.193330 4 C s 176 -0.163248 7 O s
97 0.159982 4 C s
Vector 14 Occ=2.000000D+00 E=-7.984367D-01
MO Center= -1.0D+00, -5.1D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234937 2 C s 151 0.235754 6 C s
6 0.232337 1 C s 122 0.180019 5 C s
64 0.178852 3 C s
Vector 15 Occ=2.000000D+00 E=-7.024484D-01
MO Center= -8.3D-01, -3.7D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255201 2 C s 151 -0.253872 6 C s
64 0.246391 3 C s 122 -0.246915 5 C s
Vector 16 Occ=2.000000D+00 E=-6.762024D-01
MO Center= -8.0D-01, -3.7D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.292218 1 C s 93 -0.231810 4 C s
64 -0.187648 3 C s 122 -0.187046 5 C s
180 0.163881 7 O s
Vector 17 Occ=2.000000D+00 E=-5.635797D-01
MO Center= -7.3D-01, -3.3D-02, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206690 2 C s 151 -0.207153 6 C s
64 -0.202170 3 C s 122 0.201957 5 C s
Vector 18 Occ=2.000000D+00 E=-5.423084D-01
MO Center= -7.9D-01, -3.5D-02, 4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.245212 4 C s 6 0.215382 1 C s
Vector 19 Occ=2.000000D+00 E=-4.682453D-01
MO Center= -1.0D+00, -5.4D-02, 5.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.155471 1 C px
Vector 20 Occ=2.000000D+00 E=-4.170953D-01
MO Center= -4.1D-01, 1.3D-01, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.149394 4 C s 181 -0.144446 7 O px
Vector 21 Occ=2.000000D+00 E=-4.168644D-01
MO Center= -5.9D-01, -1.6D-01, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.163342 6 C px 95 0.160550 4 C py
Vector 22 Occ=2.000000D+00 E=-3.795059D-01
MO Center= 5.2D-02, 9.7D-03, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.212938 7 O px 94 0.203386 4 C px
185 -0.185869 7 O px
Vector 23 Occ=2.000000D+00 E=-3.783284D-01
MO Center= -8.7D-01, -3.7D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.157231 6 C py
Vector 24 Occ=2.000000D+00 E=-3.495413D-01
MO Center= 2.6D-01, 2.4D-02, 1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209865 4 C pz 183 0.185670 7 O pz
187 0.170790 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.202960D-01
MO Center= -1.1D+00, -4.4D-02, 5.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173357 1 C px 152 -0.154235 6 C px
36 -0.153294 2 C px 65 0.151362 3 C px
123 0.150856 5 C px
Vector 26 Occ=2.000000D+00 E=-3.097677D-01
MO Center= -6.7D-01, -2.0D-02, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181468 1 C py 37 -0.155296 2 C py
153 -0.150294 6 C py
Vector 27 Occ=2.000000D+00 E=-2.815857D-01
MO Center= -3.7D-01, -1.3D-02, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.226283 7 O pz 187 0.213982 7 O pz
9 -0.182239 1 C pz 179 0.156382 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.141040D-01
MO Center= 1.1D+00, 7.2D-02, -6.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.355668 7 O py 182 0.347401 7 O py
178 0.243544 7 O py 99 -0.211907 4 C py
Vector 29 Occ=2.000000D+00 E=-2.136010D-01
MO Center= -5.1D-01, -1.7D-02, 3.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.183558 3 C pz 125 -0.184213 5 C pz
38 0.174318 2 C pz 154 -0.173123 6 C pz
186 0.150283 7 O py
Vector 30 Occ=2.000000D+00 E=-1.621940D-01
MO Center= -1.1D-01, 4.6D-03, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225811 7 O pz 187 0.226793 7 O pz
9 0.194403 1 C pz 13 0.187704 1 C pz
101 0.188509 4 C s 67 -0.155899 3 C pz
179 0.156286 7 O pz 125 -0.155296 5 C pz
71 -0.150918 3 C pz 129 -0.150512 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.908684D-02
MO Center= 3.5D+00, 7.4D-02, -2.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.973293 8 Na s 101 -0.500817 4 C s
14 -0.382807 1 C s 209 0.309585 8 Na s
43 0.249197 2 C s 159 0.239528 6 C s
188 -0.205970 7 O s 207 -0.202739 8 Na s
102 0.189911 4 C px 221 -0.165435 8 Na pz
Vector 32 Occ=0.000000D+00 E=-1.006296D-02
MO Center= 3.3D+00, 5.0D-02, -2.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.312196 2 C s 159 -1.305711 6 C s
72 1.077176 3 C s 130 -0.960728 5 C s
264 -0.837381 11 H s 274 0.838617 12 H s
16 -0.810778 1 C py 74 0.779821 3 C py
45 -0.773480 2 C py 103 -0.742861 4 C py
Vector 33 Occ=0.000000D+00 E=-7.493451D-03
MO Center= 3.1D+00, 7.4D-02, -2.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.316993 1 C s 130 -0.620651 5 C s
102 -0.609918 4 C px 72 -0.604345 3 C s
101 0.407020 4 C s 226 0.367324 8 Na px
73 0.359431 3 C px 131 0.357005 5 C px
222 0.351073 8 Na px 219 0.316647 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.253965D-03
MO Center= 5.3D+00, 4.5D-02, -4.9D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.560361 1 C s 102 -1.047952 4 C px
209 0.985809 8 Na s 225 -0.948950 8 Na s
72 -0.745601 3 C s 208 0.683161 8 Na s
130 -0.650781 5 C s 228 0.623461 8 Na pz
226 -0.544459 8 Na px 161 -0.504510 6 C py
Vector 35 Occ=0.000000D+00 E= 5.926634D-03
MO Center= 9.4D-01, 1.0D-01, 2.7D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.062820 1 C s 102 -1.270221 4 C px
72 -1.201685 3 C s 130 -1.200858 5 C s
225 1.135576 8 Na s 159 -0.759963 6 C s
15 0.752186 1 C px 101 0.683940 4 C s
73 0.655191 3 C px 43 -0.604737 2 C s
Vector 36 Occ=0.000000D+00 E= 1.680055D-02
MO Center= 2.6D+00, 8.7D-02, -1.8D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.700626 3 C s 130 -1.690650 5 C s
227 -1.624081 8 Na py 223 1.322085 8 Na py
43 -1.024062 2 C s 73 -0.929768 3 C px
159 0.899703 6 C s 131 0.856014 5 C px
44 -0.842117 2 C px 160 0.811027 6 C px
Vector 37 Occ=0.000000D+00 E= 1.800404D-02
MO Center= 2.9D+00, 7.6D-02, -1.7D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.483762 8 Na px 222 1.448389 8 Na px
14 0.722706 1 C s 228 -0.679082 8 Na pz
73 0.524215 3 C px 72 -0.489289 3 C s
244 0.453933 9 H s 97 0.422097 4 C s
131 0.399257 5 C px 209 -0.374250 8 Na s
Vector 38 Occ=0.000000D+00 E= 2.369873D-02
MO Center= 1.3D+00, 4.3D-02, -1.4D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.347487 1 C s 102 -2.514371 4 C px
130 -2.043278 5 C s 72 -1.965939 3 C s
224 1.848715 8 Na pz 45 1.472757 2 C py
161 -1.411762 6 C py 228 -1.319614 8 Na pz
73 1.205614 3 C px 131 1.171379 5 C px
Vector 39 Occ=0.000000D+00 E= 2.773857D-02
MO Center= -5.8D-01, -3.1D-02, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.598589 6 C s 133 -0.582648 5 C pz
75 0.553994 3 C pz 162 0.521390 6 C pz
223 0.523409 8 Na py 46 -0.493987 2 C pz
264 -0.490102 11 H s 43 0.454360 2 C s
274 0.444526 12 H s 44 -0.375841 2 C px
Vector 40 Occ=0.000000D+00 E= 3.441217D-02
MO Center= -4.1D-01, -3.1D-01, 4.4D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.630342 6 C s 284 -3.567376 13 H s
254 3.070525 10 H s 130 3.032169 5 C s
43 -2.996078 2 C s 72 -2.943554 3 C s
274 -2.934762 12 H s 264 2.906502 11 H s
44 2.679825 2 C px 16 2.584974 1 C py
Vector 41 Occ=0.000000D+00 E= 3.563839D-02
MO Center= 2.2D-01, 1.6D-01, -4.2D-01, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.114743 4 C s 43 4.045837 2 C s
244 -3.742303 9 H s 159 3.076603 6 C s
15 -2.824067 1 C px 254 -2.187527 10 H s
132 1.897164 5 C py 284 -1.436884 13 H s
74 -1.424394 3 C py 274 1.356734 12 H s
Vector 42 Occ=0.000000D+00 E= 4.640986D-02
MO Center= -1.7D-01, 4.3D-02, 6.9D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.824391 4 C s 14 5.771967 1 C s
15 5.485597 1 C px 274 -5.068134 12 H s
264 -4.873753 11 H s 244 4.574060 9 H s
159 -4.229848 6 C s 43 -4.194281 2 C s
132 -3.686819 5 C py 74 3.661047 3 C py
Vector 43 Occ=0.000000D+00 E= 4.854689D-02
MO Center= -5.2D-01, -2.3D-02, 5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.691134 1 C s 102 -2.069039 4 C px
104 1.596749 4 C pz 15 1.477023 1 C px
274 -1.377537 12 H s 101 1.298206 4 C s
72 -1.269401 3 C s 131 1.257046 5 C px
264 -1.193123 11 H s 73 1.165769 3 C px
Vector 44 Occ=0.000000D+00 E= 5.769077D-02
MO Center= -4.8D-01, -9.6D-03, 3.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.563821 2 C s 159 -10.607553 6 C s
274 7.561389 12 H s 264 -7.441405 11 H s
131 -7.200507 5 C px 73 6.813701 3 C px
103 -5.661686 4 C py 284 -5.653317 13 H s
254 5.232579 10 H s 44 5.123407 2 C px
Vector 45 Occ=0.000000D+00 E= 6.288367D-02
MO Center= 1.6D+00, 1.2D-01, -1.5D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.321304 9 H s 254 -3.760433 10 H s
15 3.520019 1 C px 284 -3.280200 13 H s
102 -2.804350 4 C px 14 2.745592 1 C s
45 2.646857 2 C py 209 2.599741 8 Na s
130 -2.424221 5 C s 72 -2.395110 3 C s
Vector 46 Occ=0.000000D+00 E= 7.674551D-02
MO Center= 1.9D-02, -1.9D-01, -6.5D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -4.185676 13 H s 254 -4.132074 10 H s
274 4.092338 12 H s 244 3.948871 9 H s
264 3.661013 11 H s 209 -3.127932 8 Na s
159 3.018207 6 C s 101 -2.930016 4 C s
132 2.830328 5 C py 45 2.799903 2 C py
Vector 47 Occ=0.000000D+00 E= 7.839010D-02
MO Center= 3.1D+00, 1.8D-01, -2.2D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.667576 8 Na py 43 2.447644 2 C s
264 1.621668 11 H s 220 1.541792 8 Na py
72 -1.530610 3 C s 227 1.315266 8 Na py
74 -1.219877 3 C py 159 -1.215362 6 C s
254 -1.038640 10 H s 73 0.955019 3 C px
Vector 48 Occ=0.000000D+00 E= 7.996576D-02
MO Center= 2.9D+00, 7.3D-02, -1.8D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.734227 1 C s 101 2.617702 4 C s
244 2.484712 9 H s 15 2.186125 1 C px
222 -2.163589 8 Na px 72 -2.149343 3 C s
130 -2.086666 5 C s 254 -2.032749 10 H s
284 -2.025080 13 H s 161 -1.516619 6 C py
Vector 49 Occ=0.000000D+00 E= 9.173808D-02
MO Center= 6.7D-01, 1.3D-02, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.725834 1 C s 72 -8.029928 3 C s
130 -7.190877 5 C s 102 -6.987076 4 C px
45 3.997949 2 C py 73 3.549750 3 C px
161 -3.556271 6 C py 131 3.265650 5 C px
104 3.163024 4 C pz 15 3.099727 1 C px
Vector 50 Occ=0.000000D+00 E= 9.810694D-02
MO Center= 4.0D-01, -3.8D-03, -8.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.780885 4 C s 14 7.411260 1 C s
159 -3.740943 6 C s 43 -3.459911 2 C s
130 -3.190328 5 C s 15 2.769138 1 C px
72 -2.714586 3 C s 284 -2.445067 13 H s
254 -2.344520 10 H s 161 -2.219286 6 C py
Vector 51 Occ=0.000000D+00 E= 1.041310D-01
MO Center= 1.4D+00, 1.3D-02, -1.7D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.108381 4 C s 159 -3.915735 6 C s
209 3.793698 8 Na s 43 -2.963247 2 C s
102 -1.912700 4 C px 188 1.870892 7 O s
264 -1.821299 11 H s 222 -1.788028 8 Na px
274 -1.688215 12 H s 224 1.645997 8 Na pz
Vector 52 Occ=0.000000D+00 E= 1.072427D-01
MO Center= -3.5D-01, 4.2D-03, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.751037 2 C s 130 -3.762765 5 C s
72 3.461450 3 C s 159 -3.470516 6 C s
16 -2.896743 1 C py 45 -1.915851 2 C py
161 -1.898970 6 C py 160 1.775365 6 C px
132 1.679823 5 C py 74 1.504335 3 C py
Vector 53 Occ=0.000000D+00 E= 1.176598D-01
MO Center= 1.6D-01, -7.6D-03, 6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.770706 1 C s 101 12.527273 4 C s
72 -9.271930 3 C s 130 -8.897527 5 C s
102 -8.837513 4 C px 159 -5.599040 6 C s
15 5.544563 1 C px 43 -5.226284 2 C s
45 4.816196 2 C py 161 -4.568352 6 C py
Vector 54 Occ=0.000000D+00 E= 1.298441D-01
MO Center= -1.1D+00, 2.1D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.136100 6 C s 43 -5.063644 2 C s
103 4.075840 4 C py 160 3.685130 6 C px
44 -3.463947 2 C px 72 3.187398 3 C s
284 2.737528 13 H s 254 -2.272255 10 H s
101 -2.210435 4 C s 161 2.032699 6 C py
Vector 55 Occ=0.000000D+00 E= 1.370123D-01
MO Center= -1.5D+00, -1.3D-01, 5.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.175429 4 C s 43 -19.977629 2 C s
159 -20.072396 6 C s 15 9.851867 1 C px
244 8.454277 9 H s 132 -8.111280 5 C py
74 7.344363 3 C py 14 7.262992 1 C s
73 -6.849799 3 C px 131 -5.911598 5 C px
Vector 56 Occ=0.000000D+00 E= 1.455204D-01
MO Center= -2.9D-01, -2.1D-04, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.460824 5 C s 72 -15.842627 3 C s
160 -10.135006 6 C px 44 9.893113 2 C px
16 9.706600 1 C py 162 4.588938 6 C pz
132 -4.503823 5 C py 46 -4.337628 2 C pz
73 4.238011 3 C px 131 -4.173189 5 C px
Vector 57 Occ=0.000000D+00 E= 1.470936D-01
MO Center= -1.2D+00, -3.8D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.482135 6 C py 284 7.506094 13 H s
254 -6.638066 10 H s 44 -5.960041 2 C px
45 5.877397 2 C py 160 5.040679 6 C px
16 -4.365759 1 C py 72 3.484738 3 C s
130 -2.881707 5 C s 264 -2.495734 11 H s
Vector 58 Occ=0.000000D+00 E= 1.487247D-01
MO Center= -1.7D+00, 1.6D-01, 4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.593549 1 C px 244 5.961527 9 H s
254 4.157441 10 H s 45 -3.026511 2 C py
14 -2.798849 1 C s 132 -2.726005 5 C py
73 2.704083 3 C px 284 2.679355 13 H s
74 2.647663 3 C py 17 -2.564907 1 C pz
Vector 59 Occ=0.000000D+00 E= 1.535414D-01
MO Center= -7.9D-01, -1.1D-01, 4.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.331511 1 C s 101 20.602026 4 C s
130 -16.626280 5 C s 72 -14.302256 3 C s
15 11.416462 1 C px 43 -11.400037 2 C s
102 -8.702709 4 C px 45 8.100548 2 C py
161 -7.019750 6 C py 244 6.559086 9 H s
Vector 60 Occ=0.000000D+00 E= 1.566608D-01
MO Center= 4.9D-01, -3.7D-01, 9.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.443573 1 C s 131 8.872406 5 C px
274 -8.385299 12 H s 101 7.908590 4 C s
43 -7.631454 2 C s 15 7.231758 1 C px
159 6.374133 6 C s 130 -5.533487 5 C s
264 -4.912106 11 H s 133 -4.446027 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.580144D-01
MO Center= 1.8D-01, 4.6D-01, 2.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.536985 6 C s 43 45.856434 2 C s
72 -27.431537 3 C s 73 25.573226 3 C px
130 25.316036 5 C s 131 -24.469663 5 C px
44 17.260432 2 C px 103 -16.936195 4 C py
160 -16.517205 6 C px 264 -12.232398 11 H s
Vector 62 Occ=0.000000D+00 E= 1.642372D-01
MO Center= -1.0D+00, -7.8D-02, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.693631 1 C s 72 -5.915473 3 C s
130 -3.623116 5 C s 46 -3.407377 2 C pz
43 3.163307 2 C s 17 3.091796 1 C pz
15 3.027212 1 C px 162 -2.956098 6 C pz
73 2.139287 3 C px 161 -2.131866 6 C py
Vector 63 Occ=0.000000D+00 E= 1.660783D-01
MO Center= -5.4D-01, -3.2D-02, 6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.728253 6 C s 43 -6.932432 2 C s
74 3.461325 3 C py 132 3.443570 5 C py
44 -3.311042 2 C px 160 3.167137 6 C px
130 -2.774634 5 C s 72 2.609599 3 C s
68 1.816212 3 C s 126 -1.815798 5 C s
Vector 64 Occ=0.000000D+00 E= 1.689616D-01
MO Center= 2.0D-02, 1.5D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -5.385268 4 C pz 15 4.982443 1 C px
73 4.899531 3 C px 102 -4.470428 4 C px
133 3.743405 5 C pz 75 3.679071 3 C pz
160 -3.542171 6 C px 131 3.518006 5 C px
46 -2.925331 2 C pz 244 2.735523 9 H s
Vector 65 Occ=0.000000D+00 E= 1.819076D-01
MO Center= -2.7D-01, 2.3D-01, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.235023 2 C py 74 -10.252583 3 C py
132 -8.256717 5 C py 161 7.727292 6 C py
72 -7.356162 3 C s 103 7.121133 4 C py
264 6.995354 11 H s 274 -6.030054 12 H s
159 5.328669 6 C s 254 -4.769391 10 H s
Vector 66 Occ=0.000000D+00 E= 1.852473D-01
MO Center= -6.3D-02, -2.3D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.867785 1 C s 130 -12.622307 5 C s
72 -11.325515 3 C s 161 -9.786041 6 C py
101 -9.274366 4 C s 45 8.713825 2 C py
132 8.123189 5 C py 159 6.411427 6 C s
73 5.563332 3 C px 74 -5.190298 3 C py
Vector 67 Occ=0.000000D+00 E= 1.936371D-01
MO Center= 4.3D-01, -6.8D-02, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.443339 5 C s 16 15.208614 1 C py
72 -15.140638 3 C s 160 -13.782331 6 C px
44 10.765491 2 C px 131 -6.937101 5 C px
73 5.173122 3 C px 14 -4.586242 1 C s
103 -3.677969 4 C py 133 3.580396 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.947905D-01
MO Center= -1.6D+00, -5.0D-03, 7.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.674607 1 C s 101 -17.062555 4 C s
44 12.319016 2 C px 160 10.488341 6 C px
15 -8.574823 1 C px 159 8.036323 6 C s
244 -7.984899 9 H s 254 7.584225 10 H s
72 -7.312407 3 C s 284 7.270259 13 H s
Vector 69 Occ=0.000000D+00 E= 2.024057D-01
MO Center= 4.2D-01, -1.1D-02, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.847056 1 C s 72 -18.260729 3 C s
130 -15.310113 5 C s 101 -13.340974 4 C s
44 10.889691 2 C px 159 10.083903 6 C s
160 9.602343 6 C px 45 8.241846 2 C py
102 7.372866 4 C px 43 7.262316 2 C s
Vector 70 Occ=0.000000D+00 E= 2.253490D-01
MO Center= -1.1D+00, -5.6D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 75.959406 2 C s 159 -69.574626 6 C s
16 -34.595340 1 C py 103 -23.347127 4 C py
130 -19.367319 5 C s 72 16.773787 3 C s
161 -15.832167 6 C py 45 -15.554437 2 C py
160 14.366566 6 C px 73 13.082007 3 C px
Vector 71 Occ=0.000000D+00 E= 2.291396D-01
MO Center= -1.3D-01, -2.7D-02, 3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 71.777819 1 C s 101 52.056733 4 C s
72 -34.818488 3 C s 130 -34.039112 5 C s
159 -27.982398 6 C s 43 -23.149043 2 C s
15 15.137233 1 C px 102 -13.172469 4 C px
45 10.981718 2 C py 161 -10.849927 6 C py
Vector 72 Occ=0.000000D+00 E= 2.327164D-01
MO Center= -7.1D-01, -4.4D-02, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.488798 2 C pz 17 -3.864571 1 C pz
162 3.858469 6 C pz 133 -3.674536 5 C pz
75 -3.535845 3 C pz 14 -3.377071 1 C s
72 3.283523 3 C s 104 3.166405 4 C pz
43 2.705855 2 C s 16 -1.878410 1 C py
Vector 73 Occ=0.000000D+00 E= 2.454463D-01
MO Center= 7.8D-01, 9.3D-02, -3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.360119 1 C s 101 -36.903394 4 C s
72 -36.060078 3 C s 73 20.941573 3 C px
44 19.858505 2 C px 130 -17.920204 5 C s
159 16.969976 6 C s 43 14.763364 2 C s
131 14.826718 5 C px 45 14.437259 2 C py
Vector 74 Occ=0.000000D+00 E= 2.476706D-01
MO Center= -5.3D-01, -9.9D-02, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -75.193205 5 C s 72 69.287106 3 C s
160 42.922053 6 C px 16 -40.040087 1 C py
44 -38.338673 2 C px 159 34.566203 6 C s
131 32.662500 5 C px 43 -30.860684 2 C s
73 -29.132788 3 C px 103 16.061160 4 C py
Vector 75 Occ=0.000000D+00 E= 2.581289D-01
MO Center= 3.8D-01, 4.5D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 54.168848 4 C s 159 -33.326745 6 C s
43 -28.376775 2 C s 73 -17.336852 3 C px
131 -16.671975 5 C px 14 -12.118529 1 C s
44 -10.486873 2 C px 160 -8.843867 6 C px
132 -8.599859 5 C py 45 -7.936552 2 C py
Vector 76 Occ=0.000000D+00 E= 2.719995D-01
MO Center= 1.8D+00, 3.9D-02, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.810148 4 C s 159 -13.245422 6 C s
43 -12.389381 2 C s 14 10.842371 1 C s
130 -8.200040 5 C s 44 -7.015126 2 C px
102 -6.389964 4 C px 74 6.064574 3 C py
73 -5.321130 3 C px 132 -5.256105 5 C py
Vector 77 Occ=0.000000D+00 E= 2.865699D-01
MO Center= 1.4D+00, 3.4D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 53.362947 4 C s 130 -36.995615 5 C s
14 31.714274 1 C s 159 -26.939534 6 C s
43 -25.532081 2 C s 44 -18.423731 2 C px
102 -16.628434 4 C px 16 -14.598962 1 C py
74 13.817726 3 C py 15 13.524350 1 C px
Vector 78 Occ=0.000000D+00 E= 2.878178D-01
MO Center= 1.3D+00, -3.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.846183 3 C s 130 -44.330433 5 C s
101 -34.140787 4 C s 16 -33.460487 1 C py
160 33.190761 6 C px 44 -23.048426 2 C px
43 18.047975 2 C s 45 -16.194575 2 C py
159 15.909367 6 C s 131 15.739336 5 C px
Vector 79 Occ=0.000000D+00 E= 3.063804D-01
MO Center= 1.2D+00, 6.9D-02, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.890220 4 C s 14 -15.217143 1 C s
43 -12.655743 2 C s 97 -10.694486 4 C s
130 10.019270 5 C s 160 -9.687085 6 C px
73 -9.532663 3 C px 131 -9.142874 5 C px
159 -7.367339 6 C s 132 -6.815431 5 C py
Vector 80 Occ=0.000000D+00 E= 3.099372D-01
MO Center= -1.7D-01, -1.3D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.020235 6 C s 43 -27.441988 2 C s
131 17.343029 5 C px 73 -12.073529 3 C px
130 -8.979284 5 C s 103 7.734280 4 C py
16 7.350889 1 C py 264 6.876413 11 H s
274 -6.516168 12 H s 74 -6.356038 3 C py
Vector 81 Occ=0.000000D+00 E= 3.145305D-01
MO Center= -9.3D-01, 1.2D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 43.764632 1 C s 72 -23.247566 3 C s
130 -18.144431 5 C s 45 15.469470 2 C py
101 -12.577466 4 C s 161 -12.534523 6 C py
73 12.157730 3 C px 43 11.447115 2 C s
44 10.468876 2 C px 132 10.472214 5 C py
Vector 82 Occ=0.000000D+00 E= 3.248324D-01
MO Center= -4.3D-01, -7.6D-02, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.663132 6 C py 130 7.854415 5 C s
132 -7.573613 5 C py 45 -7.520568 2 C py
74 6.767227 3 C py 284 6.742403 13 H s
15 -6.455141 1 C px 274 -6.441448 12 H s
254 6.061808 10 H s 264 -5.983620 11 H s
Vector 83 Occ=0.000000D+00 E= 3.316442D-01
MO Center= -4.9D-01, 3.9D-01, 9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.358318 5 C s 14 -33.703354 1 C s
43 30.945293 2 C s 101 -30.646642 4 C s
44 18.827641 2 C px 131 -16.693428 5 C px
15 -15.771143 1 C px 160 -15.521893 6 C px
16 12.669400 1 C py 73 11.141579 3 C px
Vector 84 Occ=0.000000D+00 E= 3.320169D-01
MO Center= -7.4D-01, -4.9D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.165705 3 C s 159 37.309900 6 C s
130 -31.447886 5 C s 160 27.762567 6 C px
44 -26.338144 2 C px 73 -23.821798 3 C px
43 -22.211501 2 C s 16 -22.089104 1 C py
131 20.686475 5 C px 14 -18.881504 1 C s
Vector 85 Occ=0.000000D+00 E= 3.446954D-01
MO Center= 1.1D+00, 1.4D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -30.753450 6 C s 43 29.190797 2 C s
103 -14.977026 4 C py 45 -10.535764 2 C py
131 -9.825018 5 C px 161 -9.826541 6 C py
74 8.793905 3 C py 16 -8.577254 1 C py
73 8.015736 3 C px 132 7.010644 5 C py
Vector 86 Occ=0.000000D+00 E= 3.527767D-01
MO Center= 1.2D+00, 4.0D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.875083 1 C px 43 5.388706 2 C s
73 4.304213 3 C px 244 4.096359 9 H s
101 -3.994683 4 C s 14 3.934945 1 C s
161 -2.952078 6 C py 191 2.847613 7 O pz
208 2.780358 8 Na s 72 -2.726936 3 C s
Vector 87 Occ=0.000000D+00 E= 3.764330D-01
MO Center= 8.1D-01, 4.1D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.569462 4 C s 14 31.258841 1 C s
15 16.622889 1 C px 159 -16.610146 6 C s
43 -16.302744 2 C s 72 -15.203923 3 C s
130 -14.151051 5 C s 188 -8.084215 7 O s
244 7.908840 9 H s 132 -6.415392 5 C py
Vector 88 Occ=0.000000D+00 E= 3.812654D-01
MO Center= 1.4D+00, 6.1D-02, -9.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.563100 1 C s 72 -18.878615 3 C s
130 -12.955373 5 C s 15 11.385753 1 C px
73 10.819494 3 C px 101 8.439842 4 C s
131 6.783633 5 C px 44 6.052011 2 C px
45 5.665309 2 C py 161 -5.693627 6 C py
Vector 89 Occ=0.000000D+00 E= 3.833650D-01
MO Center= -7.7D-01, -2.1D-02, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.176031 6 C s 43 23.160199 2 C s
130 22.386399 5 C s 131 -19.859637 5 C px
72 -19.553813 3 C s 73 16.502025 3 C px
103 -14.559059 4 C py 160 -13.863198 6 C px
44 12.831956 2 C px 16 12.110511 1 C py
Vector 90 Occ=0.000000D+00 E= 4.133427D-01
MO Center= 9.2D-01, 4.6D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.535620 4 C s 14 15.477892 1 C s
159 -12.055943 6 C s 43 -9.655214 2 C s
188 -8.060367 7 O s 72 -6.259241 3 C s
161 -5.209922 6 C py 130 -4.590531 5 C s
131 -4.480196 5 C px 45 4.290661 2 C py
Vector 91 Occ=0.000000D+00 E= 4.159035D-01
MO Center= -2.1D-01, 2.8D-03, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.260127 2 C s 159 -10.820649 6 C s
45 -8.752081 2 C py 161 -8.065015 6 C py
126 5.063846 5 C s 103 -4.802736 4 C py
68 -4.764767 3 C s 254 4.618700 10 H s
284 -4.132284 13 H s 72 3.468369 3 C s
Vector 92 Occ=0.000000D+00 E= 4.445362D-01
MO Center= -9.7D-01, -4.6D-02, 5.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.898496 4 C s 159 -6.007912 6 C s
10 5.709669 1 C s 43 -5.444842 2 C s
39 3.982223 2 C s 155 3.848880 6 C s
14 3.802195 1 C s 72 -3.277030 3 C s
126 2.825846 5 C s 68 2.787664 3 C s
Vector 93 Occ=0.000000D+00 E= 4.466490D-01
MO Center= 1.6D+00, 6.5D-02, -6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.011074 5 C s 72 28.779386 3 C s
16 -15.918865 1 C py 44 -15.029363 2 C px
160 14.815637 6 C px 73 -14.101831 3 C px
131 13.726051 5 C px 43 -11.064278 2 C s
45 -8.551260 2 C py 159 8.581180 6 C s
Vector 94 Occ=0.000000D+00 E= 4.542632D-01
MO Center= -2.0D-01, 1.7D-02, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.844253 4 C s 14 32.249906 1 C s
102 -15.617308 4 C px 159 -15.095343 6 C s
72 -14.741977 3 C s 43 -13.927576 2 C s
15 10.952614 1 C px 130 -10.858759 5 C s
45 9.445386 2 C py 161 -8.661065 6 C py
Vector 95 Occ=0.000000D+00 E= 4.787118D-01
MO Center= 5.0D-01, 1.6D-02, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.578721 1 C s 101 11.158756 4 C s
102 -8.918474 4 C px 130 -6.711734 5 C s
159 -6.304472 6 C s 43 -6.173492 2 C s
72 -5.090452 3 C s 68 -4.973729 3 C s
126 -4.606959 5 C s 161 -3.315115 6 C py
Vector 96 Occ=0.000000D+00 E= 4.824779D-01
MO Center= -7.5D-01, -3.1D-02, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.233478 3 C s 130 -8.572294 5 C s
43 6.961321 2 C s 159 -5.670281 6 C s
16 -5.495447 1 C py 126 5.174896 5 C s
39 -5.136560 2 C s 155 5.089558 6 C s
68 -4.940213 3 C s 160 4.064065 6 C px
Vector 97 Occ=0.000000D+00 E= 5.195146D-01
MO Center= 3.2D-02, 2.2D-02, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.573669 1 C s 97 10.210589 4 C s
130 -9.620037 5 C s 131 7.500415 5 C px
160 6.249801 6 C px 72 -6.113527 3 C s
73 6.110740 3 C px 101 -5.050267 4 C s
188 -4.975209 7 O s 159 4.610504 6 C s
center of mass
--------------
x = 0.49665835 y = 0.01410168 z = -0.15296404
moments of inertia (a.u.)
------------------
718.814060238401 -39.094159889294 687.410824307675
-39.094159889294 1747.381093935522 25.262487601695
687.410824307675 25.262487601695 1659.121693477642
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.814400 -8.589127 -8.589127 19.992653
1 0 1 0 0.022008 -0.209108 -0.209108 0.440224
1 0 0 1 -2.838726 0.577100 0.577100 -3.992926
2 2 0 0 -17.395222 -360.689450 -360.689450 703.983679
2 1 1 0 0.135743 -9.651373 -9.651373 19.438488
2 1 0 1 -16.956878 166.979715 166.979715 -350.916308
2 0 2 0 -34.044081 -112.067921 -112.067921 190.091761
2 0 1 1 -0.437365 6.350764 6.350764 -13.138893
2 0 0 2 -25.489248 -113.702126 -113.702126 201.915005
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.112169 -0.214147 1.705790 -0.000216 0.000076 0.000278
2 C -2.949842 2.120381 1.321874 -0.000138 0.000524 -0.000565
3 C -0.439095 2.274258 0.576367 0.001618 0.000333 -0.000825
4 C 1.028659 0.076486 0.175415 0.001005 -0.000643 -0.001221
5 C -0.184109 -2.272903 0.576976 0.000328 -0.000357 -0.000363
6 C -2.696136 -2.403835 1.321979 0.000175 -0.000812 -0.000628
7 O 3.402192 0.222499 -0.518148 -0.002459 0.000793 0.002666
8 Na 5.558337 0.161831 -3.647345 -0.000692 -0.000076 -0.000493
9 H -6.062370 -0.323402 2.308198 -0.000243 -0.000004 0.000451
10 H -4.010789 3.844189 1.627374 0.000212 -0.000096 0.000077
11 H 0.462851 4.093528 0.318413 0.000160 0.000036 0.000273
12 H 0.916799 -3.979672 0.321188 0.000136 0.000163 0.000258
13 H -3.556926 -4.235985 1.627479 0.000113 0.000063 0.000093
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 169.41 |
----------------------------------------
| WALL | 0.15 | 169.85 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -469.30208621 -1.5D-04 0.00225 0.00042 0.02161 0.07109 22457.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39490 0.00061
2 Stretch 1 6 1.39478 0.00063
3 Stretch 1 9 1.08166 0.00037
4 Stretch 2 3 1.38835 0.00015
5 Stretch 2 10 1.08326 -0.00018
6 Stretch 3 4 1.41452 -0.00073
7 Stretch 3 11 1.08317 0.00007
8 Stretch 4 5 1.41516 0.00003
9 Stretch 4 7 1.31082 -0.00225
10 Stretch 4 8 3.13685 -0.00119
11 Stretch 5 6 1.38827 -0.00013
12 Stretch 5 12 1.08326 -0.00010
13 Stretch 6 13 1.08334 -0.00009
14 Stretch 7 8 2.01119 0.00099
15 Bend 1 2 3 121.01796 -0.00012
16 Bend 1 2 10 119.70392 0.00011
17 Bend 1 6 5 120.95162 -0.00029
18 Bend 1 6 13 119.72705 0.00017
19 Bend 2 1 6 118.53227 -0.00023
20 Bend 2 1 9 120.72799 0.00011
21 Bend 2 3 4 121.32356 -0.00012
22 Bend 2 3 11 120.63878 0.00009
23 Bend 3 2 10 119.27495 0.00000
24 Bend 3 4 5 116.79357 0.00082
25 Bend 3 4 7 121.30996 -0.00069
26 Bend 3 4 8 120.29665 -0.00065
27 Bend 4 3 11 118.02812 0.00003
28 Bend 4 5 6 121.38078 -0.00006
29 Bend 4 5 12 118.02289 -0.00005
30 Bend 4 7 8 140.64090 -0.00018
31 Bend 4 8 7 15.36752 -0.00031
32 Bend 5 4 7 121.89491 -0.00014
33 Bend 5 4 8 117.13047 -0.00023
34 Bend 5 6 13 119.31799 0.00012
35 Bend 6 1 9 120.73620 0.00012
36 Bend 6 5 12 120.58592 0.00010
37 Bend 7 4 8 23.99158 0.00049
38 Torsion 1 2 3 4 0.10453 0.00004
39 Torsion 1 2 3 11 -178.74940 0.00014
40 Torsion 1 6 5 4 -0.12931 -0.00002
41 Torsion 1 6 5 12 178.67374 -0.00011
42 Torsion 2 1 6 5 0.06840 0.00011
43 Torsion 2 1 6 13 179.39879 -0.00002
44 Torsion 2 3 4 5 -0.15619 0.00004
45 Torsion 2 3 4 7 -179.70901 0.00024
46 Torsion 2 3 4 8 152.30906 -0.00013
47 Torsion 3 2 1 6 -0.05619 -0.00011
48 Torsion 3 2 1 9 179.26469 -0.00015
49 Torsion 3 4 5 6 0.16853 -0.00005
50 Torsion 3 4 5 12 -178.66420 0.00003
51 Torsion 3 4 7 8 -94.90551 -0.00010
52 Torsion 3 4 8 7 99.63758 -0.00018
53 Torsion 4 3 2 10 179.45431 -0.00010
54 Torsion 4 5 6 13 -179.46240 0.00010
55 Torsion 5 4 3 11 178.72672 -0.00006
56 Torsion 5 4 7 8 85.56465 0.00011
57 Torsion 5 4 8 7 -107.98669 -0.00007
58 Torsion 5 6 1 9 -179.25242 0.00015
59 Torsion 6 1 2 10 -179.40321 0.00003
60 Torsion 6 5 4 7 179.71853 -0.00026
61 Torsion 6 5 4 8 -153.18412 0.00025
62 Torsion 7 4 3 11 -0.82610 0.00014
63 Torsion 7 4 5 12 0.88580 -0.00018
64 Torsion 8 4 3 11 -28.80803 -0.00023
65 Torsion 8 4 5 12 27.98314 0.00033
66 Torsion 9 1 2 10 -0.08233 -0.00001
67 Torsion 9 1 6 13 0.07797 0.00002
68 Torsion 10 2 3 11 0.60038 0.00000
69 Torsion 12 5 6 13 -0.65936 0.00002
Limiting step in negative mode 1 eval=-5.2D-03 grad=-8.3D-04 step= 9.0D-02
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.88894E-07
Largest S eigenvalue : 8.62084E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.89D-07 8.62D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 22399.6
Time prior to 1st pass: 22399.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3020966430 -8.06D+02 2.67D-04 4.94D-04 22464.1
d= 0,ls=0.0,diis 2 -469.3021764600 -7.98D-05 5.11D-05 4.38D-05 22528.6
d= 0,ls=0.0,diis 3 -469.3021673568 9.10D-06 3.04D-05 1.28D-04 22593.1
d= 0,ls=0.0,diis 4 -469.3021815634 -1.42D-05 5.77D-06 2.53D-06 22657.6
d= 0,ls=0.0,diis 5 -469.3021818477 -2.84D-07 1.51D-06 9.46D-08 22722.0
Total DFT energy = -469.302181847698
One electron energy = -1313.507302800940
Coulomb energy = 565.386049036759
Exchange-Corr. energy = -57.619955920500
Nuclear repulsion energy = 336.439027836984
Numeric. integr. density = 59.999996749142
Total iterative time = 322.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247903D+00
MO Center= 3.0D+00, 8.1D-02, -1.9D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658589 8 Na s 207 0.455441 8 Na s
205 -0.276344 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184989D+00
MO Center= 3.0D+00, 8.1D-02, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.484571 8 Na px 215 0.404526 8 Na pz
210 0.361791 8 Na px 212 0.302099 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.184690D+00
MO Center= 3.0D+00, 8.1D-02, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631417 8 Na py 211 0.471400 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182287D+00
MO Center= 3.0D+00, 8.1D-02, -1.9D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.483695 8 Na pz 213 -0.404319 8 Na px
212 0.362450 8 Na pz 210 -0.302913 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.377251D-01
MO Center= 1.4D+00, 9.2D-02, -1.9D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.472749 7 O s 184 0.373075 7 O s
93 0.193472 4 C s 176 -0.163366 7 O s
97 0.159484 4 C s
Vector 14 Occ=2.000000D+00 E=-7.983822D-01
MO Center= -1.0D+00, -5.0D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235082 2 C s 151 0.235695 6 C s
6 0.232712 1 C s 64 0.179021 3 C s
122 0.179861 5 C s
Vector 15 Occ=2.000000D+00 E=-7.021063D-01
MO Center= -8.4D-01, -3.7D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255250 2 C s 151 -0.254373 6 C s
64 0.246275 3 C s 122 -0.246523 5 C s
Vector 16 Occ=2.000000D+00 E=-6.762417D-01
MO Center= -8.0D-01, -3.6D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291862 1 C s 93 -0.231974 4 C s
64 -0.187925 3 C s 122 -0.187576 5 C s
180 0.163924 7 O s
Vector 17 Occ=2.000000D+00 E=-5.630381D-01
MO Center= -7.3D-01, -3.2D-02, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206589 2 C s 151 -0.206595 6 C s
64 -0.202533 3 C s 122 0.202712 5 C s
Vector 18 Occ=2.000000D+00 E=-5.422720D-01
MO Center= -7.9D-01, -3.5D-02, 4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.245010 4 C s 6 0.215720 1 C s
Vector 19 Occ=2.000000D+00 E=-4.681290D-01
MO Center= -1.0D+00, -5.3D-02, 5.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.155861 1 C px
Vector 20 Occ=2.000000D+00 E=-4.166212D-01
MO Center= -4.3D-01, 1.3D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.146665 4 C s 181 -0.141082 7 O px
Vector 21 Occ=2.000000D+00 E=-4.164153D-01
MO Center= -5.8D-01, -1.6D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.161983 6 C px 95 0.157666 4 C py
Vector 22 Occ=2.000000D+00 E=-3.792856D-01
MO Center= 5.6D-02, 1.0D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.212765 7 O px 94 0.203107 4 C px
185 -0.186735 7 O px
Vector 23 Occ=2.000000D+00 E=-3.777900D-01
MO Center= -8.8D-01, -3.8D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156411 6 C py
Vector 24 Occ=2.000000D+00 E=-3.485709D-01
MO Center= 2.4D-01, 2.3D-02, 1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208847 4 C pz 183 0.183167 7 O pz
187 0.168142 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.201226D-01
MO Center= -1.1D+00, -4.4D-02, 5.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173338 1 C px 152 -0.154057 6 C px
36 -0.153047 2 C px 65 0.151099 3 C px
123 0.150583 5 C px
Vector 26 Occ=2.000000D+00 E=-3.091802D-01
MO Center= -6.6D-01, -2.0D-02, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180681 1 C py 37 -0.154495 2 C py
Vector 27 Occ=2.000000D+00 E=-2.810520D-01
MO Center= -3.5D-01, -1.1D-02, 3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.226987 7 O pz 187 0.214572 7 O pz
9 -0.182039 1 C pz 179 0.156930 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.137769D-01
MO Center= 1.0D+00, 7.0D-02, -7.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.354305 7 O py 182 0.346122 7 O py
178 0.242706 7 O py 99 -0.213253 4 C py
Vector 29 Occ=2.000000D+00 E=-2.132438D-01
MO Center= -5.0D-01, -1.6D-02, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.182833 3 C pz 125 -0.183376 5 C pz
38 0.173411 2 C pz 154 -0.172419 6 C pz
186 0.154194 7 O py 182 0.150493 7 O py
Vector 30 Occ=2.000000D+00 E=-1.621137D-01
MO Center= -1.0D-01, 5.1D-03, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225620 7 O pz 187 0.226444 7 O pz
9 0.194065 1 C pz 13 0.187542 1 C pz
101 0.176470 4 C s 179 0.156221 7 O pz
67 -0.155423 3 C pz 125 -0.155001 5 C pz
71 -0.150627 3 C pz 129 -0.150405 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.937855D-02
MO Center= 3.5D+00, 6.8D-02, -2.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.975104 8 Na s 101 -0.492006 4 C s
14 -0.388789 1 C s 209 0.310414 8 Na s
43 0.243423 2 C s 159 0.233869 6 C s
188 -0.202648 7 O s 207 -0.203282 8 Na s
102 0.190155 4 C px 72 0.163902 3 C s
Vector 32 Occ=0.000000D+00 E=-1.012479D-02
MO Center= 3.3D+00, 4.4D-02, -2.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.302684 2 C s 159 -1.290960 6 C s
72 1.089752 3 C s 130 -0.982497 5 C s
264 -0.839024 11 H s 274 0.841313 12 H s
16 -0.813210 1 C py 74 0.781401 3 C py
45 -0.771854 2 C py 103 -0.743401 4 C py
Vector 33 Occ=0.000000D+00 E=-7.628175D-03
MO Center= 3.1D+00, 6.9D-02, -2.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.379799 1 C s 102 -0.641199 4 C px
130 -0.643581 5 C s 72 -0.636804 3 C s
101 0.460558 4 C s 73 0.371707 3 C px
131 0.361033 5 C px 226 0.352993 8 Na px
222 0.346849 8 Na px 45 0.306251 2 C py
Vector 34 Occ=0.000000D+00 E=-1.350286D-03
MO Center= 5.4D+00, 3.6D-02, -4.9D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.588243 1 C s 102 -1.057091 4 C px
209 0.981899 8 Na s 225 -0.943112 8 Na s
72 -0.767836 3 C s 208 0.677141 8 Na s
130 -0.650266 5 C s 228 0.612038 8 Na pz
226 -0.559155 8 Na px 161 -0.507543 6 C py
Vector 35 Occ=0.000000D+00 E= 5.929865D-03
MO Center= 9.4D-01, 1.0D-01, 2.3D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.065825 1 C s 102 -1.269272 4 C px
72 -1.205633 3 C s 130 -1.195909 5 C s
225 1.140284 8 Na s 159 -0.785472 6 C s
15 0.758084 1 C px 101 0.743466 4 C s
73 0.649798 3 C px 43 -0.627100 2 C s
Vector 36 Occ=0.000000D+00 E= 1.685186D-02
MO Center= 2.7D+00, 8.1D-02, -1.8D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.740881 3 C s 130 -1.746959 5 C s
227 -1.630759 8 Na py 223 1.327492 8 Na py
43 -1.054814 2 C s 73 -0.928440 3 C px
159 0.918401 6 C s 131 0.860960 5 C px
44 -0.852577 2 C px 160 0.818110 6 C px
Vector 37 Occ=0.000000D+00 E= 1.801110D-02
MO Center= 3.0D+00, 7.1D-02, -1.7D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.473231 8 Na px 222 1.433370 8 Na px
14 0.784968 1 C s 228 -0.705412 8 Na pz
72 -0.534881 3 C s 73 0.525354 3 C px
244 0.454887 9 H s 97 0.431096 4 C s
131 0.385122 5 C px 15 0.371434 1 C px
Vector 38 Occ=0.000000D+00 E= 2.358584D-02
MO Center= 1.3D+00, 4.3D-02, -1.4D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.304527 1 C s 102 -2.482738 4 C px
130 -2.022928 5 C s 72 -1.944163 3 C s
224 1.824307 8 Na pz 45 1.464767 2 C py
161 -1.381254 6 C py 228 -1.311281 8 Na pz
73 1.189252 3 C px 244 -1.174351 9 H s
Vector 39 Occ=0.000000D+00 E= 2.812203D-02
MO Center= -6.1D-01, -3.2D-02, 4.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.608872 6 C s 133 0.580703 5 C pz
75 -0.551929 3 C pz 162 -0.527300 6 C pz
46 0.499821 2 C pz 223 -0.486973 8 Na py
264 0.483574 11 H s 43 -0.454400 2 C s
274 -0.437163 12 H s 44 0.370699 2 C px
Vector 40 Occ=0.000000D+00 E= 3.447134D-02
MO Center= -4.1D-01, -3.3D-01, 5.0D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.661583 6 C s 284 -3.569488 13 H s
130 3.070689 5 C s 254 3.037807 10 H s
43 -2.954398 2 C s 72 -2.963239 3 C s
274 -2.937301 12 H s 264 2.919574 11 H s
44 2.679267 2 C px 16 2.581480 1 C py
Vector 41 Occ=0.000000D+00 E= 3.565130D-02
MO Center= 2.5D-01, 1.8D-01, -4.3D-01, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.107549 4 C s 43 4.078568 2 C s
244 -3.726059 9 H s 159 3.027216 6 C s
15 -2.801743 1 C px 254 -2.220117 10 H s
132 1.912517 5 C py 284 -1.411376 13 H s
74 -1.387622 3 C py 274 1.366050 12 H s
Vector 42 Occ=0.000000D+00 E= 4.658734D-02
MO Center= -1.6D-01, 4.4D-02, 1.0D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.867039 4 C s 14 5.869766 1 C s
15 5.550876 1 C px 274 -5.122059 12 H s
264 -4.903587 11 H s 244 4.621737 9 H s
159 -4.237317 6 C s 43 -4.211782 2 C s
132 -3.747988 5 C py 74 3.678208 3 C py
Vector 43 Occ=0.000000D+00 E= 4.865777D-02
MO Center= -5.5D-01, -2.6D-02, 5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.455276 1 C s 102 -1.955524 4 C px
104 1.573924 4 C pz 15 1.264313 1 C px
72 -1.254549 3 C s 131 1.184103 5 C px
274 -1.178534 12 H s 73 1.121497 3 C px
130 -1.089371 5 C s 264 -0.984563 11 H s
Vector 44 Occ=0.000000D+00 E= 5.775350D-02
MO Center= -4.9D-01, -5.3D-03, 3.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.614053 2 C s 159 -10.634654 6 C s
274 7.559272 12 H s 264 -7.427940 11 H s
131 -7.154756 5 C px 73 6.769959 3 C px
284 -5.677415 13 H s 103 -5.561555 4 C py
254 5.248101 10 H s 44 5.119076 2 C px
Vector 45 Occ=0.000000D+00 E= 6.285968D-02
MO Center= 1.7D+00, 1.2D-01, -1.5D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.295081 9 H s 254 -3.754704 10 H s
15 3.520366 1 C px 284 -3.247100 13 H s
14 2.855895 1 C s 102 -2.854316 4 C px
45 2.687287 2 C py 209 2.624843 8 Na s
72 -2.467317 3 C s 130 -2.448199 5 C s
Vector 46 Occ=0.000000D+00 E= 7.698779D-02
MO Center= 1.6D-01, -2.4D-01, -7.4D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -4.142902 13 H s 274 4.110872 12 H s
254 -4.024241 10 H s 244 3.845268 9 H s
264 3.516937 11 H s 159 3.180578 6 C s
101 -3.050374 4 C s 209 -3.053825 8 Na s
132 2.872432 5 C py 130 -2.831954 5 C s
Vector 47 Occ=0.000000D+00 E= 7.833080D-02
MO Center= 3.0D+00, 2.1D-01, -2.2D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.618147 8 Na py 43 2.502403 2 C s
264 1.852246 11 H s 72 -1.680804 3 C s
220 1.513864 8 Na py 74 -1.387775 3 C py
254 -1.318687 10 H s 227 1.292190 8 Na py
101 -1.188298 4 C s 244 0.978986 9 H s
Vector 48 Occ=0.000000D+00 E= 7.994389D-02
MO Center= 2.9D+00, 7.0D-02, -1.8D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.583153 9 H s 14 2.519556 1 C s
15 2.190417 1 C px 254 -2.147397 10 H s
284 -2.137752 13 H s 101 2.122393 4 C s
222 -2.098802 8 Na px 72 -2.072858 3 C s
130 -2.073422 5 C s 264 1.568773 11 H s
Vector 49 Occ=0.000000D+00 E= 9.182903D-02
MO Center= 6.7D-01, 1.2D-02, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.829234 1 C s 72 -8.154661 3 C s
130 -7.219166 5 C s 102 -7.022670 4 C px
45 4.048910 2 C py 73 3.564916 3 C px
161 -3.523589 6 C py 131 3.214314 5 C px
104 3.169730 4 C pz 15 3.150868 1 C px
Vector 50 Occ=0.000000D+00 E= 9.795844D-02
MO Center= 3.7D-01, -6.9D-03, -8.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.708413 4 C s 14 7.206344 1 C s
159 -3.690011 6 C s 43 -3.417999 2 C s
130 -3.165088 5 C s 15 2.750336 1 C px
72 -2.541600 3 C s 284 -2.399639 13 H s
254 -2.293313 10 H s 161 -2.148842 6 C py
Vector 51 Occ=0.000000D+00 E= 1.040919D-01
MO Center= 1.4D+00, 1.5D-02, -1.7D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.167656 4 C s 159 -3.929792 6 C s
209 3.778276 8 Na s 43 -2.930784 2 C s
102 -2.009006 4 C px 188 1.946189 7 O s
222 -1.832759 8 Na px 264 -1.799629 11 H s
274 -1.673850 12 H s 224 1.640873 8 Na pz
Vector 52 Occ=0.000000D+00 E= 1.075965D-01
MO Center= -3.5D-01, 1.8D-03, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.849447 2 C s 130 -3.559295 5 C s
159 -3.574714 6 C s 72 3.209706 3 C s
16 -2.756813 1 C py 161 -1.890312 6 C py
45 -1.875711 2 C py 132 1.638392 5 C py
160 1.643994 6 C px 103 -1.492497 4 C py
Vector 53 Occ=0.000000D+00 E= 1.176191D-01
MO Center= 1.6D-01, -3.6D-03, 6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.742075 1 C s 101 12.181875 4 C s
72 -9.262271 3 C s 130 -8.914220 5 C s
102 -8.801802 4 C px 15 5.427292 1 C px
159 -5.371811 6 C s 43 -5.026223 2 C s
45 4.867491 2 C py 161 -4.532369 6 C py
Vector 54 Occ=0.000000D+00 E= 1.299142D-01
MO Center= -1.1D+00, 3.8D-02, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.200977 6 C s 43 -4.819433 2 C s
103 3.979271 4 C py 160 3.671682 6 C px
44 -3.402644 2 C px 72 3.368494 3 C s
284 2.710376 13 H s 101 -2.532541 4 C s
254 -2.196721 10 H s 161 2.005902 6 C py
Vector 55 Occ=0.000000D+00 E= 1.370801D-01
MO Center= -1.5D+00, -1.4D-01, 5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.237330 4 C s 43 -20.051762 2 C s
159 -19.966578 6 C s 15 9.810174 1 C px
244 8.413511 9 H s 132 -8.158048 5 C py
14 7.265666 1 C s 74 7.300254 3 C py
73 -6.837156 3 C px 131 -5.891274 5 C px
Vector 56 Occ=0.000000D+00 E= 1.454926D-01
MO Center= -2.5D-01, 1.0D-02, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.770651 5 C s 72 -15.890969 3 C s
160 -10.072833 6 C px 44 9.815019 2 C px
16 9.587647 1 C py 162 4.619840 6 C pz
132 -4.360335 5 C py 46 -4.325478 2 C pz
131 -4.240355 5 C px 73 4.192439 3 C px
Vector 57 Occ=0.000000D+00 E= 1.471405D-01
MO Center= -1.2D+00, -3.9D-01, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 7.539394 13 H s 161 7.403809 6 C py
254 -6.654144 10 H s 44 -6.144607 2 C px
45 5.771366 2 C py 160 5.207251 6 C px
16 -4.512854 1 C py 72 3.814868 3 C s
130 -3.331504 5 C s 264 -2.557119 11 H s
Vector 58 Occ=0.000000D+00 E= 1.486455D-01
MO Center= -1.7D+00, 1.8D-01, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.632133 1 C px 244 6.000743 9 H s
254 4.208432 10 H s 45 -3.032556 2 C py
132 -2.733943 5 C py 73 2.711699 3 C px
74 2.665544 3 C py 159 -2.666591 6 C s
14 -2.634189 1 C s 284 2.583120 13 H s
Vector 59 Occ=0.000000D+00 E= 1.531644D-01
MO Center= -7.3D-01, -1.2D-01, 5.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.973208 1 C s 101 20.329533 4 C s
130 -16.804720 5 C s 72 -14.279034 3 C s
43 -11.596450 2 C s 15 11.042283 1 C px
102 -8.584132 4 C px 45 8.043845 2 C py
161 -6.876171 6 C py 244 6.337926 9 H s
Vector 60 Occ=0.000000D+00 E= 1.569672D-01
MO Center= 4.5D-01, -5.8D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.618469 1 C s 43 -10.896859 2 C s
131 10.561793 5 C px 274 -9.233846 12 H s
159 8.953697 6 C s 101 8.628411 4 C s
15 7.832640 1 C px 130 -7.869601 5 C s
133 -4.810987 5 C pz 132 -4.722332 5 C py
Vector 61 Occ=0.000000D+00 E= 1.579664D-01
MO Center= 1.7D-01, 6.5D-01, 3.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.252459 6 C s 43 45.274486 2 C s
72 -28.075820 3 C s 73 25.328143 3 C px
130 25.328279 5 C s 131 -23.565311 5 C px
44 16.938248 2 C px 103 -16.200452 4 C py
160 -16.223554 6 C px 264 -12.514694 11 H s
Vector 62 Occ=0.000000D+00 E= 1.639223D-01
MO Center= -9.6D-01, -8.3D-02, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.812576 1 C s 72 -5.537083 3 C s
43 3.371352 2 C s 46 -3.231667 2 C pz
130 -3.114978 5 C s 17 3.076809 1 C pz
162 -2.785711 6 C pz 15 2.616265 1 C px
161 -1.951807 6 C py 73 1.866381 3 C px
Vector 63 Occ=0.000000D+00 E= 1.663773D-01
MO Center= -5.5D-01, -2.8D-02, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.221701 6 C s 43 -6.342620 2 C s
74 3.465565 3 C py 132 3.428016 5 C py
44 -3.044024 2 C px 160 2.933561 6 C px
130 -2.427631 5 C s 72 2.223168 3 C s
68 1.828613 3 C s 126 -1.823405 5 C s
Vector 64 Occ=0.000000D+00 E= 1.691142D-01
MO Center= -5.5D-02, 1.6D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -5.378524 4 C pz 15 5.043508 1 C px
73 4.918356 3 C px 102 -4.454504 4 C px
133 3.824068 5 C pz 75 3.776944 3 C pz
131 3.476253 5 C px 160 -3.474133 6 C px
46 -3.162528 2 C pz 244 2.723937 9 H s
Vector 65 Occ=0.000000D+00 E= 1.818370D-01
MO Center= -2.6D-01, 2.5D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.304094 2 C py 74 -10.305517 3 C py
132 -8.215957 5 C py 161 7.734110 6 C py
103 7.237241 4 C py 72 -7.193033 3 C s
264 7.054282 11 H s 274 -6.045428 12 H s
159 5.642232 6 C s 254 -4.837761 10 H s
Vector 66 Occ=0.000000D+00 E= 1.854779D-01
MO Center= -6.9D-02, -2.4D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.368561 1 C s 130 -12.835775 5 C s
72 -11.541650 3 C s 161 -9.779819 6 C py
101 -9.553761 4 C s 45 8.769778 2 C py
132 8.259246 5 C py 159 6.737677 6 C s
73 5.592608 3 C px 160 5.302773 6 C px
Vector 67 Occ=0.000000D+00 E= 1.933439D-01
MO Center= 4.7D-01, -7.7D-02, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.775338 5 C s 16 14.576724 1 C py
72 -14.640113 3 C s 160 -13.134791 6 C px
44 10.351399 2 C px 131 -6.454138 5 C px
73 4.892134 3 C px 14 -4.405529 1 C s
133 3.526443 5 C pz 103 -3.423599 4 C py
Vector 68 Occ=0.000000D+00 E= 1.949421D-01
MO Center= -1.6D+00, -7.2D-03, 7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.909394 1 C s 101 -16.933953 4 C s
44 12.349864 2 C px 160 10.649426 6 C px
15 -8.572159 1 C px 159 8.250195 6 C s
244 -8.002338 9 H s 254 7.617421 10 H s
72 -7.329253 3 C s 284 7.341612 13 H s
Vector 69 Occ=0.000000D+00 E= 2.030389D-01
MO Center= 4.7D-01, -1.0D-02, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.934658 1 C s 72 -17.729200 3 C s
130 -15.040841 5 C s 101 -13.004507 4 C s
44 10.466071 2 C px 159 10.086126 6 C s
160 9.285520 6 C px 45 8.010428 2 C py
102 7.535622 4 C px 43 6.965055 2 C s
Vector 70 Occ=0.000000D+00 E= 2.254886D-01
MO Center= -1.1D+00, -5.7D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 75.885608 2 C s 159 -69.184405 6 C s
16 -35.035782 1 C py 103 -23.020404 4 C py
130 -20.405571 5 C s 72 16.802394 3 C s
161 -16.072232 6 C py 45 -15.446328 2 C py
160 15.072735 6 C px 73 13.069110 3 C px
Vector 71 Occ=0.000000D+00 E= 2.290341D-01
MO Center= -1.0D-01, -2.6D-02, 4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.094203 1 C s 101 50.888269 4 C s
72 -35.316652 3 C s 130 -34.129773 5 C s
159 -26.736726 6 C s 43 -23.101856 2 C s
15 15.040393 1 C px 102 -13.184789 4 C px
45 11.350537 2 C py 161 -10.660863 6 C py
Vector 72 Occ=0.000000D+00 E= 2.328277D-01
MO Center= -7.3D-01, -4.7D-02, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -4.388314 2 C pz 17 4.150887 1 C pz
133 3.829562 5 C pz 162 -3.742674 6 C pz
75 3.705884 3 C pz 104 -3.594526 4 C pz
130 2.967253 5 C s 159 2.301937 6 C s
160 -2.220637 6 C px 16 1.851071 1 C py
Vector 73 Occ=0.000000D+00 E= 2.453649D-01
MO Center= 8.0D-01, 1.3D-01, -3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.741066 1 C s 72 -39.967965 3 C s
101 -37.908799 4 C s 73 22.693803 3 C px
44 22.111183 2 C px 43 16.846700 2 C s
159 16.090057 6 C s 45 15.194637 2 C py
131 13.366674 5 C px 130 -13.189974 5 C s
Vector 74 Occ=0.000000D+00 E= 2.470267D-01
MO Center= -5.1D-01, -1.3D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 76.174832 5 C s 72 -67.202249 3 C s
160 -42.674019 6 C px 16 38.362728 1 C py
159 -36.698848 6 C s 44 36.372196 2 C px
131 -32.954632 5 C px 43 31.049609 2 C s
73 27.294825 3 C px 103 -15.446028 4 C py
Vector 75 Occ=0.000000D+00 E= 2.581786D-01
MO Center= 3.3D-01, 4.6D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 53.354032 4 C s 159 -33.190656 6 C s
43 -27.696703 2 C s 73 -16.708065 3 C px
131 -16.356950 5 C px 14 -10.880483 1 C s
44 -10.051009 2 C px 160 -8.494089 6 C px
132 -8.395994 5 C py 45 -7.668406 2 C py
Vector 76 Occ=0.000000D+00 E= 2.714384D-01
MO Center= 1.8D+00, 3.6D-02, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.482291 4 C s 159 -14.135281 6 C s
43 -13.141022 2 C s 14 10.601350 1 C s
130 -8.521282 5 C s 44 -7.483401 2 C px
102 -6.709724 4 C px 74 6.277520 3 C py
73 -5.626863 3 C px 132 -5.629857 5 C py
Vector 77 Occ=0.000000D+00 E= 2.860214D-01
MO Center= 1.4D+00, 1.7D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.695645 4 C s 14 35.830926 1 C s
159 -30.027085 6 C s 43 -28.747477 2 C s
130 -22.849756 5 C s 102 -18.752413 4 C px
15 14.285601 1 C px 74 12.591787 3 C py
132 -10.834186 5 C py 44 -10.047498 2 C px
Vector 78 Occ=0.000000D+00 E= 2.885867D-01
MO Center= 1.3D+00, -1.6D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.938774 3 C s 130 -55.018260 5 C s
16 -36.976171 1 C py 160 34.476110 6 C px
44 -27.885225 2 C px 45 -16.755257 2 C py
131 16.832566 5 C px 101 -16.492736 4 C s
73 -13.885946 3 C px 161 -12.899604 6 C py
Vector 79 Occ=0.000000D+00 E= 3.070849D-01
MO Center= 1.2D+00, 7.2D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.566993 4 C s 43 -14.646309 2 C s
14 -14.347802 1 C s 97 -10.688862 4 C s
160 -10.163766 6 C px 73 -9.932145 3 C px
130 9.780942 5 C s 131 -8.948478 5 C px
159 -8.144946 6 C s 132 -7.743676 5 C py
Vector 80 Occ=0.000000D+00 E= 3.103936D-01
MO Center= -1.6D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.775474 6 C s 43 -26.276213 2 C s
131 17.709386 5 C px 73 -11.385849 3 C px
130 -10.667305 5 C s 103 7.259657 4 C py
101 -6.923685 4 C s 16 6.744283 1 C py
264 6.716046 11 H s 14 6.485210 1 C s
Vector 81 Occ=0.000000D+00 E= 3.144481D-01
MO Center= -9.4D-01, 2.4D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.405251 1 C s 72 -24.141265 3 C s
130 -17.715565 5 C s 45 15.628675 2 C py
73 12.671842 3 C px 161 -12.345211 6 C py
101 -12.151609 4 C s 43 11.855451 2 C s
44 10.798085 2 C px 132 10.173523 5 C py
Vector 82 Occ=0.000000D+00 E= 3.249785D-01
MO Center= -4.7D-01, -5.7D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.036441 6 C py 130 8.862927 5 C s
45 -7.959184 2 C py 132 -7.933701 5 C py
74 7.187032 3 C py 284 6.858863 13 H s
15 -6.503319 1 C px 274 -6.488430 12 H s
254 6.272774 10 H s 264 -6.208872 11 H s
Vector 83 Occ=0.000000D+00 E= 3.318712D-01
MO Center= -3.2D-01, 2.2D-01, -5.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.258047 1 C s 101 34.116428 4 C s
130 -32.387510 5 C s 43 -24.632214 2 C s
15 17.096749 1 C px 44 -11.954841 2 C px
131 10.767646 5 C px 102 -10.333936 4 C px
45 8.761010 2 C py 244 8.698354 9 H s
Vector 84 Occ=0.000000D+00 E= 3.322711D-01
MO Center= -8.4D-01, -3.3D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.557232 3 C s 130 -41.390044 5 C s
159 37.486469 6 C s 160 30.622675 6 C px
44 -29.689374 2 C px 43 -28.873146 2 C s
73 -25.308887 3 C px 16 -24.257130 1 C py
131 23.899413 5 C px 103 14.174902 4 C py
Vector 85 Occ=0.000000D+00 E= 3.444352D-01
MO Center= 1.1D+00, 1.4D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.395270 6 C s 43 29.690424 2 C s
103 -15.024505 4 C py 131 -10.439059 5 C px
45 -10.222474 2 C py 161 -9.716256 6 C py
74 8.825245 3 C py 73 8.637018 3 C px
16 -7.846983 1 C py 132 6.968631 5 C py
Vector 86 Occ=0.000000D+00 E= 3.532554D-01
MO Center= 1.3D+00, 3.8D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.978650 1 C px 43 5.816786 2 C s
101 -5.044493 4 C s 73 3.911732 3 C px
244 3.648347 9 H s 191 2.917717 7 O pz
208 2.640457 8 Na s 161 -2.454935 6 C py
189 -2.406197 7 O px 243 2.390119 9 H s
Vector 87 Occ=0.000000D+00 E= 3.763980D-01
MO Center= 9.2D-01, 4.4D-02, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.011093 4 C s 14 29.908265 1 C s
159 -16.409927 6 C s 15 16.145369 1 C px
43 -15.936180 2 C s 72 -14.665624 3 C s
130 -13.666291 5 C s 188 -7.994218 7 O s
244 7.699898 9 H s 132 -6.280938 5 C py
Vector 88 Occ=0.000000D+00 E= 3.813346D-01
MO Center= 1.2D+00, 5.4D-02, -8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.227778 1 C s 72 -20.009367 3 C s
130 -13.543583 5 C s 15 12.298535 1 C px
73 11.157619 3 C px 101 9.903026 4 C s
131 6.703926 5 C px 44 6.062629 2 C px
45 6.066848 2 C py 161 -6.045529 6 C py
Vector 89 Occ=0.000000D+00 E= 3.837690D-01
MO Center= -7.7D-01, -2.1D-02, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.137780 6 C s 43 23.382461 2 C s
130 23.070160 5 C s 131 -19.799515 5 C px
72 -19.494448 3 C s 73 16.096319 3 C px
103 -14.223394 4 C py 160 -13.763139 6 C px
44 12.655580 2 C px 16 11.891487 1 C py
Vector 90 Occ=0.000000D+00 E= 4.128814D-01
MO Center= 9.0D-01, 4.4D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.296255 4 C s 14 14.462694 1 C s
159 -11.498401 6 C s 43 -9.057822 2 C s
188 -7.906682 7 O s 72 -5.777750 3 C s
161 -5.035509 6 C py 131 -4.529358 5 C px
130 -4.287447 5 C s 45 4.093637 2 C py
Vector 91 Occ=0.000000D+00 E= 4.158281D-01
MO Center= -2.2D-01, -2.4D-04, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.349473 2 C s 159 -10.809599 6 C s
45 -8.833482 2 C py 161 -8.061855 6 C py
126 5.009144 5 C s 103 -4.777437 4 C py
68 -4.691763 3 C s 254 4.678973 10 H s
284 -4.099012 13 H s 72 3.487233 3 C s
Vector 92 Occ=0.000000D+00 E= 4.448817D-01
MO Center= -9.7D-01, -4.0D-02, 5.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.223432 4 C s 159 -6.809306 6 C s
10 5.824921 1 C s 43 -5.660369 2 C s
14 5.010436 1 C s 72 -4.618357 3 C s
39 4.037013 2 C s 155 3.849467 6 C s
15 3.093938 1 C px 126 2.810535 5 C s
Vector 93 Occ=0.000000D+00 E= 4.466619D-01
MO Center= 1.7D+00, 6.3D-02, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.503823 5 C s 72 29.432585 3 C s
16 -15.836060 1 C py 44 -14.989046 2 C px
160 14.850706 6 C px 73 -14.017664 3 C px
131 13.642107 5 C px 43 -11.243357 2 C s
159 9.016766 6 C s 45 -8.454003 2 C py
Vector 94 Occ=0.000000D+00 E= 4.532719D-01
MO Center= -2.0D-01, 1.7D-02, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.213973 4 C s 14 31.839732 1 C s
102 -15.627647 4 C px 159 -14.762662 6 C s
72 -14.312370 3 C s 43 -13.692024 2 C s
130 -11.173362 5 C s 15 10.887432 1 C px
45 9.252361 2 C py 161 -8.624398 6 C py
Vector 95 Occ=0.000000D+00 E= 4.779736D-01
MO Center= 5.9D-01, 2.3D-02, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.543595 1 C s 101 11.766233 4 C s
102 -9.106308 4 C px 130 -7.028338 5 C s
43 -6.422354 2 C s 159 -6.438404 6 C s
72 -5.601283 3 C s 68 -4.846895 3 C s
126 -4.590957 5 C s 161 -3.469993 6 C py
Vector 96 Occ=0.000000D+00 E= 4.829252D-01
MO Center= -7.5D-01, -3.1D-02, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.446087 3 C s 130 -8.972252 5 C s
43 6.851664 2 C s 159 -5.685290 6 C s
16 -5.606116 1 C py 39 -5.131294 2 C s
155 5.142518 6 C s 126 5.088608 5 C s
68 -4.977858 3 C s 160 4.182680 6 C px
Vector 97 Occ=0.000000D+00 E= 5.189643D-01
MO Center= -4.2D-02, 1.2D-02, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.803198 1 C s 97 9.934050 4 C s
130 -9.545414 5 C s 131 6.985227 5 C px
72 -6.583784 3 C s 73 5.951136 3 C px
160 5.808651 6 C px 188 -5.180609 7 O s
10 -4.503038 1 C s 244 -4.235921 9 H s
center of mass
--------------
x = 0.50572140 y = 0.01287115 z = -0.15465452
moments of inertia (a.u.)
------------------
719.409609612242 -37.930423857159 695.594139250523
-37.930423857159 1764.886635830910 24.451396477050
695.594139250523 24.451396477050 1674.898310200143
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.867169 -8.801612 -8.801612 20.470393
1 0 1 0 0.016402 -0.179120 -0.179120 0.374642
1 0 0 1 -2.824639 0.631367 0.631367 -4.087373
2 2 0 0 -16.719512 -364.535206 -364.535206 712.350901
2 1 1 0 0.105390 -9.364390 -9.364390 18.834171
2 1 0 1 -17.084281 169.000425 169.000425 -355.085130
2 0 2 0 -34.052180 -111.926129 -111.926129 189.800078
2 0 1 1 -0.402624 6.160938 6.160938 -12.724500
2 0 0 2 -25.559762 -114.062054 -114.062054 202.564346
Line search:
step= 1.00 grad=-1.4D-04 hess= 4.3D-05 energy= -469.302182 mode=downhill
new step= 1.61 predicted energy= -469.302198
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.17917063 -0.11360216 0.91185741
2 C 6.0000 -1.56563092 1.12091774 0.70790648
3 C 6.0000 -0.23978848 1.20341901 0.30548140
4 C 6.0000 0.54118519 0.04335854 0.08613785
5 C 6.0000 -0.10248634 -1.19889896 0.30309252
6 C 6.0000 -1.42890142 -1.26971894 0.70574218
7 O 8.0000 1.79739503 0.11477120 -0.29866853
8 Na 11.0000 2.99685269 0.07830782 -1.92860062
9 H 1.0000 -3.21117726 -0.17289300 1.22831876
10 H 1.0000 -2.12709079 2.03373164 0.86747650
11 H 1.0000 0.23320831 2.16801300 0.16660646
12 H 1.0000 0.47762822 -2.10337263 0.16368807
13 H 1.0000 -1.88219926 -2.24099844 0.86386034
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 336.1098090465
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
20.7608196450 0.3342691933 -4.1435980986
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.89350E-07
Largest S eigenvalue : 8.64431E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.89D-07 8.64D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 22725.9
Time prior to 1st pass: 22726.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3021650243 -8.05D+02 1.60D-04 1.86D-04 22790.6
d= 0,ls=0.0,diis 2 -469.3021948457 -2.98D-05 3.15D-05 1.68D-05 22855.3
d= 0,ls=0.0,diis 3 -469.3021913528 3.49D-06 1.88D-05 4.88D-05 22920.0
d= 0,ls=0.0,diis 4 -469.3021968089 -5.46D-06 3.51D-06 9.61D-07 22984.6
d= 0,ls=0.0,diis 5 -469.3021969157 -1.07D-07 9.39D-07 4.39D-08 23049.3
Total DFT energy = -469.302196915678
One electron energy = -1312.856078420765
Coulomb energy = 565.062141319843
Exchange-Corr. energy = -57.618068861241
Nuclear repulsion energy = 336.109809046485
Numeric. integr. density = 59.999994713401
Total iterative time = 323.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.248396D+00
MO Center= 3.0D+00, 7.8D-02, -1.9D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658606 8 Na s 207 0.455432 8 Na s
205 -0.276348 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.185481D+00
MO Center= 3.0D+00, 7.8D-02, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.479431 8 Na px 215 0.410735 8 Na pz
210 0.357955 8 Na px 212 0.306746 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.185191D+00
MO Center= 3.0D+00, 7.8D-02, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631497 8 Na py 211 0.471469 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182726D+00
MO Center= 3.0D+00, 7.8D-02, -1.9D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.478520 8 Na pz 213 -0.410612 8 Na px
212 0.358578 8 Na pz 210 -0.307628 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.365453D-01
MO Center= 1.4D+00, 9.1D-02, -2.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.472994 7 O s 184 0.373405 7 O s
93 0.193561 4 C s 176 -0.163437 7 O s
97 0.159166 4 C s
Vector 14 Occ=2.000000D+00 E=-7.983506D-01
MO Center= -1.0D+00, -4.9D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235183 2 C s 151 0.235647 6 C s
6 0.232945 1 C s 64 0.179135 3 C s
122 0.179744 5 C s
Vector 15 Occ=2.000000D+00 E=-7.019015D-01
MO Center= -8.4D-01, -3.7D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255257 2 C s 151 -0.254702 6 C s
64 0.246223 3 C s 122 -0.246261 5 C s
Vector 16 Occ=2.000000D+00 E=-6.762668D-01
MO Center= -8.0D-01, -3.5D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291641 1 C s 93 -0.232070 4 C s
64 -0.188077 3 C s 122 -0.187929 5 C s
180 0.163953 7 O s
Vector 17 Occ=2.000000D+00 E=-5.627085D-01
MO Center= -7.3D-01, -3.2D-02, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206535 2 C s 151 -0.206237 6 C s
64 -0.202750 3 C s 122 0.203184 5 C s
Vector 18 Occ=2.000000D+00 E=-5.422528D-01
MO Center= -7.9D-01, -3.5D-02, 4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.244892 4 C s 6 0.215923 1 C s
Vector 19 Occ=2.000000D+00 E=-4.680613D-01
MO Center= -1.0D+00, -5.2D-02, 5.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.156113 1 C px
Vector 20 Occ=2.000000D+00 E=-4.163280D-01
MO Center= -4.4D-01, 1.3D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.144161 4 C s 181 -0.138171 7 O px
Vector 21 Occ=2.000000D+00 E=-4.161387D-01
MO Center= -5.7D-01, -1.6D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.160653 6 C px 95 0.154934 4 C py
Vector 22 Occ=2.000000D+00 E=-3.791368D-01
MO Center= 5.8D-02, 1.1D-02, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.212643 7 O px 94 0.202884 4 C px
185 -0.187260 7 O px
Vector 23 Occ=2.000000D+00 E=-3.774641D-01
MO Center= -8.9D-01, -3.8D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156145 6 C py
Vector 24 Occ=2.000000D+00 E=-3.479762D-01
MO Center= 2.2D-01, 2.3D-02, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208191 4 C pz 183 0.181554 7 O pz
187 0.166436 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.200166D-01
MO Center= -1.1D+00, -4.5D-02, 5.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173288 1 C px 152 -0.153963 6 C px
36 -0.152888 2 C px 65 0.150909 3 C px
123 0.150407 5 C px
Vector 26 Occ=2.000000D+00 E=-3.088172D-01
MO Center= -6.6D-01, -2.0D-02, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180191 1 C py 37 -0.153992 2 C py
Vector 27 Occ=2.000000D+00 E=-2.807132D-01
MO Center= -3.4D-01, -9.8D-03, 3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.227430 7 O pz 187 0.214936 7 O pz
9 -0.181895 1 C pz 179 0.157274 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.135656D-01
MO Center= 1.0D+00, 6.8D-02, -6.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.351650 7 O py 182 0.343571 7 O py
178 0.240954 7 O py 99 -0.212961 4 C py
Vector 29 Occ=2.000000D+00 E=-2.130271D-01
MO Center= -4.7D-01, -1.5D-02, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.181731 3 C pz 125 -0.182200 5 C pz
38 0.171834 2 C pz 154 -0.170976 6 C pz
186 0.160581 7 O py 182 0.156673 7 O py
Vector 30 Occ=2.000000D+00 E=-1.620636D-01
MO Center= -9.7D-02, 5.5D-03, 2.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225528 7 O pz 187 0.226257 7 O pz
9 0.193847 1 C pz 13 0.187439 1 C pz
101 0.169401 4 C s 179 0.156199 7 O pz
67 -0.155120 3 C pz 125 -0.154823 5 C pz
71 -0.150418 3 C pz 129 -0.150332 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.955236D-02
MO Center= 3.6D+00, 6.4D-02, -2.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.976464 8 Na s 101 -0.486018 4 C s
14 -0.391589 1 C s 209 0.311008 8 Na s
43 0.239718 2 C s 159 0.229945 6 C s
207 -0.203631 8 Na s 188 -0.200383 7 O s
102 0.189748 4 C px 72 0.165519 3 C s
Vector 32 Occ=0.000000D+00 E=-1.016062D-02
MO Center= 3.3D+00, 4.2D-02, -2.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.296096 2 C s 159 -1.280750 6 C s
72 1.097772 3 C s 130 -0.995966 5 C s
264 -0.839818 11 H s 274 0.842666 12 H s
16 -0.814389 1 C py 74 0.782026 3 C py
45 -0.770692 2 C py 103 -0.743634 4 C py
Vector 33 Occ=0.000000D+00 E=-7.712331D-03
MO Center= 3.1D+00, 6.5D-02, -2.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.415400 1 C s 102 -0.659532 4 C px
72 -0.655342 3 C s 130 -0.656760 5 C s
101 0.493955 4 C s 73 0.378554 3 C px
131 0.362149 5 C px 222 0.344063 8 Na px
226 0.344346 8 Na px 45 0.316438 2 C py
Vector 34 Occ=0.000000D+00 E=-1.410794D-03
MO Center= 5.5D+00, 3.1D-02, -4.9D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.603571 1 C s 102 -1.061387 4 C px
209 0.979062 8 Na s 225 -0.939685 8 Na s
72 -0.780238 3 C s 208 0.673381 8 Na s
130 -0.649433 5 C s 228 0.605553 8 Na pz
226 -0.568217 8 Na px 161 -0.509432 6 C py
Vector 35 Occ=0.000000D+00 E= 5.932767D-03
MO Center= 9.4D-01, 1.1D-01, 2.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.068488 1 C s 102 -1.269212 4 C px
72 -1.209273 3 C s 130 -1.192352 5 C s
225 1.142912 8 Na s 159 -0.801673 6 C s
101 0.779492 4 C s 15 0.761646 1 C px
73 0.647533 3 C px 43 -0.639588 2 C s
Vector 36 Occ=0.000000D+00 E= 1.689025D-02
MO Center= 2.7D+00, 7.5D-02, -1.8D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.771943 3 C s 130 -1.779449 5 C s
227 -1.634059 8 Na py 223 1.329777 8 Na py
43 -1.073921 2 C s 73 -0.931187 3 C px
159 0.929230 6 C s 44 -0.860507 2 C px
131 0.859659 5 C px 160 0.821746 6 C px
Vector 37 Occ=0.000000D+00 E= 1.802260D-02
MO Center= 3.0D+00, 7.0D-02, -1.7D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.466940 8 Na px 222 1.424964 8 Na px
14 0.816224 1 C s 228 -0.719907 8 Na pz
72 -0.547605 3 C s 73 0.518874 3 C px
244 0.455835 9 H s 97 0.436073 4 C s
15 0.379895 1 C px 131 0.380046 5 C px
Vector 38 Occ=0.000000D+00 E= 2.351950D-02
MO Center= 1.3D+00, 4.4D-02, -1.3D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.278889 1 C s 102 -2.463665 4 C px
130 -2.011910 5 C s 72 -1.929501 3 C s
224 1.809419 8 Na pz 45 1.460010 2 C py
161 -1.362438 6 C py 228 -1.306185 8 Na pz
73 1.179104 3 C px 244 -1.172665 9 H s
Vector 39 Occ=0.000000D+00 E= 2.835692D-02
MO Center= -6.3D-01, -3.2D-02, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.615738 6 C s 133 0.579515 5 C pz
75 -0.550568 3 C pz 162 -0.530369 6 C pz
46 0.502911 2 C pz 264 0.480446 11 H s
223 -0.465914 8 Na py 43 -0.454708 2 C s
274 -0.433277 12 H s 44 0.368656 2 C px
Vector 40 Occ=0.000000D+00 E= 3.450917D-02
MO Center= -4.1D-01, -3.4D-01, 5.2D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.680301 6 C s 284 -3.571376 13 H s
130 3.094523 5 C s 254 3.017359 10 H s
72 -2.975802 3 C s 43 -2.925939 2 C s
264 2.927177 11 H s 274 -2.936760 12 H s
44 2.678948 2 C px 16 2.578559 1 C py
Vector 41 Occ=0.000000D+00 E= 3.564918D-02
MO Center= 2.6D-01, 1.9D-01, -4.3D-01, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.096793 2 C s 101 -4.096670 4 C s
244 -3.714483 9 H s 159 2.992973 6 C s
15 -2.785552 1 C px 254 -2.241731 10 H s
132 1.921040 5 C py 284 -1.395226 13 H s
274 1.371435 12 H s 74 -1.363053 3 C py
Vector 42 Occ=0.000000D+00 E= 4.669217D-02
MO Center= -1.6D-01, 4.3D-02, 1.2D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.889531 4 C s 14 5.929011 1 C s
15 5.588127 1 C px 274 -5.151091 12 H s
264 -4.917613 11 H s 244 4.648880 9 H s
43 -4.220844 2 C s 159 -4.241546 6 C s
132 -3.783698 5 C py 74 3.685561 3 C py
Vector 43 Occ=0.000000D+00 E= 4.872101D-02
MO Center= -5.6D-01, -2.8D-02, 5.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.304691 1 C s 102 -1.881765 4 C px
104 1.556177 4 C pz 72 -1.244642 3 C s
131 1.137107 5 C px 15 1.130645 1 C px
73 1.091877 3 C px 130 -1.056098 5 C s
274 -1.052895 12 H s 45 0.883616 2 C py
Vector 44 Occ=0.000000D+00 E= 5.779049D-02
MO Center= -5.0D-01, -2.8D-03, 3.7D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.646354 2 C s 159 -10.653468 6 C s
274 7.559186 12 H s 264 -7.420257 11 H s
131 -7.124696 5 C px 73 6.740635 3 C px
284 -5.691737 13 H s 103 -5.495708 4 C py
254 5.257614 10 H s 44 5.114878 2 C px
Vector 45 Occ=0.000000D+00 E= 6.284374D-02
MO Center= 1.7D+00, 1.2D-01, -1.5D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.278502 9 H s 254 -3.751004 10 H s
15 3.520623 1 C px 284 -3.226109 13 H s
14 2.927266 1 C s 102 -2.886190 4 C px
45 2.713180 2 C py 209 2.640996 8 Na s
72 -2.515252 3 C s 130 -2.464300 5 C s
Vector 46 Occ=0.000000D+00 E= 7.712456D-02
MO Center= 2.8D-01, -2.7D-01, -8.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 4.107482 12 H s 284 -4.095673 13 H s
254 -3.927368 10 H s 244 3.757491 9 H s
264 3.393320 11 H s 159 3.269986 6 C s
101 -3.087310 4 C s 209 -2.990596 8 Na s
132 2.886776 5 C py 130 -2.841259 5 C s
Vector 47 Occ=0.000000D+00 E= 7.830444D-02
MO Center= 3.0D+00, 2.3D-01, -2.1D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.569725 8 Na py 43 2.546942 2 C s
264 2.022977 11 H s 72 -1.786465 3 C s
254 -1.526827 10 H s 74 -1.511856 3 C py
220 1.486734 8 Na py 101 -1.370235 4 C s
227 1.269093 8 Na py 244 1.158351 9 H s
Vector 48 Occ=0.000000D+00 E= 7.993579D-02
MO Center= 2.9D+00, 6.9D-02, -1.7D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.649438 9 H s 14 2.396675 1 C s
254 -2.226371 10 H s 284 -2.215500 13 H s
15 2.196609 1 C px 130 -2.070126 5 C s
222 -2.055904 8 Na px 72 -2.032191 3 C s
101 1.811265 4 C s 264 1.671357 11 H s
Vector 49 Occ=0.000000D+00 E= 9.188758D-02
MO Center= 6.8D-01, 1.2D-02, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.885121 1 C s 72 -8.229923 3 C s
130 -7.230248 5 C s 102 -7.041514 4 C px
45 4.078216 2 C py 73 3.574616 3 C px
161 -3.500917 6 C py 15 3.180387 1 C px
104 3.172956 4 C pz 131 3.180580 5 C px
Vector 50 Occ=0.000000D+00 E= 9.786963D-02
MO Center= 3.5D-01, -8.8D-03, -8.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.663463 4 C s 14 7.071638 1 C s
159 -3.660013 6 C s 43 -3.394107 2 C s
130 -3.146273 5 C s 15 2.736049 1 C px
72 -2.431118 3 C s 284 -2.368881 13 H s
254 -2.259034 10 H s 161 -2.102717 6 C py
Vector 51 Occ=0.000000D+00 E= 1.040714D-01
MO Center= 1.4D+00, 1.6D-02, -1.7D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.200916 4 C s 159 -3.935540 6 C s
209 3.767838 8 Na s 43 -2.909158 2 C s
102 -2.071079 4 C px 188 1.990181 7 O s
222 -1.859249 8 Na px 264 -1.787041 11 H s
274 -1.665944 12 H s 224 1.636618 8 Na pz
Vector 52 Occ=0.000000D+00 E= 1.078112D-01
MO Center= -3.6D-01, 5.8D-04, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.911688 2 C s 159 -3.638294 6 C s
130 -3.425358 5 C s 72 3.049713 3 C s
16 -2.669708 1 C py 161 -1.884590 6 C py
45 -1.851701 2 C py 132 1.613695 5 C py
160 1.561604 6 C px 103 -1.526980 4 C py
Vector 53 Occ=0.000000D+00 E= 1.175966D-01
MO Center= 1.6D-01, -1.2D-03, 6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.731724 1 C s 101 11.989435 4 C s
72 -9.262553 3 C s 130 -8.922881 5 C s
102 -8.779206 4 C px 15 5.359282 1 C px
159 -5.243342 6 C s 43 -4.911407 2 C s
45 4.900207 2 C py 161 -4.510475 6 C py
Vector 54 Occ=0.000000D+00 E= 1.299501D-01
MO Center= -1.1D+00, 4.9D-02, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.247791 6 C s 43 -4.672334 2 C s
103 3.922065 4 C py 160 3.664976 6 C px
72 3.482857 3 C s 44 -3.365865 2 C px
101 -2.735064 4 C s 284 2.695075 13 H s
254 -2.151396 10 H s 161 1.991548 6 C py
Vector 55 Occ=0.000000D+00 E= 1.371201D-01
MO Center= -1.5D+00, -1.5D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.265465 4 C s 43 -20.093472 2 C s
159 -19.892615 6 C s 15 9.780083 1 C px
244 8.385487 9 H s 132 -8.184962 5 C py
14 7.260774 1 C s 74 7.269581 3 C py
73 -6.827710 3 C px 131 -5.878063 5 C px
Vector 56 Occ=0.000000D+00 E= 1.454753D-01
MO Center= -2.3D-01, 1.7D-02, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.977816 5 C s 72 -15.931259 3 C s
160 -10.042787 6 C px 44 9.775254 2 C px
16 9.515147 1 C py 162 4.640271 6 C pz
46 -4.318615 2 C pz 131 -4.286538 5 C px
132 -4.267673 5 C py 73 4.165665 3 C px
Vector 57 Occ=0.000000D+00 E= 1.471691D-01
MO Center= -1.2D+00, -3.9D-01, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 7.552919 13 H s 161 7.355438 6 C py
254 -6.660801 10 H s 44 -6.243754 2 C px
45 5.714525 2 C py 160 5.295762 6 C px
16 -4.587623 1 C py 72 3.993077 3 C s
130 -3.601663 5 C s 264 -2.590547 11 H s
Vector 58 Occ=0.000000D+00 E= 1.485926D-01
MO Center= -1.7D+00, 1.9D-01, 4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.665116 1 C px 244 6.030253 9 H s
254 4.233751 10 H s 45 -3.029671 2 C py
159 -2.899666 6 C s 132 -2.741660 5 C py
73 2.715293 3 C px 74 2.681297 3 C py
17 -2.524310 1 C pz 284 2.519885 13 H s
Vector 59 Occ=0.000000D+00 E= 1.529212D-01
MO Center= -7.0D-01, -1.3D-01, -1.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.837849 1 C s 101 20.234810 4 C s
130 -16.906750 5 C s 72 -14.274804 3 C s
43 -11.715257 2 C s 15 10.860345 1 C px
102 -8.533299 4 C px 45 8.030689 2 C py
161 -6.811209 6 C py 244 6.225074 9 H s
Vector 60 Occ=0.000000D+00 E= 1.571535D-01
MO Center= 4.3D-01, -7.8D-01, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.963743 2 C s 14 12.856739 1 C s
131 12.101107 5 C px 159 11.783365 6 C s
274 -9.936855 12 H s 130 -9.835919 5 C s
101 8.785632 4 C s 15 8.019383 1 C px
44 -5.417027 2 C px 133 -5.182986 5 C pz
Vector 61 Occ=0.000000D+00 E= 1.579366D-01
MO Center= 1.5D-01, 8.4D-01, 4.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -45.692280 6 C s 43 44.461210 2 C s
72 -28.312759 3 C s 73 25.088090 3 C px
130 25.023152 5 C s 131 -22.639630 5 C px
44 16.561296 2 C px 160 -15.911171 6 C px
103 -15.601423 4 C py 264 -12.765804 11 H s
Vector 62 Occ=0.000000D+00 E= 1.637250D-01
MO Center= -9.3D-01, -8.6D-02, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.292258 1 C s 72 -5.315900 3 C s
43 3.505621 2 C s 46 -3.132329 2 C pz
17 3.066500 1 C pz 130 -2.797571 5 C s
162 -2.688758 6 C pz 15 2.403023 1 C px
161 -1.853642 6 C py 73 1.732994 3 C px
Vector 63 Occ=0.000000D+00 E= 1.665602D-01
MO Center= -5.6D-01, -2.5D-02, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.941779 6 C s 43 -6.013585 2 C s
74 3.466372 3 C py 132 3.418045 5 C py
44 -2.892449 2 C px 160 2.802800 6 C px
130 -2.225226 5 C s 72 2.001098 3 C s
68 1.834651 3 C s 126 -1.827286 5 C s
Vector 64 Occ=0.000000D+00 E= 1.692125D-01
MO Center= -9.5D-02, 1.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -5.371787 4 C pz 15 5.050297 1 C px
73 4.907527 3 C px 102 -4.430324 4 C px
133 3.865743 5 C pz 75 3.830190 3 C pz
131 3.434598 5 C px 160 -3.437555 6 C px
46 -3.285297 2 C pz 244 2.703932 9 H s
Vector 65 Occ=0.000000D+00 E= 1.817886D-01
MO Center= -2.6D-01, 2.6D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.350817 2 C py 74 -10.342446 3 C py
132 -8.191437 5 C py 161 7.737775 6 C py
103 7.305196 4 C py 72 -7.091404 3 C s
264 7.092155 11 H s 274 -6.054454 12 H s
159 5.840533 6 C s 43 -4.909138 2 C s
Vector 66 Occ=0.000000D+00 E= 1.856038D-01
MO Center= -7.3D-02, -2.5D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.642104 1 C s 130 -12.950272 5 C s
72 -11.649009 3 C s 101 -9.737516 4 C s
161 -9.767111 6 C py 45 8.788203 2 C py
132 8.339842 5 C py 159 6.941028 6 C s
73 5.609152 3 C px 160 5.479142 6 C px
Vector 67 Occ=0.000000D+00 E= 1.931698D-01
MO Center= 4.9D-01, -8.3D-02, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.366972 5 C s 72 -14.342947 3 C s
16 14.195787 1 C py 160 -12.749244 6 C px
44 10.095393 2 C px 131 -6.166874 5 C px
73 4.718305 3 C px 14 -4.293046 1 C s
133 3.493155 5 C pz 74 3.258264 3 C py
Vector 68 Occ=0.000000D+00 E= 1.950285D-01
MO Center= -1.6D+00, -7.8D-03, 7.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.944610 1 C s 101 -16.817085 4 C s
44 12.347305 2 C px 160 10.699882 6 C px
15 -8.575449 1 C px 159 8.352142 6 C s
244 -8.016963 9 H s 254 7.645334 10 H s
284 7.389771 13 H s 72 -7.298001 3 C s
Vector 69 Occ=0.000000D+00 E= 2.034511D-01
MO Center= 4.9D-01, -9.7D-03, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.511666 1 C s 72 -17.462607 3 C s
130 -14.935091 5 C s 101 -12.821422 4 C s
44 10.243215 2 C px 159 10.091096 6 C s
160 9.127112 6 C px 45 7.890224 2 C py
102 7.607776 4 C px 104 -6.999027 4 C pz
Vector 70 Occ=0.000000D+00 E= 2.255669D-01
MO Center= -1.1D+00, -5.7D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 75.782891 2 C s 159 -68.919566 6 C s
16 -35.328846 1 C py 103 -22.808016 4 C py
130 -21.131194 5 C s 72 16.848433 3 C s
161 -16.229111 6 C py 160 15.540361 6 C px
45 -15.374810 2 C py 73 13.040686 3 C px
Vector 71 Occ=0.000000D+00 E= 2.289708D-01
MO Center= -8.1D-02, -2.6D-02, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.104984 1 C s 101 50.170094 4 C s
72 -35.555921 3 C s 130 -34.067994 5 C s
159 -25.923905 6 C s 43 -23.121849 2 C s
15 14.953054 1 C px 102 -13.169265 4 C px
45 11.557597 2 C py 161 -10.504377 6 C py
Vector 72 Occ=0.000000D+00 E= 2.328956D-01
MO Center= -7.3D-01, -4.9D-02, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.497442 1 C s 130 -4.393400 5 C s
17 -4.301427 1 C pz 46 4.315660 2 C pz
133 -3.915834 5 C pz 104 3.840571 4 C pz
75 -3.804130 3 C pz 162 3.669898 6 C pz
159 -3.109357 6 C s 101 2.901796 4 C s
Vector 73 Occ=0.000000D+00 E= 2.453040D-01
MO Center= 8.0D-01, 1.6D-01, -3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.016359 1 C s 72 -43.655454 3 C s
101 -38.270165 4 C s 44 24.128698 2 C px
73 24.219406 3 C px 43 18.802993 2 C s
45 15.771466 2 C py 159 14.622080 6 C s
131 11.760311 5 C px 16 11.139843 1 C py
Vector 74 Occ=0.000000D+00 E= 2.466567D-01
MO Center= -4.8D-01, -1.6D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 76.816453 5 C s 72 -64.905055 3 C s
160 -42.573889 6 C px 159 -38.378728 6 C s
16 36.993747 1 C py 44 34.579557 2 C px
131 -33.347621 5 C px 43 30.767356 2 C s
73 25.604804 3 C px 103 -15.024190 4 C py
Vector 75 Occ=0.000000D+00 E= 2.582185D-01
MO Center= 3.0D-01, 4.6D-02, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 52.792018 4 C s 159 -33.059567 6 C s
43 -27.256867 2 C s 73 -16.322281 3 C px
131 -16.156619 5 C px 14 -10.170701 1 C s
44 -9.782087 2 C px 132 -8.261858 5 C py
160 -8.276373 6 C px 45 -7.509081 2 C py
Vector 76 Occ=0.000000D+00 E= 2.710868D-01
MO Center= 1.8D+00, 3.5D-02, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.643206 4 C s 159 -14.754139 6 C s
43 -13.665638 2 C s 14 10.532092 1 C s
130 -8.743922 5 C s 44 -7.767985 2 C px
102 -6.945790 4 C px 74 6.425339 3 C py
132 -5.892040 5 C py 73 -5.803039 3 C px
Vector 77 Occ=0.000000D+00 E= 2.855918D-01
MO Center= 1.4D+00, 1.3D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.679295 4 C s 14 36.678147 1 C s
159 -30.030870 6 C s 43 -28.734611 2 C s
130 -19.586628 5 C s 102 -19.012179 4 C px
15 14.246552 1 C px 74 11.968436 3 C py
72 -11.717155 3 C s 132 -11.453172 5 C py
Vector 78 Occ=0.000000D+00 E= 2.891420D-01
MO Center= 1.2D+00, -1.2D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 58.200970 3 C s 130 -57.412662 5 C s
16 -37.511504 1 C py 160 34.509413 6 C px
44 -28.654899 2 C px 45 -16.690121 2 C py
131 16.763038 5 C px 73 -13.715399 3 C px
161 -13.393444 6 C py 101 -12.550691 4 C s
Vector 79 Occ=0.000000D+00 E= 3.075834D-01
MO Center= 1.2D+00, 7.3D-02, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.087063 4 C s 43 -15.915063 2 C s
14 -13.924283 1 C s 97 -10.651066 4 C s
160 -10.431342 6 C px 73 -10.236911 3 C px
130 9.591274 5 C s 131 -8.767032 5 C px
159 -8.452945 6 C s 132 -8.305265 5 C py
Vector 80 Occ=0.000000D+00 E= 3.106577D-01
MO Center= -1.5D-01, -1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.658262 6 C s 43 -25.419241 2 C s
131 17.968689 5 C px 130 -11.786406 5 C s
73 -10.839082 3 C px 14 7.670072 1 C s
101 -7.555129 4 C s 103 6.939528 4 C py
74 -6.588651 3 C py 264 6.619089 11 H s
Vector 81 Occ=0.000000D+00 E= 3.143604D-01
MO Center= -9.4D-01, 3.5D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.723075 1 C s 72 -24.706847 3 C s
130 -17.346666 5 C s 45 15.713903 2 C py
73 12.987483 3 C px 161 -12.179241 6 C py
43 12.110597 2 C s 101 -11.690992 4 C s
44 10.955896 2 C px 132 9.939582 5 C py
Vector 82 Occ=0.000000D+00 E= 3.250697D-01
MO Center= -4.9D-01, -4.7D-02, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.283110 6 C py 130 9.502118 5 C s
45 -8.246856 2 C py 132 -8.137703 5 C py
74 7.435087 3 C py 284 6.942061 13 H s
15 -6.553031 1 C px 274 -6.511057 12 H s
254 6.401733 10 H s 264 -6.337339 11 H s
Vector 83 Occ=0.000000D+00 E= 3.320057D-01
MO Center= -2.6D-01, 1.2D-01, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.454607 1 C s 101 35.084453 4 C s
130 -27.549943 5 C s 43 -21.329739 2 C s
15 17.374551 1 C px 102 -10.390434 4 C px
159 -9.245409 6 C s 244 8.943490 9 H s
44 -8.708397 2 C px 45 8.614809 2 C py
Vector 84 Occ=0.000000D+00 E= 3.324460D-01
MO Center= -8.5D-01, -2.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.414577 3 C s 130 -45.160265 5 C s
159 36.842096 6 C s 43 -31.270165 2 C s
160 31.202560 6 C px 44 -30.534053 2 C px
73 -25.359766 3 C px 16 -24.660168 1 C py
131 24.738617 5 C px 103 13.941473 4 C py
Vector 85 Occ=0.000000D+00 E= 3.442971D-01
MO Center= 1.1D+00, 1.4D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.787314 6 C s 43 29.989479 2 C s
103 -15.027613 4 C py 131 -10.812338 5 C px
45 -10.028244 2 C py 161 -9.644063 6 C py
73 9.002086 3 C px 74 8.851511 3 C py
16 -7.395294 1 C py 132 6.950170 5 C py
Vector 86 Occ=0.000000D+00 E= 3.535305D-01
MO Center= 1.4D+00, 3.6D-02, 8.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.048440 2 C s 101 -5.616079 4 C s
15 5.445406 1 C px 73 3.650204 3 C px
244 3.383022 9 H s 191 2.958017 7 O pz
208 2.543343 8 Na s 189 -2.497569 7 O px
243 2.271412 9 H s 161 -2.161888 6 C py
Vector 87 Occ=0.000000D+00 E= 3.763755D-01
MO Center= 9.7D-01, 4.6D-02, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.699432 4 C s 14 29.290126 1 C s
159 -16.294151 6 C s 15 15.902409 1 C px
43 -15.725927 2 C s 72 -14.426507 3 C s
130 -13.459612 5 C s 188 -7.935080 7 O s
244 7.592326 9 H s 45 6.177109 2 C py
Vector 88 Occ=0.000000D+00 E= 3.814289D-01
MO Center= 1.2D+00, 5.1D-02, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.963875 1 C s 72 -20.601020 3 C s
130 -13.743443 5 C s 15 12.725932 1 C px
73 11.365965 3 C px 101 10.527984 4 C s
131 6.600011 5 C px 45 6.253198 2 C py
159 -6.260793 6 C s 161 -6.221812 6 C py
Vector 89 Occ=0.000000D+00 E= 3.840175D-01
MO Center= -7.7D-01, -2.1D-02, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.116581 6 C s 43 23.513372 2 C s
130 23.511194 5 C s 131 -19.761703 5 C px
72 -19.439768 3 C s 73 15.821741 3 C px
103 -14.000283 4 C py 160 -13.697816 6 C px
44 12.531533 2 C px 16 11.743150 1 C py
Vector 90 Occ=0.000000D+00 E= 4.126031D-01
MO Center= 9.0D-01, 4.2D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.545634 4 C s 14 13.825111 1 C s
159 -11.190757 6 C s 43 -8.671175 2 C s
188 -7.814064 7 O s 72 -5.465904 3 C s
161 -4.948251 6 C py 131 -4.563800 5 C px
130 -4.098864 5 C s 45 3.948207 2 C py
Vector 91 Occ=0.000000D+00 E= 4.157647D-01
MO Center= -2.3D-01, -1.6D-03, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.421818 2 C s 159 -10.769243 6 C s
45 -8.896425 2 C py 161 -8.047777 6 C py
126 4.977626 5 C s 103 -4.756846 4 C py
254 4.723259 10 H s 68 -4.640717 3 C s
284 -4.068783 13 H s 72 3.523815 3 C s
Vector 92 Occ=0.000000D+00 E= 4.450907D-01
MO Center= -9.6D-01, -3.5D-02, 5.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.249855 4 C s 159 -7.469758 6 C s
14 5.974753 1 C s 10 5.909619 1 C s
43 -5.792794 2 C s 72 -5.767174 3 C s
39 4.078902 2 C s 155 3.844368 6 C s
15 3.419434 1 C px 160 -3.317432 6 C px
Vector 93 Occ=0.000000D+00 E= 4.466718D-01
MO Center= 1.7D+00, 5.9D-02, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.816904 5 C s 72 29.778754 3 C s
16 -15.757866 1 C py 44 -14.960325 2 C px
160 14.834650 6 C px 73 -13.941713 3 C px
131 13.568518 5 C px 43 -11.400491 2 C s
159 9.219090 6 C s 45 -8.356900 2 C py
Vector 94 Occ=0.000000D+00 E= 4.526545D-01
MO Center= -2.0D-01, 1.7D-02, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.667620 4 C s 14 31.488094 1 C s
102 -15.615320 4 C px 159 -14.482262 6 C s
72 -13.973133 3 C s 43 -13.483126 2 C s
130 -11.347113 5 C s 15 10.805269 1 C px
45 9.097851 2 C py 161 -8.579462 6 C py
Vector 95 Occ=0.000000D+00 E= 4.774882D-01
MO Center= 6.6D-01, 2.8D-02, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.179709 1 C s 101 12.185065 4 C s
102 -9.237666 4 C px 130 -7.260096 5 C s
43 -6.569734 2 C s 159 -6.556725 6 C s
72 -5.911524 3 C s 68 -4.780301 3 C s
126 -4.565640 5 C s 161 -3.582407 6 C py
Vector 96 Occ=0.000000D+00 E= 4.831948D-01
MO Center= -7.5D-01, -3.1D-02, 4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.592180 3 C s 130 -9.207941 5 C s
43 6.797489 2 C s 16 -5.670940 1 C py
159 -5.671599 6 C s 155 5.168999 6 C s
39 -5.132604 2 C s 126 5.049719 5 C s
68 -4.988087 3 C s 160 4.254406 6 C px
Vector 97 Occ=0.000000D+00 E= 5.184914D-01
MO Center= -9.0D-02, 4.7D-03, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.878634 1 C s 97 9.745376 4 C s
130 -9.489365 5 C s 72 -6.829249 3 C s
131 6.658815 5 C px 73 5.829391 3 C px
160 5.535453 6 C px 188 -5.301345 7 O s
10 -4.485047 1 C s 244 -4.187918 9 H s
center of mass
--------------
x = 0.51123096 y = 0.01211376 z = -0.15565880
moments of inertia (a.u.)
------------------
719.735218310263 -37.202024079838 700.535751633054
-37.202024079838 1775.572541717853 23.952748404953
700.535751633054 23.952748404953 1684.564142989590
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.899275 -8.930773 -8.930773 20.760820
1 0 1 0 0.012813 -0.160728 -0.160728 0.334269
1 0 0 1 -2.815634 0.663982 0.663982 -4.143598
2 2 0 0 -16.304882 -366.891823 -366.891823 717.478764
2 1 1 0 0.086422 -9.184635 -9.184635 18.455692
2 1 0 1 -17.159425 170.222414 170.222414 -357.604253
2 0 2 0 -34.057670 -111.839423 -111.839423 189.621177
2 0 1 1 -0.381437 6.044082 6.044082 -12.469602
2 0 0 2 -25.605706 -114.274579 -114.274579 202.943453
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.118035 -0.214677 1.723161 0.000153 0.000030 0.000148
2 C -2.958613 2.118227 1.337749 -0.000124 -0.000205 -0.000075
3 C -0.453135 2.274132 0.577276 -0.001240 -0.000172 -0.000390
4 C 1.022692 0.081936 0.162777 -0.000494 0.000338 0.000413
5 C -0.193671 -2.265591 0.572762 -0.001061 -0.000124 -0.000452
6 C -2.700232 -2.399421 1.333659 -0.000050 0.000191 -0.000073
7 O 3.396584 0.216886 -0.564402 0.001052 0.000016 0.002479
8 Na 5.663230 0.147980 -3.644527 0.001133 -0.000121 -0.002669
9 H -6.068245 -0.326720 2.321186 0.000085 0.000010 0.000091
10 H -4.019619 3.843196 1.639293 0.000091 0.000059 -0.000094
11 H 0.440700 4.096951 0.314841 0.000167 -0.000023 0.000367
12 H 0.902586 -3.974798 0.309326 0.000169 0.000025 0.000354
13 H -3.556841 -4.234873 1.632459 0.000120 -0.000026 -0.000098
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 168.42 |
----------------------------------------
| WALL | 0.15 | 168.79 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -469.30219692 -1.1D-04 0.00158 0.00031 0.02036 0.10479 23306.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39358 -0.00011
2 Stretch 1 6 1.39355 -0.00006
3 Stretch 1 9 1.08106 -0.00005
4 Stretch 2 3 1.38802 -0.00012
5 Stretch 2 10 1.08348 -0.00001
6 Stretch 3 4 1.41555 0.00030
7 Stretch 3 11 1.08326 0.00001
8 Stretch 4 5 1.41583 0.00028
9 Stretch 4 7 1.31577 0.00090
10 Stretch 4 8 3.17659 0.00158
11 Stretch 5 6 1.38799 -0.00018
12 Stretch 5 12 1.08353 0.00002
13 Stretch 6 13 1.08345 -0.00004
14 Stretch 7 8 2.02403 0.00114
15 Bend 1 2 3 121.03911 0.00007
16 Bend 1 2 10 119.77706 0.00004
17 Bend 1 6 5 121.00265 0.00010
18 Bend 1 6 13 119.79441 0.00003
19 Bend 2 1 6 118.44077 0.00007
20 Bend 2 1 9 120.77773 -0.00004
21 Bend 2 3 4 121.54787 0.00006
22 Bend 2 3 11 120.47593 0.00000
23 Bend 3 2 10 119.18358 -0.00010
24 Bend 3 4 5 116.39002 -0.00036
25 Bend 3 4 7 121.84196 0.00024
26 Bend 3 4 8 121.04856 0.00019
27 Bend 4 3 11 117.96774 -0.00007
28 Bend 4 5 6 121.57913 0.00006
29 Bend 4 5 12 117.98838 -0.00006
30 Bend 4 7 8 143.16071 -0.00071
31 Bend 4 8 7 14.37974 0.00029
32 Bend 5 4 7 121.76802 0.00012
33 Bend 5 4 8 117.27680 0.00000
34 Bend 5 6 13 119.20265 -0.00013
35 Bend 6 1 9 120.78048 -0.00003
36 Bend 6 5 12 120.42249 0.00000
37 Bend 7 4 8 22.45955 0.00042
38 Torsion 1 2 3 4 0.00948 -0.00001
39 Torsion 1 2 3 11 -178.91054 0.00007
40 Torsion 1 6 5 4 0.01318 0.00001
41 Torsion 1 6 5 12 178.83945 -0.00008
42 Torsion 2 1 6 5 -0.18059 0.00005
43 Torsion 2 1 6 13 179.62219 0.00003
44 Torsion 2 3 4 5 -0.17202 0.00007
45 Torsion 2 3 4 7 179.82264 0.00023
46 Torsion 2 3 4 8 153.44853 -0.00033
47 Torsion 3 2 1 6 0.16946 -0.00005
48 Torsion 3 2 1 9 179.80544 -0.00004
49 Torsion 3 4 5 6 0.16087 -0.00007
50 Torsion 3 4 5 12 -178.69296 0.00002
51 Torsion 3 4 7 8 -94.98546 -0.00010
52 Torsion 3 4 8 7 98.95288 0.00029
53 Torsion 4 3 2 10 179.82417 -0.00003
54 Torsion 4 5 6 13 -179.79075 0.00004
55 Torsion 5 4 3 11 178.77414 -0.00001
56 Torsion 5 4 7 8 85.00890 0.00007
57 Torsion 5 4 8 7 -107.65016 -0.00020
58 Torsion 5 6 1 9 -179.81656 0.00004
59 Torsion 6 1 2 10 -179.64414 -0.00003
60 Torsion 6 5 4 7 -179.83379 -0.00023
61 Torsion 6 5 4 8 -154.48062 0.00026
62 Torsion 7 4 3 11 -1.23121 0.00015
63 Torsion 7 4 5 12 1.31239 -0.00014
64 Torsion 8 4 3 11 -27.60532 -0.00041
65 Torsion 8 4 5 12 26.66556 0.00035
66 Torsion 9 1 2 10 -0.00816 -0.00002
67 Torsion 9 1 6 13 -0.01378 0.00001
68 Torsion 10 2 3 11 0.90415 0.00005
69 Torsion 12 5 6 13 -0.96448 -0.00006
Forcing step in negative mode 1 eval=-2.0D-01 grad=-5.7D-04 step= 9.0D-03
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 19.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.94873E-07
Largest S eigenvalue : 8.53574E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.95D-07 8.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 23246.4
Time prior to 1st pass: 23246.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3020826320 -8.05D+02 4.45D-04 1.35D-03 23310.9
d= 0,ls=0.0,diis 2 -469.3023207026 -2.38D-04 5.92D-05 4.33D-05 23375.3
d= 0,ls=0.0,diis 3 -469.3023197532 9.49D-07 2.59D-05 8.21D-05 23439.6
d= 0,ls=0.0,diis 4 -469.3023272427 -7.49D-06 9.10D-06 7.63D-06 23504.1
d= 0,ls=0.0,diis 5 -469.3023279518 -7.09D-07 3.27D-06 3.71D-07 23568.5
Total DFT energy = -469.302327951765
One electron energy = -1312.690410006399
Coulomb energy = 564.986978563299
Exchange-Corr. energy = -57.619285942356
Nuclear repulsion energy = 336.020389433692
Numeric. integr. density = 59.999985515777
Total iterative time = 322.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247664D+00
MO Center= 3.0D+00, 8.9D-02, -1.9D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658577 8 Na s 207 0.455452 8 Na s
205 -0.276342 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184726D+00
MO Center= 3.0D+00, 8.9D-02, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.460625 8 Na px 215 0.432024 8 Na pz
210 0.343886 8 Na px 212 0.322654 8 Na pz
Vector 11 Occ=2.000000D+00 E=-1.184449D+00
MO Center= 3.0D+00, 8.9D-02, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631700 8 Na py 211 0.471610 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182110D+00
MO Center= 3.0D+00, 8.9D-02, -1.9D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -0.459675 8 Na pz 213 0.431380 8 Na px
212 -0.344459 8 Na pz 210 0.323166 8 Na px
Vector 13 Occ=2.000000D+00 E=-9.367014D-01
MO Center= 1.4D+00, 8.8D-02, -2.2D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.473168 7 O s 184 0.373471 7 O s
93 0.194144 4 C s 176 -0.163484 7 O s
97 0.157047 4 C s
Vector 14 Occ=2.000000D+00 E=-7.980952D-01
MO Center= -1.0D+00, -4.9D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234955 2 C s 151 0.235468 6 C s
6 0.232527 1 C s 64 0.179596 3 C s
122 0.180069 5 C s
Vector 15 Occ=2.000000D+00 E=-7.016104D-01
MO Center= -8.4D-01, -3.8D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255342 2 C s 151 -0.254307 6 C s
64 0.246097 3 C s 122 -0.246818 5 C s
Vector 16 Occ=2.000000D+00 E=-6.761579D-01
MO Center= -8.1D-01, -3.6D-02, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291454 1 C s 93 -0.231613 4 C s
64 -0.188453 3 C s 122 -0.187527 5 C s
180 0.163947 7 O s
Vector 17 Occ=2.000000D+00 E=-5.625051D-01
MO Center= -7.4D-01, -3.1D-02, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206761 2 C s 151 -0.206357 6 C s
64 -0.202797 3 C s 122 0.203058 5 C s
Vector 18 Occ=2.000000D+00 E=-5.420447D-01
MO Center= -7.9D-01, -3.6D-02, 4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.244429 4 C s 6 0.216374 1 C s
Vector 19 Occ=2.000000D+00 E=-4.679001D-01
MO Center= -1.0D+00, -5.1D-02, 5.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.154824 1 C px
Vector 20 Occ=2.000000D+00 E=-4.163312D-01
MO Center= -3.8D-01, 8.4D-02, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.159805 4 C s 181 -0.154812 7 O px
Vector 21 Occ=2.000000D+00 E=-4.160615D-01
MO Center= -6.3D-01, -1.2D-01, 4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.174801 4 C py 152 0.167455 6 C px
8 0.158768 1 C py
Vector 22 Occ=2.000000D+00 E=-3.794271D-01
MO Center= 3.7D-02, 8.8D-03, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.211145 7 O px 94 0.201785 4 C px
185 -0.186310 7 O px
Vector 23 Occ=2.000000D+00 E=-3.770995D-01
MO Center= -8.8D-01, -3.9D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.159200 6 C py
Vector 24 Occ=2.000000D+00 E=-3.477925D-01
MO Center= 2.2D-01, 2.1D-02, 1.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208103 4 C pz 183 0.181862 7 O pz
187 0.165771 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.200431D-01
MO Center= -1.1D+00, -4.9D-02, 5.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173098 1 C px 152 -0.154438 6 C px
36 -0.152664 2 C px 65 0.150408 3 C px
123 0.150472 5 C px
Vector 26 Occ=2.000000D+00 E=-3.083593D-01
MO Center= -6.7D-01, -2.0D-02, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181140 1 C py 37 -0.154718 2 C py
Vector 27 Occ=2.000000D+00 E=-2.804377D-01
MO Center= -3.5D-01, -1.0D-02, 3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.227145 7 O pz 187 0.214270 7 O pz
9 -0.180747 1 C pz 179 0.157066 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.139175D-01
MO Center= 1.2D+00, 7.8D-02, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.371592 7 O py 182 0.362617 7 O py
178 0.254312 7 O py 99 -0.230147 4 C py
Vector 29 Occ=2.000000D+00 E=-2.127270D-01
MO Center= -6.9D-01, -2.8D-02, 4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188407 3 C pz 125 -0.188818 5 C pz
38 0.182297 2 C pz 154 -0.181668 6 C pz
71 0.152884 3 C pz 129 -0.153415 5 C pz
42 0.151163 2 C pz 158 -0.150356 6 C pz
Vector 30 Occ=2.000000D+00 E=-1.619364D-01
MO Center= -1.1D-01, 3.9D-03, 2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224854 7 O pz 187 0.225099 7 O pz
9 0.192930 1 C pz 13 0.186037 1 C pz
101 0.160127 4 C s 179 0.155723 7 O pz
67 -0.154902 3 C pz 125 -0.154608 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.908225D-02
MO Center= 3.6D+00, 8.0D-02, -2.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.980758 8 Na s 101 -0.456557 4 C s
14 -0.391090 1 C s 209 0.315880 8 Na s
43 0.223958 2 C s 159 0.214869 6 C s
207 -0.203767 8 Na s 188 -0.197356 7 O s
102 0.184511 4 C px 72 0.161246 3 C s
Vector 32 Occ=0.000000D+00 E=-9.912614D-03
MO Center= 3.4D+00, 5.9D-02, -2.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.282225 2 C s 159 -1.270728 6 C s
72 1.053487 3 C s 130 -0.962494 5 C s
264 -0.838737 11 H s 274 0.840708 12 H s
16 -0.799833 1 C py 74 0.785333 3 C py
45 -0.764047 2 C py 132 0.748203 5 C py
Vector 33 Occ=0.000000D+00 E=-7.585186D-03
MO Center= 3.2D+00, 7.8D-02, -2.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.485722 1 C s 102 -0.710204 4 C px
72 -0.678171 3 C s 130 -0.677745 5 C s
101 0.593696 4 C s 73 0.389245 3 C px
131 0.359854 5 C px 222 0.330025 8 Na px
45 0.326419 2 C py 226 0.326208 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.269743D-03
MO Center= 5.6D+00, 6.7D-02, -4.7D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.587062 1 C s 102 -1.064211 4 C px
209 0.977836 8 Na s 225 -0.936420 8 Na s
72 -0.756151 3 C s 208 0.670712 8 Na s
130 -0.649586 5 C s 226 -0.600714 8 Na px
228 0.592988 8 Na pz 161 -0.508211 6 C py
Vector 35 Occ=0.000000D+00 E= 5.951295D-03
MO Center= 9.1D-01, 9.8D-02, 1.8D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.021654 1 C s 102 -1.243009 4 C px
72 -1.176013 3 C s 130 -1.165884 5 C s
225 1.147674 8 Na s 101 0.836839 4 C s
159 -0.821903 6 C s 15 0.755441 1 C px
43 -0.667905 2 C s 73 0.617395 3 C px
Vector 36 Occ=0.000000D+00 E= 1.714016D-02
MO Center= 2.8D+00, 8.2D-02, -1.8D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.762401 5 C s 72 1.752022 3 C s
227 -1.638981 8 Na py 223 1.344078 8 Na py
43 -1.067095 2 C s 73 -0.948754 3 C px
159 0.920302 6 C s 44 -0.872490 2 C px
131 0.874626 5 C px 160 0.840408 6 C px
Vector 37 Occ=0.000000D+00 E= 1.827899D-02
MO Center= 3.0D+00, 8.2D-02, -1.7D+00, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.438881 8 Na px 222 1.399210 8 Na px
14 0.936346 1 C s 228 -0.786122 8 Na pz
72 -0.580419 3 C s 73 0.511960 3 C px
97 0.458331 4 C s 244 0.453124 9 H s
102 -0.405538 4 C px 15 0.400260 1 C px
Vector 38 Occ=0.000000D+00 E= 2.351896D-02
MO Center= 1.3D+00, 4.7D-02, -1.3D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.209507 1 C s 102 -2.441370 4 C px
130 -1.965263 5 C s 72 -1.874046 3 C s
224 1.759915 8 Na pz 45 1.440592 2 C py
161 -1.351837 6 C py 228 -1.268477 8 Na pz
244 -1.210151 9 H s 73 1.153404 3 C px
Vector 39 Occ=0.000000D+00 E= 2.862638D-02
MO Center= -6.5D-01, -3.3D-02, 4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.590273 5 C pz 75 0.567129 3 C pz
162 0.520967 6 C pz 159 -0.501643 6 C s
46 -0.496447 2 C pz 264 -0.438166 11 H s
223 0.434751 8 Na py 274 0.401436 12 H s
44 -0.392815 2 C px 43 0.363120 2 C s
Vector 40 Occ=0.000000D+00 E= 3.464696D-02
MO Center= -3.9D-01, -3.1D-01, 7.9D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.634054 6 C s 284 -3.520410 13 H s
130 3.080288 5 C s 254 3.033623 10 H s
43 -2.986759 2 C s 72 -2.963565 3 C s
274 -2.968817 12 H s 264 2.950330 11 H s
44 2.684420 2 C px 16 2.606139 1 C py
Vector 41 Occ=0.000000D+00 E= 3.584134D-02
MO Center= 3.6D-01, 1.7D-01, -4.4D-01, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.966307 2 C s 101 -3.981091 4 C s
244 -3.677783 9 H s 159 3.023448 6 C s
15 -2.727232 1 C px 254 -2.202502 10 H s
132 1.861527 5 C py 284 -1.450177 13 H s
74 -1.367820 3 C py 226 -1.358260 8 Na px
Vector 42 Occ=0.000000D+00 E= 4.691591D-02
MO Center= -1.3D-01, 3.7D-02, 2.0D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.917197 4 C s 14 6.072711 1 C s
15 5.627773 1 C px 274 -5.217406 12 H s
264 -4.990097 11 H s 244 4.673960 9 H s
43 -4.257559 2 C s 159 -4.252323 6 C s
132 -3.831229 5 C py 74 3.728765 3 C py
Vector 43 Occ=0.000000D+00 E= 4.891216D-02
MO Center= -6.0D-01, -3.0D-02, 4.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.066368 1 C s 102 -1.745547 4 C px
104 1.523113 4 C pz 72 -1.285800 3 C s
130 -1.077242 5 C s 73 1.043625 3 C px
131 1.015070 5 C px 75 -0.855009 3 C pz
45 0.814649 2 C py 133 -0.818164 5 C pz
Vector 44 Occ=0.000000D+00 E= 5.790406D-02
MO Center= -5.2D-01, -4.4D-03, 3.9D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.517006 2 C s 159 -10.504817 6 C s
274 7.506341 12 H s 264 -7.390265 11 H s
131 -7.121940 5 C px 73 6.738281 3 C px
284 -5.658395 13 H s 103 -5.584528 4 C py
254 5.279838 10 H s 44 5.105573 2 C px
Vector 45 Occ=0.000000D+00 E= 6.292254D-02
MO Center= 1.8D+00, 1.2D-01, -1.4D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.281870 9 H s 254 -3.740244 10 H s
15 3.527218 1 C px 284 -3.281344 13 H s
14 3.090610 1 C s 102 -3.046160 4 C px
45 2.740387 2 C py 209 2.662978 8 Na s
72 -2.595316 3 C s 101 2.577172 4 C s
Vector 46 Occ=0.000000D+00 E= 7.756570D-02
MO Center= 3.3D-01, -2.7D-01, -7.9D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -4.143396 13 H s 274 4.118369 12 H s
254 -3.947613 10 H s 244 3.820325 9 H s
264 3.386975 11 H s 159 3.367348 6 C s
101 -3.238943 4 C s 209 -2.983006 8 Na s
132 2.922244 5 C py 130 -2.892880 5 C s
Vector 47 Occ=0.000000D+00 E= 7.857339D-02
MO Center= 3.0D+00, 2.6D-01, -2.1D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.618915 2 C s 223 -2.568906 8 Na py
264 2.111973 11 H s 72 -1.920869 3 C s
254 -1.646116 10 H s 74 -1.578708 3 C py
220 1.492443 8 Na py 101 -1.373382 4 C s
244 1.276673 9 H s 227 1.268621 8 Na py
Vector 48 Occ=0.000000D+00 E= 8.017295D-02
MO Center= 2.9D+00, 8.4D-02, -1.7D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.564551 9 H s 254 -2.149676 10 H s
284 -2.138118 13 H s 15 2.071150 1 C px
14 2.059214 1 C s 222 -1.984573 8 Na px
130 -1.900345 5 C s 72 -1.843727 3 C s
264 1.642796 11 H s 224 -1.555954 8 Na pz
Vector 49 Occ=0.000000D+00 E= 9.183135D-02
MO Center= 7.2D-01, 1.8D-02, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.062294 1 C s 72 -8.224134 3 C s
130 -7.328318 5 C s 102 -7.151650 4 C px
45 4.112260 2 C py 73 3.653046 3 C px
161 -3.560812 6 C py 104 3.211677 4 C pz
131 3.218110 5 C px 15 3.129956 1 C px
Vector 50 Occ=0.000000D+00 E= 9.792879D-02
MO Center= 1.4D-01, -1.6D-02, -8.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.121082 4 C s 14 6.955295 1 C s
159 -3.360104 6 C s 43 -3.069417 2 C s
130 -2.968736 5 C s 15 2.596414 1 C px
284 -2.415728 13 H s 72 -2.400899 3 C s
254 -2.305013 10 H s 161 -2.097322 6 C py
Vector 51 Occ=0.000000D+00 E= 1.043742D-01
MO Center= 1.6D+00, 3.2D-02, -1.7D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.942620 4 C s 159 -4.157011 6 C s
209 3.816285 8 Na s 43 -3.330437 2 C s
102 -2.430562 4 C px 14 2.169683 1 C s
188 2.168740 7 O s 222 -1.962456 8 Na px
264 -1.779691 11 H s 274 -1.674420 12 H s
Vector 52 Occ=0.000000D+00 E= 1.081424D-01
MO Center= -3.6D-01, -2.0D-03, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.071578 2 C s 159 -3.823866 6 C s
130 -2.931713 5 C s 72 2.623091 3 C s
16 -2.496099 1 C py 161 -1.749022 6 C py
45 -1.733922 2 C py 132 1.627771 5 C py
103 -1.545829 4 C py 74 1.507662 3 C py
Vector 53 Occ=0.000000D+00 E= 1.176098D-01
MO Center= 1.3D-01, -1.9D-03, 6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.726635 1 C s 101 12.318890 4 C s
72 -9.181406 3 C s 130 -8.985134 5 C s
102 -8.723273 4 C px 15 5.506697 1 C px
159 -5.420156 6 C s 43 -5.138368 2 C s
45 4.854570 2 C py 161 -4.474540 6 C py
Vector 54 Occ=0.000000D+00 E= 1.300983D-01
MO Center= -1.1D+00, 4.2D-02, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.956020 6 C s 43 -4.619626 2 C s
103 3.912927 4 C py 160 3.768822 6 C px
72 3.573510 3 C s 44 -3.499530 2 C px
284 2.624560 13 H s 101 -2.471700 4 C s
130 -2.159756 5 C s 254 -2.143199 10 H s
Vector 55 Occ=0.000000D+00 E= 1.370598D-01
MO Center= -1.4D+00, -1.4D-01, 5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.157549 4 C s 43 -20.048498 2 C s
159 -19.840814 6 C s 15 9.597142 1 C px
244 8.271937 9 H s 132 -8.148958 5 C py
74 7.242121 3 C py 14 7.018946 1 C s
73 -6.817508 3 C px 131 -5.929642 5 C px
Vector 56 Occ=0.000000D+00 E= 1.457667D-01
MO Center= -1.2D-01, 1.7D-02, 8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.881252 5 C s 72 -14.033782 3 C s
160 -8.971115 6 C px 16 8.869013 1 C py
44 8.654534 2 C px 162 4.423492 6 C pz
132 -4.301207 5 C py 46 -4.146854 2 C pz
74 -3.992161 3 C py 131 -3.465136 5 C px
Vector 57 Occ=0.000000D+00 E= 1.472405D-01
MO Center= -1.3D+00, -3.5D-01, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -7.721952 13 H s 44 7.229783 2 C px
161 -7.108667 6 C py 254 6.981855 10 H s
160 -6.349295 6 C px 45 -5.579620 2 C py
72 -5.485703 3 C s 130 5.407990 5 C s
16 5.359951 1 C py 264 2.551364 11 H s
Vector 58 Occ=0.000000D+00 E= 1.485771D-01
MO Center= -1.7D+00, 1.8D-01, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.607016 1 C px 244 6.049543 9 H s
254 4.199909 10 H s 159 -3.076279 6 C s
45 -2.988308 2 C py 132 -2.720680 5 C py
73 2.685489 3 C px 74 2.650306 3 C py
14 -2.595501 1 C s 284 2.577319 13 H s
Vector 59 Occ=0.000000D+00 E= 1.528022D-01
MO Center= -6.3D-01, -1.2D-01, -6.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.964837 1 C s 101 20.303828 4 C s
130 -16.949570 5 C s 72 -14.409967 3 C s
43 -11.516473 2 C s 15 10.727921 1 C px
102 -8.573906 4 C px 45 7.972261 2 C py
161 -6.924949 6 C py 244 6.162316 9 H s
Vector 60 Occ=0.000000D+00 E= 1.575224D-01
MO Center= 4.1D-01, -1.2D+00, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.422320 2 C s 159 -18.003894 6 C s
131 -15.466150 5 C px 130 13.488243 5 C s
14 -12.668142 1 C s 274 11.177244 12 H s
101 -8.666251 4 C s 72 -8.243943 3 C s
15 -8.019732 1 C px 44 7.805307 2 C px
Vector 61 Occ=0.000000D+00 E= 1.581163D-01
MO Center= 1.2D-01, 1.2D+00, 6.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.485986 6 C s 43 41.946337 2 C s
72 -26.831811 3 C s 73 24.892950 3 C px
130 22.721337 5 C s 131 -20.803512 5 C px
44 15.597882 2 C px 103 -15.338168 4 C py
160 -15.317063 6 C px 264 -13.114551 11 H s
Vector 62 Occ=0.000000D+00 E= 1.632333D-01
MO Center= -9.1D-01, -9.0D-02, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.643996 1 C s 72 -4.308808 3 C s
17 3.202735 1 C pz 43 3.179069 2 C s
46 -2.899308 2 C pz 162 -2.565157 6 C pz
130 -2.365479 5 C s 15 1.575050 1 C px
274 1.440474 12 H s 161 -1.400449 6 C py
Vector 63 Occ=0.000000D+00 E= 1.667850D-01
MO Center= -5.7D-01, -3.0D-02, 6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.674503 6 C s 43 -5.890192 2 C s
74 3.473508 3 C py 132 3.373032 5 C py
44 -2.771688 2 C px 160 2.563698 6 C px
126 -1.887562 5 C s 68 1.852394 3 C s
103 -1.763278 4 C py 130 -1.734687 5 C s
Vector 64 Occ=0.000000D+00 E= 1.692372D-01
MO Center= -1.6D-01, 1.5D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.482671 4 C pz 15 -4.869320 1 C px
73 -4.742200 3 C px 102 4.213311 4 C px
133 -3.994595 5 C pz 75 -3.951266 3 C pz
46 3.458168 2 C pz 131 -3.387628 5 C px
160 3.307236 6 C px 162 2.770070 6 C pz
Vector 65 Occ=0.000000D+00 E= 1.820584D-01
MO Center= -2.9D-01, 2.2D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.314222 3 C py 45 10.095186 2 C py
132 -8.448929 5 C py 161 7.982884 6 C py
103 7.251440 4 C py 264 7.055125 11 H s
72 -6.264312 3 C s 274 -6.202302 12 H s
159 5.393012 6 C s 254 -4.850694 10 H s
Vector 66 Occ=0.000000D+00 E= 1.860284D-01
MO Center= -1.3D-01, -2.1D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.300858 1 C s 130 -13.086548 5 C s
72 -12.047486 3 C s 101 -10.144650 4 C s
161 -9.783341 6 C py 45 9.181198 2 C py
132 8.306079 5 C py 159 7.112904 6 C s
73 5.760186 3 C px 74 -5.750107 3 C py
Vector 67 Occ=0.000000D+00 E= 1.931474D-01
MO Center= 6.0D-01, -7.7D-02, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.914386 5 C s 72 -13.648090 3 C s
16 13.490689 1 C py 160 -12.097259 6 C px
44 9.819869 2 C px 131 -5.961015 5 C px
73 4.766799 3 C px 14 -3.566246 1 C s
103 -3.506033 4 C py 133 3.514537 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.951292D-01
MO Center= -1.7D+00, -1.4D-02, 7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.597420 1 C s 101 -17.332207 4 C s
44 12.585293 2 C px 160 11.014904 6 C px
15 -8.534467 1 C px 159 8.502673 6 C s
244 -8.006780 9 H s 254 7.626380 10 H s
72 -7.522549 3 C s 284 7.384182 13 H s
Vector 69 Occ=0.000000D+00 E= 2.046394D-01
MO Center= 5.3D-01, -4.4D-03, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.754378 1 C s 72 -16.156732 3 C s
130 -14.707594 5 C s 101 -13.076880 4 C s
159 9.964873 6 C s 44 9.524948 2 C px
160 8.967061 6 C px 102 8.224312 4 C px
45 7.390598 2 C py 104 -7.059856 4 C pz
Vector 70 Occ=0.000000D+00 E= 2.257181D-01
MO Center= -1.1D+00, -5.9D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 75.187383 2 C s 159 -69.994140 6 C s
16 -35.102502 1 C py 103 -22.690529 4 C py
130 -20.691428 5 C s 161 -16.292772 6 C py
72 15.742484 3 C s 45 -15.311618 2 C py
160 15.126190 6 C px 73 12.899280 3 C px
Vector 71 Occ=0.000000D+00 E= 2.288905D-01
MO Center= -5.5D-02, -2.1D-02, 5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.826373 1 C s 101 48.246305 4 C s
72 -36.086222 3 C s 130 -33.946404 5 C s
43 -23.793192 2 C s 159 -23.437266 6 C s
15 14.796803 1 C px 102 -13.343088 4 C px
45 12.233890 2 C py 161 -10.399572 6 C py
Vector 72 Occ=0.000000D+00 E= 2.330870D-01
MO Center= -7.5D-01, -4.7D-02, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.346789 1 C s 130 -7.902713 5 C s
101 7.295635 4 C s 159 -5.074576 6 C s
17 -4.778535 1 C pz 72 -4.801891 3 C s
104 4.539585 4 C pz 133 -4.169017 5 C pz
75 -4.139471 3 C pz 46 4.055699 2 C pz
Vector 73 Occ=0.000000D+00 E= 2.455305D-01
MO Center= -2.4D-01, 2.6D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 76.712290 3 C s 130 -53.489969 5 C s
44 -42.472132 2 C px 16 -36.403473 1 C py
43 -35.923839 2 C s 73 -35.917172 3 C px
160 29.543382 6 C px 14 -21.126758 1 C s
159 20.144510 6 C s 131 19.019140 5 C px
Vector 74 Occ=0.000000D+00 E= 2.462815D-01
MO Center= 6.2D-01, -2.5D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 54.851549 5 C s 14 -42.082917 1 C s
101 34.683447 4 C s 159 -34.614342 6 C s
160 -32.162175 6 C px 131 -30.278110 5 C px
16 15.677954 1 C py 161 11.829784 6 C py
132 -11.697707 5 C py 162 10.024779 6 C pz
Vector 75 Occ=0.000000D+00 E= 2.577803D-01
MO Center= 2.7D-01, 3.5D-02, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 54.146090 4 C s 159 -33.690732 6 C s
43 -27.940645 2 C s 131 -16.159792 5 C px
73 -15.812347 3 C px 44 -9.212425 2 C px
160 -8.711837 6 C px 132 -8.553832 5 C py
14 -8.247976 1 C s 45 -6.936370 2 C py
Vector 76 Occ=0.000000D+00 E= 2.706209D-01
MO Center= 1.8D+00, 4.0D-02, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.167294 4 C s 159 -15.503384 6 C s
43 -14.349771 2 C s 14 8.812046 1 C s
44 -7.818441 2 C px 102 -6.857710 4 C px
130 -6.756351 5 C s 74 6.618192 3 C py
132 -6.311197 5 C py 73 -6.208902 3 C px
Vector 77 Occ=0.000000D+00 E= 2.858167D-01
MO Center= 1.4D+00, 8.4D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.710920 4 C s 14 37.605980 1 C s
159 -29.447223 6 C s 43 -28.508296 2 C s
102 -19.286929 4 C px 130 -16.606903 5 C s
72 -15.477521 3 C s 15 14.190097 1 C px
132 -11.861245 5 C py 74 11.436663 3 C py
Vector 78 Occ=0.000000D+00 E= 2.918416D-01
MO Center= 1.1D+00, -5.9D-02, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -59.067178 5 C s 72 58.223793 3 C s
16 -39.757426 1 C py 160 35.359049 6 C px
44 -30.829463 2 C px 45 -17.329165 2 C py
131 16.432000 5 C px 73 -14.359592 3 C px
161 -14.258672 6 C py 132 11.657045 5 C py
Vector 79 Occ=0.000000D+00 E= 3.083826D-01
MO Center= 1.2D+00, 7.6D-02, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.776856 4 C s 43 -16.602165 2 C s
14 -14.112453 1 C s 73 -10.648704 3 C px
97 -10.679254 4 C s 160 -10.217151 6 C px
130 8.994385 5 C s 132 -8.645585 5 C py
159 -8.631850 6 C s 131 -8.524633 5 C px
Vector 80 Occ=0.000000D+00 E= 3.113868D-01
MO Center= -2.0D-03, -1.7D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.803406 6 C s 43 -24.395119 2 C s
131 19.107381 5 C px 130 -16.392582 5 C s
73 -12.097672 3 C px 72 9.798371 3 C s
101 -7.791648 4 C s 14 7.406099 1 C s
161 -7.312088 6 C py 103 6.708512 4 C py
Vector 81 Occ=0.000000D+00 E= 3.149725D-01
MO Center= -9.8D-01, 3.5D-02, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.162311 1 C s 72 -24.605734 3 C s
130 -16.760984 5 C s 45 15.694520 2 C py
73 13.078904 3 C px 101 -12.908776 4 C s
43 12.247665 2 C s 161 -11.950174 6 C py
44 11.324726 2 C px 132 9.850036 5 C py
Vector 82 Occ=0.000000D+00 E= 3.254781D-01
MO Center= -5.9D-01, -3.4D-02, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 10.579220 6 C py 130 10.289268 5 C s
45 -8.691677 2 C py 132 -8.005104 5 C py
14 -7.432382 1 C s 74 7.326351 3 C py
15 -7.224394 1 C px 284 7.122130 13 H s
254 6.741564 10 H s 274 -6.421631 12 H s
Vector 83 Occ=0.000000D+00 E= 3.318858D-01
MO Center= -6.5D-01, 2.9D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 51.526917 5 C s 43 36.100652 2 C s
72 -35.918839 3 C s 44 29.742334 2 C px
160 -27.787736 6 C px 131 -24.147573 5 C px
16 22.968307 1 C py 159 -22.007531 6 C s
73 21.612560 3 C px 14 -16.779716 1 C s
Vector 84 Occ=0.000000D+00 E= 3.320911D-01
MO Center= -2.5D-01, -4.1D-01, 5.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.849831 3 C s 14 -31.438588 1 C s
101 -31.463071 4 C s 159 28.592206 6 C s
160 15.402253 6 C px 15 -14.328787 1 C px
73 -13.362163 3 C px 16 -11.936138 1 C py
44 -11.439922 2 C px 161 9.815880 6 C py
Vector 85 Occ=0.000000D+00 E= 3.435034D-01
MO Center= 8.8D-01, 1.2D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.448790 6 C s 43 32.666649 2 C s
103 -16.128148 4 C py 131 -13.250735 5 C px
73 11.361353 3 C px 45 -9.524575 2 C py
161 -9.416676 6 C py 74 8.803866 3 C py
264 -7.069598 11 H s 274 6.792434 12 H s
Vector 86 Occ=0.000000D+00 E= 3.546012D-01
MO Center= 1.5D+00, 4.9D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.242855 4 C s 43 -6.563257 2 C s
15 -4.500498 1 C px 73 -3.519822 3 C px
191 -3.104504 7 O pz 244 -2.885000 9 H s
189 2.711313 7 O px 208 -2.449497 8 Na s
209 2.170206 8 Na s 97 2.042215 4 C s
Vector 87 Occ=0.000000D+00 E= 3.765047D-01
MO Center= 7.5D-01, 4.0D-02, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.014641 4 C s 14 32.796598 1 C s
15 16.988733 1 C px 159 -17.049875 6 C s
72 -16.235907 3 C s 43 -15.955071 2 C s
130 -14.737575 5 C s 244 8.125293 9 H s
188 -8.038793 7 O s 45 6.863692 2 C py
Vector 88 Occ=0.000000D+00 E= 3.821354D-01
MO Center= 1.3D+00, 4.9D-02, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.884590 1 C s 72 -20.361521 3 C s
73 12.408446 3 C px 130 -12.042457 5 C s
15 11.397074 1 C px 44 7.157021 2 C px
161 -6.202077 6 C py 101 6.074430 4 C s
131 5.915494 5 C px 45 5.795927 2 C py
Vector 89 Occ=0.000000D+00 E= 3.838308D-01
MO Center= -7.5D-01, -1.8D-02, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.528704 5 C s 159 -23.251422 6 C s
43 23.016694 2 C s 131 -20.020149 5 C px
72 -17.684573 3 C s 73 15.250949 3 C px
103 -14.145167 4 C py 160 -13.746279 6 C px
44 12.145771 2 C px 16 11.681670 1 C py
Vector 90 Occ=0.000000D+00 E= 4.127398D-01
MO Center= 8.7D-01, 4.3D-02, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.236076 4 C s 14 13.187156 1 C s
159 -9.912315 6 C s 43 -7.749850 2 C s
188 -7.513508 7 O s 72 -5.101974 3 C s
161 -4.790216 6 C py 131 -4.226356 5 C px
45 3.998394 2 C py 130 -3.878903 5 C s
Vector 91 Occ=0.000000D+00 E= 4.163047D-01
MO Center= -2.7D-01, -6.8D-03, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.202218 2 C s 159 -11.022725 6 C s
45 -8.920409 2 C py 161 -8.211659 6 C py
126 4.929037 5 C s 103 -4.852022 4 C py
254 4.733196 10 H s 68 -4.638001 3 C s
284 -4.179870 13 H s 72 3.329537 3 C s
Vector 92 Occ=0.000000D+00 E= 4.460861D-01
MO Center= -9.6D-01, -3.2D-02, 5.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.391806 4 C s 159 -7.932035 6 C s
14 7.698487 1 C s 72 -6.467263 3 C s
10 6.081001 1 C s 43 -6.073581 2 C s
39 4.134112 2 C s 155 3.913581 6 C s
15 3.890737 1 C px 160 -3.419321 6 C px
Vector 93 Occ=0.000000D+00 E= 4.477772D-01
MO Center= 1.7D+00, 5.3D-02, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.916749 5 C s 72 29.340873 3 C s
16 -16.069008 1 C py 44 -15.390982 2 C px
160 15.137032 6 C px 73 -14.348876 3 C px
131 14.124018 5 C px 43 -12.149110 2 C s
159 9.426430 6 C s 45 -8.299450 2 C py
Vector 94 Occ=0.000000D+00 E= 4.522949D-01
MO Center= -2.2D-01, 2.1D-02, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.301961 4 C s 14 30.783587 1 C s
102 -15.516164 4 C px 159 -14.044896 6 C s
72 -13.965359 3 C s 43 -12.784105 2 C s
130 -10.646625 5 C s 15 10.519318 1 C px
45 9.051535 2 C py 161 -8.255236 6 C py
Vector 95 Occ=0.000000D+00 E= 4.770045D-01
MO Center= 7.3D-01, 3.5D-02, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.584329 1 C s 101 12.943616 4 C s
102 -9.526780 4 C px 130 -7.329677 5 C s
43 -7.029429 2 C s 159 -6.861385 6 C s
72 -6.182774 3 C s 68 -4.623687 3 C s
126 -4.560459 5 C s 161 -3.655142 6 C py
Vector 96 Occ=0.000000D+00 E= 4.836798D-01
MO Center= -7.5D-01, -3.2D-02, 4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.979327 3 C s 130 -9.856274 5 C s
43 6.480579 2 C s 16 -6.075623 1 C py
159 -5.713472 6 C s 155 5.184456 6 C s
39 -5.126457 2 C s 68 -5.033078 3 C s
126 5.000983 5 C s 160 4.615258 6 C px
Vector 97 Occ=0.000000D+00 E= 5.188557D-01
MO Center= -1.4D-01, -3.2D-03, -5.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.717228 1 C s 97 9.373447 4 C s
130 -9.189158 5 C s 72 -7.159307 3 C s
131 5.938930 5 C px 188 -5.551144 7 O s
73 5.403525 3 C px 160 4.962978 6 C px
10 -4.546475 1 C s 244 -4.143844 9 H s
center of mass
--------------
x = 0.52010150 y = 0.01423196 z = -0.15790089
moments of inertia (a.u.)
------------------
711.546693453593 -39.633879110819 703.766496776425
-39.633879110819 1786.453194146262 25.703375174655
703.766496776425 25.703375174655 1703.496895030295
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 2.984337 -9.120557 -9.120557 21.225452
1 0 1 0 0.031749 -0.206660 -0.206660 0.445068
1 0 0 1 -2.732021 0.769371 0.769371 -4.270762
2 2 0 0 -15.382115 -371.196172 -371.196172 727.010229
2 1 1 0 0.211834 -9.737075 -9.737075 19.685984
2 1 0 1 -17.108600 171.234269 171.234269 -359.577139
2 0 2 0 -34.051519 -111.808265 -111.808265 189.565010
2 0 1 1 -0.438461 6.458805 6.458805 -13.356071
2 0 0 2 -25.974334 -112.621862 -112.621862 199.269389
Line search:
step= 1.00 grad=-1.6D-04 hess= 3.4D-05 energy= -469.302328 mode=downhill
new step= 2.44 predicted energy= -469.302398
--------
Step 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.18347394 -0.11250536 0.92043826
2 C 6.0000 -1.56908513 1.12145160 0.70588636
3 C 6.0000 -0.25171943 1.19765645 0.27716436
4 C 6.0000 0.52499821 0.03721942 0.05025125
5 C 6.0000 -0.11634106 -1.20150994 0.27877668
6 C 6.0000 -1.43551650 -1.26955672 0.70483931
7 O 8.0000 1.77269060 0.10793667 -0.36218449
8 Na 11.0000 3.10053988 0.10367724 -1.85797508
9 H 1.0000 -3.20114512 -0.16981374 1.28126510
10 H 1.0000 -2.12711373 2.03131195 0.89283122
11 H 1.0000 0.22384790 2.16240529 0.14833779
12 H 1.0000 0.46151622 -2.10951766 0.15226857
13 H 1.0000 -1.88937357 -2.23572038 0.89099950
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 335.8761459634
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
21.8610459194 0.6030895332 -4.4320920896
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10141E-07
Largest S eigenvalue : 8.37690E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.10D-07 8.38D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 23572.3
Time prior to 1st pass: 23572.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3018880496 -8.05D+02 5.98D-04 2.86D-03 23637.0
d= 0,ls=0.0,diis 2 -469.3023879530 -5.00D-04 8.56D-05 7.63D-05 23701.6
d= 0,ls=0.0,diis 3 -469.3023918716 -3.92D-06 3.48D-05 9.30D-05 23766.2
d= 0,ls=0.0,diis 4 -469.3024005886 -8.72D-06 9.88D-06 1.40D-05 23830.8
d= 0,ls=0.0,diis 5 -469.3024017755 -1.19D-06 4.77D-06 9.56D-07 23895.4
d= 0,ls=0.0,diis 6 -469.3024018671 -9.16D-08 1.49D-06 1.94D-07 23960.0
Total DFT energy = -469.302401867091
One electron energy = -1312.424547185091
Coulomb energy = 564.866713157365
Exchange-Corr. energy = -57.620713802767
Nuclear repulsion energy = 335.876145963402
Numeric. integr. density = 59.999972930751
Total iterative time = 387.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246635D+00
MO Center= 3.1D+00, 1.0D-01, -1.9D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658539 8 Na s 207 0.455479 8 Na s
205 -0.276333 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183663D+00
MO Center= 3.1D+00, 1.0D-01, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.460688 8 Na pz 213 0.432442 8 Na px
212 0.344068 8 Na pz 210 0.322797 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183407D+00
MO Center= 3.1D+00, 1.0D-01, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.631964 8 Na py 211 0.471794 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181251D+00
MO Center= 3.1D+00, 1.0D-01, -1.8D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.459294 8 Na px 215 -0.431398 8 Na pz
210 0.344048 8 Na px 212 -0.323276 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.363821D-01
MO Center= 1.4D+00, 8.5D-02, -2.5D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.473411 7 O s 184 0.373531 7 O s
93 0.195041 4 C s 176 -0.163545 7 O s
97 0.153737 4 C s
Vector 14 Occ=2.000000D+00 E=-7.978367D-01
MO Center= -1.0D+00, -4.9D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234695 2 C s 151 0.235265 6 C s
6 0.232023 1 C s 64 0.180119 3 C s
122 0.180402 5 C s
Vector 15 Occ=2.000000D+00 E=-7.012841D-01
MO Center= -8.5D-01, -3.9D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255575 2 C s 151 -0.253789 6 C s
122 -0.247592 5 C s 64 0.245803 3 C s
Vector 16 Occ=2.000000D+00 E=-6.761076D-01
MO Center= -8.1D-01, -3.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291152 1 C s 93 -0.230969 4 C s
64 -0.189145 3 C s 122 -0.186998 5 C s
180 0.163999 7 O s
Vector 17 Occ=2.000000D+00 E=-5.622562D-01
MO Center= -7.5D-01, -3.1D-02, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206990 2 C s 151 -0.206461 6 C s
64 -0.203043 3 C s 122 0.203012 5 C s
Vector 18 Occ=2.000000D+00 E=-5.418359D-01
MO Center= -8.0D-01, -3.9D-02, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.243842 4 C s 6 0.217008 1 C s
Vector 19 Occ=2.000000D+00 E=-4.677535D-01
MO Center= -1.0D+00, -5.0D-02, 5.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153085 1 C px
Vector 20 Occ=2.000000D+00 E=-4.163293D-01
MO Center= -3.6D-01, 5.2D-02, 3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.162838 4 C s 181 -0.160840 7 O px
Vector 21 Occ=2.000000D+00 E=-4.159411D-01
MO Center= -6.6D-01, -9.2D-02, 4.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.181436 4 C py 152 0.167021 6 C px
8 0.162923 1 C py 65 0.151455 3 C px
Vector 22 Occ=2.000000D+00 E=-3.797334D-01
MO Center= 1.3D-02, 6.2D-03, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.209379 7 O px 94 0.200158 4 C px
185 -0.185255 7 O px
Vector 23 Occ=2.000000D+00 E=-3.766406D-01
MO Center= -8.8D-01, -4.0D-02, 5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.162055 6 C py 66 0.151581 3 C py
Vector 24 Occ=2.000000D+00 E=-3.474141D-01
MO Center= 2.1D-01, 1.9D-02, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.207554 4 C pz 183 0.181594 7 O pz
187 0.164045 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.201087D-01
MO Center= -1.1D+00, -5.4D-02, 5.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172237 1 C px 152 -0.155026 6 C px
36 -0.152302 2 C px 123 0.150425 5 C px
Vector 26 Occ=2.000000D+00 E=-3.077030D-01
MO Center= -6.9D-01, -2.0D-02, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182308 1 C py 37 -0.155596 2 C py
153 -0.150197 6 C py
Vector 27 Occ=2.000000D+00 E=-2.800050D-01
MO Center= -3.5D-01, -1.1D-02, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.227098 7 O pz 187 0.213702 7 O pz
9 -0.178846 1 C pz 179 0.157037 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.143737D-01
MO Center= 1.2D+00, 7.7D-02, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.375313 7 O py 182 0.365731 7 O py
178 0.256505 7 O py 99 -0.239323 4 C py
Vector 29 Occ=2.000000D+00 E=-2.123541D-01
MO Center= -7.3D-01, -3.1D-02, 4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189310 3 C pz 125 -0.189799 5 C pz
38 0.183142 2 C pz 154 -0.182702 6 C pz
71 0.154148 3 C pz 129 -0.154603 5 C pz
42 0.151627 2 C pz 158 -0.150939 6 C pz
Vector 30 Occ=2.000000D+00 E=-1.618572D-01
MO Center= -1.2D-01, 1.7D-03, 2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224056 7 O pz 187 0.223683 7 O pz
9 0.191388 1 C pz 13 0.183801 1 C pz
67 -0.154549 3 C pz 179 0.155181 7 O pz
125 -0.154231 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.835172D-02
MO Center= 3.7D+00, 1.0D-01, -2.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.989636 8 Na s 101 -0.410592 4 C s
14 -0.379522 1 C s 209 0.324244 8 Na s
207 -0.204105 8 Na s 43 0.198348 2 C s
159 0.191371 6 C s 188 -0.189905 7 O s
102 0.169772 4 C px 130 0.155522 5 C s
Vector 32 Occ=0.000000D+00 E=-9.533074D-03
MO Center= 3.5D+00, 8.1D-02, -2.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.255825 2 C s 159 -1.246588 6 C s
72 0.989421 3 C s 130 -0.911426 5 C s
264 -0.833875 11 H s 274 0.835427 12 H s
74 0.785839 3 C py 16 -0.775496 1 C py
45 -0.752000 2 C py 132 0.751468 5 C py
Vector 33 Occ=0.000000D+00 E=-7.425532D-03
MO Center= 3.2D+00, 9.5D-02, -2.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.576125 1 C s 102 -0.782008 4 C px
101 0.746330 4 C s 72 -0.704247 3 C s
130 -0.702234 5 C s 73 0.398285 3 C px
159 -0.389303 6 C s 131 0.353962 5 C px
45 0.337838 2 C py 161 -0.327977 6 C py
Vector 34 Occ=0.000000D+00 E=-1.021243D-03
MO Center= 5.9D+00, 1.2D-01, -4.6D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.537601 1 C s 102 -1.052591 4 C px
209 0.973707 8 Na s 225 -0.935188 8 Na s
72 -0.712356 3 C s 208 0.665948 8 Na s
130 -0.639865 5 C s 226 -0.641580 8 Na px
228 0.577267 8 Na pz 161 -0.501447 6 C py
Vector 35 Occ=0.000000D+00 E= 5.993947D-03
MO Center= 8.5D-01, 8.6D-02, 1.3D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.945893 1 C s 102 -1.202377 4 C px
225 1.150718 8 Na s 72 -1.126815 3 C s
130 -1.127171 5 C s 101 0.905200 4 C s
159 -0.843689 6 C s 15 0.745230 1 C px
43 -0.705213 2 C s 73 0.572740 3 C px
Vector 36 Occ=0.000000D+00 E= 1.753394D-02
MO Center= 2.9D+00, 9.6D-02, -1.8D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.732016 5 C s 72 1.721579 3 C s
227 -1.643392 8 Na py 223 1.362103 8 Na py
43 -1.056622 2 C s 73 -0.974891 3 C px
159 0.910863 6 C s 44 -0.891856 2 C px
131 0.896032 5 C px 160 0.869146 6 C px
Vector 37 Occ=0.000000D+00 E= 1.871912D-02
MO Center= 3.1D+00, 9.8D-02, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.388015 8 Na px 222 1.344386 8 Na px
14 1.107442 1 C s 228 -0.887742 8 Na pz
72 -0.621286 3 C s 101 0.505642 4 C s
73 0.498207 3 C px 224 0.492456 8 Na pz
97 0.478818 4 C s 102 -0.480995 4 C px
Vector 38 Occ=0.000000D+00 E= 2.353481D-02
MO Center= 1.2D+00, 4.9D-02, -1.1D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.092773 1 C s 102 -2.401179 4 C px
130 -1.891885 5 C s 72 -1.789713 3 C s
224 1.679006 8 Na pz 45 1.408294 2 C py
161 -1.333330 6 C py 244 -1.268459 9 H s
228 -1.201284 8 Na pz 254 -1.121266 10 H s
Vector 39 Occ=0.000000D+00 E= 2.893906D-02
MO Center= -6.8D-01, -3.3D-02, 4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.608476 5 C pz 75 0.592548 3 C pz
162 0.505757 6 C pz 46 -0.485272 2 C pz
44 -0.428656 2 C px 160 0.392953 6 C px
223 0.391711 8 Na py 264 -0.372293 11 H s
274 0.349608 12 H s 284 0.341732 13 H s
Vector 40 Occ=0.000000D+00 E= 3.482463D-02
MO Center= -3.7D-01, -2.5D-01, 1.2D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.548212 6 C s 284 -3.450659 13 H s
43 -3.057217 2 C s 130 3.046030 5 C s
254 3.057368 10 H s 274 -3.003968 12 H s
264 2.972512 11 H s 72 -2.939956 3 C s
44 2.690903 2 C px 16 2.639740 1 C py
Vector 41 Occ=0.000000D+00 E= 3.610316D-02
MO Center= 5.2D-01, 1.5D-01, -4.6D-01, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.740702 2 C s 101 -3.748803 4 C s
244 -3.608646 9 H s 159 3.035727 6 C s
15 -2.615919 1 C px 254 -2.150359 10 H s
132 1.758121 5 C py 284 -1.527261 13 H s
226 -1.407337 8 Na px 74 -1.363120 3 C py
Vector 42 Occ=0.000000D+00 E= 4.718187D-02
MO Center= -1.0D-01, 2.8D-02, 3.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.909399 4 C s 14 6.299213 1 C s
15 5.646931 1 C px 274 -5.247784 12 H s
264 -5.038341 11 H s 244 4.673283 9 H s
43 -4.297702 2 C s 159 -4.264703 6 C s
132 -3.855470 5 C py 74 3.760627 3 C py
Vector 43 Occ=0.000000D+00 E= 4.907923D-02
MO Center= -6.3D-01, -3.3D-02, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.635593 1 C s 102 -1.483055 4 C px
104 1.432832 4 C pz 72 -1.317216 3 C s
130 -1.081803 5 C s 73 0.943524 3 C px
75 -0.835771 3 C pz 131 0.810684 5 C px
101 -0.798019 4 C s 17 0.782345 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.805835D-02
MO Center= -5.4D-01, -6.4D-03, 4.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.317350 2 C s 159 -10.271608 6 C s
274 7.428758 12 H s 264 -7.345456 11 H s
131 -7.105473 5 C px 73 6.723075 3 C px
103 -5.697423 4 C py 284 -5.604755 13 H s
254 5.301176 10 H s 44 5.076626 2 C px
Vector 45 Occ=0.000000D+00 E= 6.302235D-02
MO Center= 1.8D+00, 1.1D-01, -1.4D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.279936 9 H s 254 -3.726888 10 H s
15 3.539209 1 C px 14 3.383603 1 C s
284 -3.362088 13 H s 102 -3.302219 4 C px
101 2.894481 4 C s 45 2.787984 2 C py
72 -2.728151 3 C s 209 2.701828 8 Na s
Vector 46 Occ=0.000000D+00 E= 7.817485D-02
MO Center= 3.5D-01, -2.7D-01, -7.1D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -4.252787 13 H s 274 4.157927 12 H s
254 -4.035451 10 H s 244 3.962186 9 H s
159 3.494922 6 C s 101 -3.476675 4 C s
264 3.442192 11 H s 209 -2.996041 8 Na s
130 -2.977532 5 C s 132 2.984187 5 C py
Vector 47 Occ=0.000000D+00 E= 7.898726D-02
MO Center= 3.0D+00, 2.9D-01, -2.0D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.730864 2 C s 223 -2.583734 8 Na py
264 2.175903 11 H s 72 -2.077935 3 C s
254 -1.739511 10 H s 74 -1.639756 3 C py
220 1.510201 8 Na py 244 1.373215 9 H s
101 -1.365664 4 C s 227 1.276310 8 Na py
Vector 48 Occ=0.000000D+00 E= 8.054756D-02
MO Center= 3.0D+00, 1.0D-01, -1.6D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.387524 9 H s 254 -1.993863 10 H s
284 -1.979885 13 H s 222 -1.879142 8 Na px
15 1.858830 1 C px 224 -1.692891 8 Na pz
130 -1.644326 5 C s 14 1.603601 1 C s
72 -1.581592 3 C s 264 1.566427 11 H s
Vector 49 Occ=0.000000D+00 E= 9.175032D-02
MO Center= 7.6D-01, 2.5D-02, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.309595 1 C s 72 -8.202460 3 C s
130 -7.469423 5 C s 102 -7.309002 4 C px
45 4.140017 2 C py 73 3.746336 3 C px
161 -3.646479 6 C py 104 3.262911 4 C pz
131 3.274312 5 C px 15 3.062176 1 C px
Vector 50 Occ=0.000000D+00 E= 9.796727D-02
MO Center= -1.6D-01, -2.6D-02, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.251656 4 C s 14 6.615229 1 C s
159 -2.903328 6 C s 130 -2.620269 5 C s
43 -2.532099 2 C s 284 -2.451842 13 H s
15 2.340360 1 C px 254 -2.336195 10 H s
72 -2.289017 3 C s 161 -2.048704 6 C py
Vector 51 Occ=0.000000D+00 E= 1.048685D-01
MO Center= 1.9D+00, 5.6D-02, -1.8D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.027195 4 C s 159 -4.469972 6 C s
43 -3.929851 2 C s 209 3.873938 8 Na s
14 3.415499 1 C s 102 -2.979787 4 C px
188 2.407173 7 O s 222 -2.106265 8 Na px
130 -2.059553 5 C s 264 -1.771870 11 H s
Vector 52 Occ=0.000000D+00 E= 1.085615D-01
MO Center= -3.7D-01, -6.4D-03, 5.8D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.317614 2 C s 159 -4.090992 6 C s
16 -2.221901 1 C py 130 -2.217231 5 C s
72 2.001960 3 C s 132 1.631994 5 C py
103 -1.599164 4 C py 74 1.559744 3 C py
45 -1.544792 2 C py 161 -1.536534 6 C py
Vector 53 Occ=0.000000D+00 E= 1.176473D-01
MO Center= 8.2D-02, -3.3D-03, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.714738 1 C s 101 12.858885 4 C s
72 -9.093122 3 C s 130 -9.051671 5 C s
102 -8.610848 4 C px 15 5.727232 1 C px
159 -5.712253 6 C s 43 -5.479132 2 C s
45 4.772171 2 C py 161 -4.420593 6 C py
Vector 54 Occ=0.000000D+00 E= 1.302744D-01
MO Center= -1.1D+00, 2.9D-02, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.535926 6 C s 43 -4.595230 2 C s
103 3.916185 4 C py 160 3.914823 6 C px
44 -3.700777 2 C px 72 3.706694 3 C s
130 -2.525303 5 C s 284 2.517819 13 H s
254 -2.126350 10 H s 101 -2.048673 4 C s
Vector 55 Occ=0.000000D+00 E= 1.369805D-01
MO Center= -1.3D+00, -1.2D-01, 5.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.924241 4 C s 43 -19.906262 2 C s
159 -19.737906 6 C s 15 9.287787 1 C px
132 -8.067586 5 C py 244 8.085290 9 H s
74 7.189656 3 C py 73 -6.794863 3 C px
14 6.604572 1 C s 131 -6.003042 5 C px
Vector 56 Occ=0.000000D+00 E= 1.461270D-01
MO Center= 6.5D-02, 1.5D-02, -1.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.426658 5 C s 72 -10.897946 3 C s
16 7.554020 1 C py 160 -6.983044 6 C px
44 6.589739 2 C px 132 -4.172893 5 C py
74 -3.992724 3 C py 162 3.940489 6 C pz
46 -3.724750 2 C pz 159 3.461995 6 C s
Vector 57 Occ=0.000000D+00 E= 1.473439D-01
MO Center= -1.4D+00, -3.0D-01, 5.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.743110 2 C px 130 8.055141 5 C s
160 -7.980373 6 C px 284 -7.980638 13 H s
72 -7.711291 3 C s 254 7.448070 10 H s
16 6.668794 1 C py 161 -6.636753 6 C py
45 -5.253400 2 C py 103 -3.194227 4 C py
Vector 58 Occ=0.000000D+00 E= 1.485264D-01
MO Center= -1.7D+00, 1.5D-01, 5.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.502636 1 C px 244 6.067967 9 H s
254 4.146772 10 H s 159 -3.241214 6 C s
45 -2.924949 2 C py 14 -2.716344 1 C s
132 -2.693937 5 C py 284 2.654955 13 H s
73 2.610439 3 C px 17 -2.592695 1 C pz
Vector 59 Occ=0.000000D+00 E= 1.525047D-01
MO Center= -5.6D-01, -1.2D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.408861 1 C s 101 20.624820 4 C s
130 -16.976754 5 C s 72 -14.767876 3 C s
43 -11.164540 2 C s 15 10.627694 1 C px
102 -8.719825 4 C px 45 7.957178 2 C py
161 -7.146969 6 C py 159 -6.209138 6 C s
Vector 60 Occ=0.000000D+00 E= 1.579762D-01
MO Center= 3.6D-01, -1.6D+00, 9.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.216027 2 C s 159 -28.922140 6 C s
131 -20.813456 5 C px 130 18.853666 5 C s
72 -14.302287 3 C s 274 12.719765 12 H s
73 11.998711 3 C px 44 11.802785 2 C px
103 -11.102335 4 C py 14 -10.714357 1 C s
Vector 61 Occ=0.000000D+00 E= 1.584679D-01
MO Center= 1.1D-01, 1.7D+00, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -36.650643 6 C s 43 34.550272 2 C s
72 -22.683085 3 C s 73 22.754098 3 C px
130 17.142087 5 C s 131 -15.800622 5 C px
103 -13.472938 4 C py 160 -13.117631 6 C px
264 -13.014546 11 H s 44 12.664882 2 C px
Vector 62 Occ=0.000000D+00 E= 1.625993D-01
MO Center= -8.9D-01, -9.0D-02, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.915150 1 C s 17 3.535004 1 C pz
72 -2.824031 3 C s 43 2.770981 2 C s
46 -2.646961 2 C pz 162 -2.457518 6 C pz
101 -2.269868 4 C s 102 1.892593 4 C px
274 1.872102 12 H s 130 -1.634177 5 C s
Vector 63 Occ=0.000000D+00 E= 1.670744D-01
MO Center= -5.8D-01, -4.1D-02, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.263315 6 C s 43 -5.646328 2 C s
74 3.478363 3 C py 132 3.293747 5 C py
44 -2.577506 2 C px 160 2.182994 6 C px
126 -1.956193 5 C s 68 1.875808 3 C s
103 -1.853679 4 C py 155 -1.569705 6 C s
Vector 64 Occ=0.000000D+00 E= 1.692650D-01
MO Center= -2.3D-01, 1.3D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.630316 4 C pz 15 -4.482298 1 C px
73 -4.389766 3 C px 133 -4.148299 5 C pz
75 -4.121209 3 C pz 102 3.874616 4 C px
46 3.631265 2 C pz 131 -3.272778 5 C px
160 3.138732 6 C px 162 2.985869 6 C pz
Vector 65 Occ=0.000000D+00 E= 1.824157D-01
MO Center= -3.4D-01, 1.7D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.265144 3 C py 45 9.725646 2 C py
132 -8.761875 5 C py 161 8.260919 6 C py
103 7.226008 4 C py 264 7.021602 11 H s
274 -6.391934 12 H s 72 -5.045729 3 C s
159 4.817863 6 C s 254 -4.826361 10 H s
Vector 66 Occ=0.000000D+00 E= 1.865546D-01
MO Center= -2.1D-01, -1.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.915707 1 C s 130 -13.165996 5 C s
72 -12.378849 3 C s 101 -10.904669 4 C s
161 -9.752325 6 C py 45 9.575858 2 C py
132 8.269579 5 C py 159 7.363817 6 C s
74 -6.311540 3 C py 73 5.947008 3 C px
Vector 67 Occ=0.000000D+00 E= 1.931526D-01
MO Center= 7.8D-01, -6.0D-02, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.780818 5 C s 72 -12.395944 3 C s
16 12.312572 1 C py 160 -11.064910 6 C px
44 9.249289 2 C px 131 -5.594804 5 C px
73 4.683767 3 C px 103 -3.747997 4 C py
133 3.511204 5 C pz 75 -3.127646 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.952143D-01
MO Center= -1.7D+00, -2.4D-02, 7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.894363 1 C s 101 -17.881246 4 C s
44 12.718708 2 C px 160 11.307216 6 C px
15 -8.511159 1 C px 159 8.548409 6 C s
244 -8.026543 9 H s 254 7.637170 10 H s
72 -7.470788 3 C s 284 7.432855 13 H s
Vector 69 Occ=0.000000D+00 E= 2.065242D-01
MO Center= 5.7D-01, -1.6D-03, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.196938 1 C s 72 -14.876015 3 C s
130 -14.673319 5 C s 101 -13.377067 4 C s
159 9.880516 6 C s 102 8.942320 4 C px
160 8.904551 6 C px 44 8.788361 2 C px
43 7.134530 2 C s 104 -7.038044 4 C pz
Vector 70 Occ=0.000000D+00 E= 2.259097D-01
MO Center= -1.2D+00, -6.1D-02, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.329085 2 C s 159 -71.419399 6 C s
16 -34.661436 1 C py 103 -22.542042 4 C py
130 -20.077729 5 C s 161 -16.394592 6 C py
45 -15.121998 2 C py 160 14.509577 6 C px
72 13.950349 3 C s 73 12.813905 3 C px
Vector 71 Occ=0.000000D+00 E= 2.287592D-01
MO Center= -3.2D-02, -1.1D-02, 6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.497515 1 C s 101 45.445336 4 C s
72 -36.170685 3 C s 130 -33.056664 5 C s
43 -24.644091 2 C s 159 -19.891641 6 C s
15 14.347086 1 C px 102 -13.473172 4 C px
45 12.896861 2 C py 161 -10.037203 6 C py
Vector 72 Occ=0.000000D+00 E= 2.333347D-01
MO Center= -7.5D-01, -4.4D-02, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.477605 1 C s 101 13.101402 4 C s
130 -12.322607 5 C s 72 -10.375850 3 C s
159 -7.644837 6 C s 43 -5.516864 2 C s
104 5.513743 4 C pz 17 -5.382102 1 C pz
75 -4.576492 3 C pz 133 -4.477067 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.444565D-01
MO Center= -5.9D-01, 5.9D-02, -5.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 73.357323 3 C s 130 -68.417478 5 C s
44 -42.179776 2 C px 16 -41.051376 1 C py
160 39.975866 6 C px 43 -35.179706 2 C s
73 -34.252440 3 C px 159 30.027722 6 C s
131 29.401180 5 C px 103 17.744522 4 C py
Vector 74 Occ=0.000000D+00 E= 2.471772D-01
MO Center= 1.1D+00, -4.4D-02, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.167675 1 C s 101 -38.284048 4 C s
130 -32.310404 5 C s 159 23.954726 6 C s
131 21.363791 5 C px 160 19.744505 6 C px
72 -17.761219 3 C s 73 13.972859 3 C px
132 10.869452 5 C py 45 10.629568 2 C py
Vector 75 Occ=0.000000D+00 E= 2.571382D-01
MO Center= 2.4D-01, 2.0D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.080592 4 C s 159 -34.519390 6 C s
43 -28.930641 2 C s 131 -16.170053 5 C px
73 -15.207046 3 C px 160 -9.293550 6 C px
132 -8.978351 5 C py 44 -8.553009 2 C px
74 7.116446 3 C py 133 6.448853 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.698986D-01
MO Center= 1.7D+00, 4.9D-02, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.479021 4 C s 159 -16.592883 6 C s
43 -15.404851 2 C s 44 -7.990458 2 C px
74 6.954508 3 C py 132 -6.912297 5 C py
73 -6.802323 3 C px 102 -6.805289 4 C px
14 6.529090 1 C s 188 -5.275869 7 O s
Vector 77 Occ=0.000000D+00 E= 2.860641D-01
MO Center= 1.5D+00, 6.5D-02, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.021448 4 C s 14 38.712006 1 C s
159 -28.026262 6 C s 43 -27.465685 2 C s
102 -19.470832 4 C px 72 -17.390324 3 C s
130 -15.743879 5 C s 15 14.108765 1 C px
132 -11.661387 5 C py 74 10.863271 3 C py
Vector 78 Occ=0.000000D+00 E= 2.953693D-01
MO Center= 7.1D-01, -2.3D-02, -6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -58.786980 5 C s 72 57.422828 3 C s
16 -42.305005 1 C py 160 36.317607 6 C px
44 -32.773101 2 C px 45 -17.887282 2 C py
131 15.409904 5 C px 161 -14.772042 6 C py
73 -14.433591 3 C px 132 12.421979 5 C py
Vector 79 Occ=0.000000D+00 E= 3.102068D-01
MO Center= 1.2D+00, 7.6D-02, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.541726 4 C s 43 -17.992700 2 C s
14 -14.692133 1 C s 73 -11.828900 3 C px
97 -10.566094 4 C s 160 -9.493863 6 C px
159 -9.253476 6 C s 132 -9.090062 5 C py
131 -7.959233 5 C px 130 7.175389 5 C s
Vector 80 Occ=0.000000D+00 E= 3.127328D-01
MO Center= 2.7D-01, -1.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.166824 6 C s 130 -24.879076 5 C s
43 -21.928935 2 C s 131 21.369601 5 C px
72 17.568047 3 C s 73 -14.007997 3 C px
160 11.285221 6 C px 161 -10.055985 6 C py
101 -8.600244 4 C s 14 8.208425 1 C s
Vector 81 Occ=0.000000D+00 E= 3.154385D-01
MO Center= -9.9D-01, 5.1D-02, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.732726 1 C s 72 -24.586218 3 C s
45 15.537598 2 C py 130 -15.058095 5 C s
101 -13.976096 4 C s 73 13.377935 3 C px
43 12.703003 2 C s 44 11.879192 2 C px
161 -11.115644 6 C py 132 9.366868 5 C py
Vector 82 Occ=0.000000D+00 E= 3.259694D-01
MO Center= -7.0D-01, -4.0D-03, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.666155 5 C s 161 11.138711 6 C py
14 -9.644981 1 C s 45 -9.540860 2 C py
132 -8.100922 5 C py 15 -7.881075 1 C px
74 7.409639 3 C py 284 7.378044 13 H s
254 7.284859 10 H s 72 6.935442 3 C s
Vector 83 Occ=0.000000D+00 E= 3.310439D-01
MO Center= -4.8D-01, -2.7D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -47.598169 5 C s 72 44.562268 3 C s
44 -31.535343 2 C px 160 31.364896 6 C px
43 -31.199960 2 C s 159 28.036756 6 C s
16 -26.450177 1 C py 131 24.944081 5 C px
73 -24.692186 3 C px 103 13.907072 4 C py
Vector 84 Occ=0.000000D+00 E= 3.322880D-01
MO Center= -7.6D-02, -8.0D-02, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.406348 4 C s 14 34.190283 1 C s
72 -17.976341 3 C s 159 -17.800756 6 C s
15 15.760514 1 C px 130 -13.231344 5 C s
43 -12.187200 2 C s 102 -9.525138 4 C px
161 -8.496583 6 C py 244 8.330966 9 H s
Vector 85 Occ=0.000000D+00 E= 3.426577D-01
MO Center= 6.7D-01, 9.9D-02, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.769311 6 C s 43 36.084850 2 C s
103 -17.804739 4 C py 131 -16.744044 5 C px
73 14.823595 3 C px 130 10.519459 5 C s
72 -9.936885 3 C s 44 8.926927 2 C px
161 -8.740195 6 C py 45 -8.438423 2 C py
Vector 86 Occ=0.000000D+00 E= 3.561220D-01
MO Center= 1.7D+00, 6.5D-02, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.246512 4 C s 43 -7.198493 2 C s
14 3.358591 1 C s 191 -3.307625 7 O pz
73 -3.111312 3 C px 15 -3.079973 1 C px
189 3.045588 7 O px 159 -2.929936 6 C s
97 2.564509 4 C s 208 -2.275655 8 Na s
Vector 87 Occ=0.000000D+00 E= 3.765001D-01
MO Center= 4.4D-01, 3.1D-02, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.811601 1 C s 101 37.746256 4 C s
72 -18.734814 3 C s 15 18.365873 1 C px
159 -17.532282 6 C s 130 -16.678550 5 C s
43 -15.756892 2 C s 244 8.812848 9 H s
188 -8.022694 7 O s 45 7.875537 2 C py
Vector 88 Occ=0.000000D+00 E= 3.832892D-01
MO Center= -2.7D-01, -3.7D-02, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.234515 3 C s 43 -20.674135 2 C s
73 -19.685441 3 C px 159 18.784651 6 C s
14 -14.822525 1 C s 44 -14.153235 2 C px
103 13.137975 4 C py 131 11.723553 5 C px
16 -11.126464 1 C py 130 -10.886519 5 C s
Vector 89 Occ=0.000000D+00 E= 3.837099D-01
MO Center= 1.0D+00, 7.0D-02, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.206695 1 C s 130 -22.349643 5 C s
131 17.171575 5 C px 159 12.361508 6 C s
160 10.866977 6 C px 43 -9.586416 2 C s
15 8.864229 1 C px 274 -7.430974 12 H s
45 6.812950 2 C py 103 6.733227 4 C py
Vector 90 Occ=0.000000D+00 E= 4.130082D-01
MO Center= 8.4D-01, 4.2D-02, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.105088 4 C s 14 12.452453 1 C s
159 -8.224248 6 C s 188 -7.105375 7 O s
43 -6.445511 2 C s 72 -4.660846 3 C s
161 -4.643270 6 C py 45 4.042862 2 C py
97 -3.752522 4 C s 131 -3.706248 5 C px
Vector 91 Occ=0.000000D+00 E= 4.168962D-01
MO Center= -3.3D-01, -1.2D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.919681 2 C s 159 -11.222514 6 C s
45 -8.980055 2 C py 161 -8.420796 6 C py
103 -4.960897 4 C py 126 4.852335 5 C s
254 4.755218 10 H s 68 -4.615890 3 C s
284 -4.313645 13 H s 72 3.181913 3 C s
Vector 92 Occ=0.000000D+00 E= 4.474934D-01
MO Center= -9.3D-01, -2.6D-02, 5.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.885529 4 C s 14 13.083832 1 C s
159 -9.568088 6 C s 72 -8.158250 3 C s
43 -7.788145 2 C s 10 6.497029 1 C s
15 5.581050 1 C px 45 4.469762 2 C py
39 4.280553 2 C s 155 4.108921 6 C s
Vector 93 Occ=0.000000D+00 E= 4.492556D-01
MO Center= 1.7D+00, 3.1D-02, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.488753 5 C s 72 -28.061574 3 C s
16 16.460133 1 C py 44 16.222353 2 C px
160 -15.335469 6 C px 131 -15.113215 5 C px
73 14.676501 3 C px 43 13.683685 2 C s
159 -9.155718 6 C s 161 8.513491 6 C py
Vector 94 Occ=0.000000D+00 E= 4.514589D-01
MO Center= -2.6D-01, 3.7D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.786589 4 C s 14 27.769357 1 C s
102 -14.866019 4 C px 72 -14.736872 3 C s
159 -12.972453 6 C s 43 -10.031039 2 C s
15 9.335662 1 C px 45 8.908705 2 C py
130 -7.156365 5 C s 161 -6.838519 6 C py
Vector 95 Occ=0.000000D+00 E= 4.760288D-01
MO Center= 8.9D-01, 4.6D-02, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.635949 1 C s 101 14.409472 4 C s
102 -10.171529 4 C px 43 -7.772969 2 C s
130 -7.668595 5 C s 159 -7.490352 6 C s
72 -6.681215 3 C s 126 -4.522049 5 C s
68 -4.450109 3 C s 161 -3.884199 6 C py
Vector 96 Occ=0.000000D+00 E= 4.843311D-01
MO Center= -7.4D-01, -3.3D-02, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.699909 5 C s 72 10.562815 3 C s
16 -6.678141 1 C py 43 6.043713 2 C s
159 -5.687389 6 C s 155 5.183548 6 C s
39 -5.134804 2 C s 160 5.154621 6 C px
68 -5.056997 3 C s 126 4.973869 5 C s
Vector 97 Occ=0.000000D+00 E= 5.184675D-01
MO Center= -2.7D-01, -1.4D-02, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.618347 1 C s 130 -9.026333 5 C s
97 8.780939 4 C s 72 -7.603080 3 C s
188 -5.910776 7 O s 131 4.929293 5 C px
73 4.703030 3 C px 10 -4.554419 1 C s
160 4.202053 6 C px 45 4.102967 2 C py
center of mass
--------------
x = 0.53223591 y = 0.01725117 z = -0.16071213
moments of inertia (a.u.)
------------------
699.575754740391 -43.228409350749 707.170323301341
-43.228409350749 1801.421433701151 28.061873768269
707.170323301341 28.061873768269 1730.239699320207
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.100994 -9.380026 -9.380026 21.861046
1 0 1 0 0.058236 -0.272427 -0.272427 0.603090
1 0 0 1 -2.606395 0.912848 0.912848 -4.432092
2 2 0 0 -14.097868 -377.275368 -377.275368 740.452867
2 1 1 0 0.393181 -10.555870 -10.555870 21.504922
2 1 0 1 -16.980593 172.410519 172.410519 -361.801631
2 0 2 0 -34.042733 -111.761489 -111.761489 189.480244
2 0 1 1 -0.514995 7.019498 7.019498 -14.553990
2 0 0 2 -26.525052 -110.209990 -110.209990 193.894928
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.126167 -0.212604 1.739376 -0.002047 -0.000257 -0.000440
2 C -2.965141 2.119236 1.333932 0.001584 0.001748 -0.001008
3 C -0.475681 2.263243 0.523765 -0.001428 -0.001969 -0.001867
4 C 0.992103 0.070335 0.094961 -0.000684 -0.000455 0.002794
5 C -0.219853 -2.270525 0.526812 -0.000739 0.001915 -0.001831
6 C -2.712733 -2.399114 1.331953 0.001760 -0.000831 -0.001292
7 O 3.349900 0.203971 -0.684429 0.002930 0.000172 -0.000686
8 Na 5.859171 0.195922 -3.511064 -0.000365 -0.000071 -0.000541
9 H -6.049287 -0.320901 2.421240 0.000226 0.000021 0.001048
10 H -4.019662 3.838623 1.687206 -0.000701 -0.000462 0.000680
11 H 0.423011 4.086353 0.280318 0.000043 0.000093 0.001267
12 H 0.872139 -3.986410 0.287746 0.000079 -0.000322 0.001249
13 H -3.570398 -4.224899 1.683745 -0.000659 0.000418 0.000628
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 169.30 |
----------------------------------------
| WALL | 0.15 | 169.69 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -469.30240187 -2.0D-04 0.00204 0.00040 0.05235 0.19753 24219.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39505 0.00029
2 Stretch 1 6 1.39452 0.00037
3 Stretch 1 9 1.08127 0.00014
4 Stretch 2 3 1.38747 -0.00023
5 Stretch 2 10 1.08360 0.00009
6 Stretch 3 4 1.41471 0.00016
7 Stretch 3 11 1.08328 -0.00005
8 Stretch 4 5 1.41350 -0.00061
9 Stretch 4 7 1.31599 0.00204
10 Stretch 4 8 3.20611 0.00092
11 Stretch 5 6 1.38794 -0.00008
12 Stretch 5 12 1.08370 0.00017
13 Stretch 6 13 1.08357 0.00001
14 Stretch 7 8 2.00015 -0.00079
15 Bend 1 2 3 120.94800 -0.00021
16 Bend 1 2 10 119.29939 -0.00043
17 Bend 1 6 5 121.10186 0.00017
18 Bend 1 6 13 119.24850 -0.00058
19 Bend 2 1 6 118.28848 -0.00054
20 Bend 2 1 9 120.84442 0.00026
21 Bend 2 3 4 121.72221 0.00056
22 Bend 2 3 11 120.16461 -0.00047
23 Bend 3 2 10 119.74553 0.00064
24 Bend 3 4 5 116.34689 -0.00034
25 Bend 3 4 7 121.78448 0.00020
26 Bend 3 4 8 121.29945 0.00016
27 Bend 4 3 11 118.06093 -0.00011
28 Bend 4 5 6 121.59004 0.00036
29 Bend 4 5 12 118.25964 0.00005
30 Bend 4 7 8 149.73232 -0.00060
31 Bend 4 8 7 11.94019 0.00049
32 Bend 5 4 7 121.86609 0.00014
33 Bend 5 4 8 118.61207 0.00009
34 Bend 5 6 13 119.64055 0.00041
35 Bend 6 1 9 120.82553 0.00027
36 Bend 6 5 12 120.10357 -0.00042
37 Bend 7 4 8 18.32749 0.00012
38 Torsion 1 2 3 4 -0.50583 -0.00009
39 Torsion 1 2 3 11 -177.82562 0.00026
40 Torsion 1 6 5 4 0.21753 0.00002
41 Torsion 1 6 5 12 177.68723 -0.00029
42 Torsion 2 1 6 5 -0.44385 0.00006
43 Torsion 2 1 6 13 178.45476 -0.00021
44 Torsion 2 3 4 5 0.25692 0.00016
45 Torsion 2 3 4 7 179.68729 0.00010
46 Torsion 2 3 4 8 158.15503 -0.00008
47 Torsion 3 2 1 6 0.58515 -0.00003
48 Torsion 3 2 1 9 178.25899 -0.00036
49 Torsion 3 4 5 6 -0.11406 -0.00013
50 Torsion 3 4 5 12 -177.62886 0.00019
51 Torsion 3 4 7 8 -94.18446 0.00003
52 Torsion 3 4 8 7 97.17676 0.00018
53 Torsion 4 3 2 10 178.51976 -0.00033
54 Torsion 4 5 6 13 -178.67681 0.00030
55 Torsion 5 4 3 11 177.63101 -0.00019
56 Torsion 5 4 7 8 85.21450 -0.00005
57 Torsion 5 4 8 7 -105.40944 -0.00016
58 Torsion 5 6 1 9 -178.11815 0.00039
59 Torsion 6 1 2 10 -178.44472 0.00020
60 Torsion 6 5 4 7 -179.54393 -0.00006
61 Torsion 6 5 4 8 -158.63151 0.00009
62 Torsion 7 4 3 11 -2.93862 -0.00025
63 Torsion 7 4 5 12 2.94126 0.00025
64 Torsion 8 4 3 11 -24.47088 -0.00043
65 Torsion 8 4 5 12 23.85369 0.00040
66 Torsion 9 1 2 10 -0.77088 -0.00012
67 Torsion 9 1 6 13 0.78045 0.00012
68 Torsion 10 2 3 11 1.19996 0.00001
69 Torsion 12 5 6 13 -1.20711 -0.00001
Taking step in negative mode 1 eval=-2.3D-01 grad=-2.2D-03 step= 9.4D-03
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.91949E-07
Largest S eigenvalue : 8.21898E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.92D-07 8.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 24157.9
Time prior to 1st pass: 24157.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3023892705 -8.05D+02 2.78D-04 6.01D-04 24222.3
d= 0,ls=0.0,diis 2 -469.3024844461 -9.52D-05 3.71D-05 5.10D-05 24286.7
d= 0,ls=0.0,diis 3 -469.3024766967 7.75D-06 2.38D-05 1.43D-04 24351.1
d= 0,ls=0.0,diis 4 -469.3024895084 -1.28D-05 6.92D-06 1.56D-06 24415.5
d= 0,ls=0.0,diis 5 -469.3024896408 -1.32D-07 2.08D-06 4.42D-07 24479.9
Total DFT energy = -469.302489640831
One electron energy = -1312.434366342900
Coulomb energy = 564.873984352217
Exchange-Corr. energy = -57.622722598125
Nuclear repulsion energy = 335.880614947976
Numeric. integr. density = 59.999972947660
Total iterative time = 321.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247076D+00
MO Center= 3.1D+00, 1.1D-01, -1.9D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658543 8 Na s 207 0.455478 8 Na s
205 -0.276334 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184095D+00
MO Center= 3.1D+00, 1.1D-01, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.466434 8 Na pz 213 0.426867 8 Na px
212 0.348361 8 Na pz 210 0.318627 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183850D+00
MO Center= 3.1D+00, 1.1D-01, -1.9D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.632375 8 Na py 211 0.472105 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181700D+00
MO Center= 3.1D+00, 1.0D-01, -1.8D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.464759 8 Na px 215 -0.425518 8 Na pz
210 0.348142 8 Na px 212 -0.318873 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.381750D-01
MO Center= 1.4D+00, 8.3D-02, -2.6D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.473527 7 O s 184 0.373248 7 O s
93 0.195447 4 C s 176 -0.163599 7 O s
97 0.151434 4 C s
Vector 14 Occ=2.000000D+00 E=-7.973754D-01
MO Center= -1.0D+00, -4.9D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234881 2 C s 151 0.235196 6 C s
6 0.232233 1 C s 64 0.180372 3 C s
122 0.180409 5 C s
Vector 15 Occ=2.000000D+00 E=-7.009106D-01
MO Center= -8.5D-01, -3.8D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254821 2 C s 151 -0.254466 6 C s
64 0.246618 3 C s 122 -0.246640 5 C s
Vector 16 Occ=2.000000D+00 E=-6.755113D-01
MO Center= -8.2D-01, -3.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291107 1 C s 93 -0.230381 4 C s
64 -0.188455 3 C s 122 -0.188454 5 C s
180 0.163690 7 O s
Vector 17 Occ=2.000000D+00 E=-5.619160D-01
MO Center= -7.4D-01, -3.1D-02, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207556 2 C s 151 -0.205968 6 C s
64 -0.202316 3 C s 122 0.203214 5 C s
Vector 18 Occ=2.000000D+00 E=-5.414996D-01
MO Center= -7.9D-01, -3.9D-02, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.243283 4 C s 6 0.217034 1 C s
Vector 19 Occ=2.000000D+00 E=-4.673905D-01
MO Center= -1.0D+00, -5.0D-02, 5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152857 1 C px
Vector 20 Occ=2.000000D+00 E=-4.164125D-01
MO Center= -3.2D-01, 8.8D-03, 3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.165822 7 O px 93 0.164513 4 C s
Vector 21 Occ=2.000000D+00 E=-4.157260D-01
MO Center= -6.7D-01, -4.9D-02, 4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185248 4 C py 8 0.166944 1 C py
152 0.163648 6 C px 36 -0.150202 2 C px
65 0.150752 3 C px
Vector 22 Occ=2.000000D+00 E=-3.798943D-01
MO Center= -4.9D-03, 5.7D-03, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.207752 7 O px 94 0.199533 4 C px
185 -0.183785 7 O px
Vector 23 Occ=2.000000D+00 E=-3.763920D-01
MO Center= -8.9D-01, -4.0D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.157349 6 C py
Vector 24 Occ=2.000000D+00 E=-3.476148D-01
MO Center= 2.3D-01, 2.0D-02, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.207748 4 C pz 183 0.183608 7 O pz
187 0.165650 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.197706D-01
MO Center= -1.1D+00, -5.5D-02, 5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172874 1 C px 152 -0.155873 6 C px
36 -0.153160 2 C px 123 0.150103 5 C px
Vector 26 Occ=2.000000D+00 E=-3.078190D-01
MO Center= -6.8D-01, -2.3D-02, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182080 1 C py 37 -0.155199 2 C py
153 -0.150041 6 C py
Vector 27 Occ=2.000000D+00 E=-2.801142D-01
MO Center= -3.7D-01, -1.3D-02, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225067 7 O pz 187 0.211340 7 O pz
9 -0.179375 1 C pz 179 0.155599 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.143807D-01
MO Center= 1.2D+00, 7.3D-02, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.373841 7 O py 182 0.364088 7 O py
178 0.255325 7 O py 99 -0.241232 4 C py
Vector 29 Occ=2.000000D+00 E=-2.119094D-01
MO Center= -7.2D-01, -3.0D-02, 4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.189131 3 C pz 125 -0.189218 5 C pz
38 0.182614 2 C pz 154 -0.182442 6 C pz
71 0.153461 3 C pz 129 -0.153598 5 C pz
42 0.151144 2 C pz 158 -0.150756 6 C pz
Vector 30 Occ=2.000000D+00 E=-1.612896D-01
MO Center= -1.2D-01, 3.7D-04, 2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.222326 7 O pz 187 0.221997 7 O pz
9 0.191944 1 C pz 13 0.184677 1 C pz
101 0.160191 4 C s 67 -0.154569 3 C pz
125 -0.154808 5 C pz 179 0.153951 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.846127D-02
MO Center= 3.8D+00, 1.1D-01, -2.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.995190 8 Na s 101 -0.399218 4 C s
14 -0.378608 1 C s 209 0.325618 8 Na s
207 -0.204674 8 Na s 43 0.192126 2 C s
159 0.186274 6 C s 188 -0.185821 7 O s
102 0.165209 4 C px 130 0.153165 5 C s
Vector 32 Occ=0.000000D+00 E=-9.594410D-03
MO Center= 3.5D+00, 8.8D-02, -2.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.258594 2 C s 159 -1.246002 6 C s
72 0.978933 3 C s 130 -0.912783 5 C s
264 -0.834189 11 H s 274 0.835929 12 H s
74 0.784791 3 C py 16 -0.774918 1 C py
132 0.751584 5 C py 45 -0.747634 2 C py
Vector 33 Occ=0.000000D+00 E=-7.576950D-03
MO Center= 3.3D+00, 9.8D-02, -2.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.589255 1 C s 102 -0.799807 4 C px
101 0.789794 4 C s 72 -0.707612 3 C s
130 -0.697948 5 C s 159 -0.409848 6 C s
73 0.394649 3 C px 131 0.348686 5 C px
43 -0.345566 2 C s 45 0.344179 2 C py
Vector 34 Occ=0.000000D+00 E=-1.114039D-03
MO Center= 5.9D+00, 1.3D-01, -4.5D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.568775 1 C s 102 -1.056640 4 C px
209 0.973853 8 Na s 225 -0.936181 8 Na s
72 -0.721934 3 C s 208 0.664085 8 Na s
226 -0.650886 8 Na px 130 -0.646952 5 C s
228 0.569852 8 Na pz 101 0.532850 4 C s
Vector 35 Occ=0.000000D+00 E= 5.979976D-03
MO Center= 8.5D-01, 8.2D-02, 9.5D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.928009 1 C s 102 -1.194292 4 C px
225 1.150858 8 Na s 72 -1.113666 3 C s
130 -1.106734 5 C s 101 0.899709 4 C s
159 -0.837024 6 C s 15 0.732580 1 C px
43 -0.708549 2 C s 73 0.561161 3 C px
Vector 36 Occ=0.000000D+00 E= 1.756905D-02
MO Center= 2.9D+00, 9.5D-02, -1.8D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.746602 5 C s 72 1.721612 3 C s
227 -1.646575 8 Na py 223 1.364174 8 Na py
43 -1.064969 2 C s 73 -0.964284 3 C px
159 0.927180 6 C s 131 0.902009 5 C px
44 -0.887390 2 C px 160 0.868919 6 C px
Vector 37 Occ=0.000000D+00 E= 1.871543D-02
MO Center= 3.1D+00, 1.0D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.373410 8 Na px 222 1.320552 8 Na px
14 1.132769 1 C s 228 -0.919525 8 Na pz
72 -0.636545 3 C s 101 0.553456 4 C s
224 0.527428 8 Na pz 102 -0.496791 4 C px
73 0.492037 3 C px 97 0.478763 4 C s
Vector 38 Occ=0.000000D+00 E= 2.352857D-02
MO Center= 1.2D+00, 4.9D-02, -1.1D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.007707 1 C s 102 -2.364676 4 C px
130 -1.838656 5 C s 72 -1.759053 3 C s
224 1.659105 8 Na pz 45 1.390369 2 C py
161 -1.306152 6 C py 244 -1.265497 9 H s
228 -1.186894 8 Na pz 254 -1.108042 10 H s
Vector 39 Occ=0.000000D+00 E= 2.928078D-02
MO Center= -7.0D-01, -3.4D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.604529 5 C pz 75 0.586596 3 C pz
162 0.516472 6 C pz 46 -0.499143 2 C pz
44 -0.397883 2 C px 223 0.371714 8 Na py
160 0.360923 6 C px 264 -0.356079 11 H s
274 0.335926 12 H s 284 0.333157 13 H s
Vector 40 Occ=0.000000D+00 E= 3.488929D-02
MO Center= -3.5D-01, -2.5D-01, 1.2D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.623239 6 C s 284 -3.423384 13 H s
43 -3.139247 2 C s 254 3.039080 10 H s
274 -3.037995 12 H s 130 3.003472 5 C s
264 3.016490 11 H s 72 -2.910033 3 C s
44 2.655146 2 C px 16 2.626717 1 C py
Vector 41 Occ=0.000000D+00 E= 3.621429D-02
MO Center= 5.1D-01, 1.5D-01, -4.5D-01, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.664045 2 C s 244 -3.583881 9 H s
101 -3.549356 4 C s 159 2.955099 6 C s
15 -2.552437 1 C px 254 -2.168011 10 H s
132 1.720282 5 C py 284 -1.564444 13 H s
226 -1.414441 8 Na px 74 -1.320875 3 C py
Vector 42 Occ=0.000000D+00 E= 4.721035D-02
MO Center= -1.1D-01, 2.6D-02, 3.2D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.993254 4 C s 14 6.499321 1 C s
15 5.704117 1 C px 274 -5.261305 12 H s
264 -5.071739 11 H s 244 4.694354 9 H s
43 -4.347882 2 C s 159 -4.364702 6 C s
132 -3.887894 5 C py 74 3.785314 3 C py
Vector 43 Occ=0.000000D+00 E= 4.964271D-02
MO Center= -6.2D-01, -3.2D-02, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.427719 1 C s 102 -1.418918 4 C px
104 1.414658 4 C pz 72 -1.276822 3 C s
130 -1.029171 5 C s 101 -1.013296 4 C s
73 0.897187 3 C px 75 -0.831234 3 C pz
17 0.817319 1 C pz 133 -0.774776 5 C pz
Vector 44 Occ=0.000000D+00 E= 5.809271D-02
MO Center= -5.5D-01, -6.7D-03, 4.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.400747 2 C s 159 -10.333107 6 C s
274 7.451098 12 H s 264 -7.362726 11 H s
131 -7.083337 5 C px 73 6.688558 3 C px
103 -5.659056 4 C py 284 -5.621327 13 H s
254 5.357575 10 H s 44 5.071210 2 C px
Vector 45 Occ=0.000000D+00 E= 6.297030D-02
MO Center= 1.9D+00, 1.1D-01, -1.4D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.279761 9 H s 254 -3.691404 10 H s
14 3.616521 1 C s 15 3.594079 1 C px
102 -3.379661 4 C px 284 -3.353047 13 H s
101 3.133964 4 C s 72 -2.828280 3 C s
45 2.808298 2 C py 130 -2.747710 5 C s
Vector 46 Occ=0.000000D+00 E= 7.835895D-02
MO Center= 7.3D-01, -3.2D-01, -9.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 4.069596 12 H s 284 -4.085443 13 H s
254 -3.771241 10 H s 244 3.744071 9 H s
159 3.537570 6 C s 101 -3.194540 4 C s
130 -3.095046 5 C s 264 3.104700 11 H s
132 2.931725 5 C py 209 -2.828343 8 Na s
Vector 47 Occ=0.000000D+00 E= 7.896702D-02
MO Center= 2.7D+00, 3.4D-01, -1.9D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.875433 2 C s 264 2.596541 11 H s
223 -2.425297 8 Na py 72 -2.384500 3 C s
254 -2.271884 10 H s 74 -1.918261 3 C py
244 1.888602 9 H s 101 -1.751358 4 C s
284 -1.675879 13 H s 45 1.604324 2 C py
Vector 48 Occ=0.000000D+00 E= 8.052345D-02
MO Center= 3.0D+00, 1.1D-01, -1.5D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.488185 9 H s 254 -2.118047 10 H s
284 -2.103131 13 H s 15 1.908360 1 C px
222 -1.820646 8 Na px 130 -1.724885 5 C s
224 -1.713250 8 Na pz 264 1.693097 11 H s
14 1.677170 1 C s 72 -1.667588 3 C s
Vector 49 Occ=0.000000D+00 E= 9.177798D-02
MO Center= 7.8D-01, 2.8D-02, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.955337 1 C s 72 -8.032429 3 C s
102 -7.232258 4 C px 130 -7.242501 5 C s
45 4.059576 2 C py 73 3.715309 3 C px
161 -3.543912 6 C py 104 3.271517 4 C pz
131 3.206679 5 C px 15 2.897483 1 C px
Vector 50 Occ=0.000000D+00 E= 9.797616D-02
MO Center= -1.8D-01, -2.7D-02, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.880895 4 C s 14 6.345203 1 C s
159 -2.772740 6 C s 130 -2.505685 5 C s
284 -2.403084 13 H s 43 -2.387932 2 C s
254 -2.292360 10 H s 15 2.210152 1 C px
72 -2.164915 3 C s 161 -2.001778 6 C py
Vector 51 Occ=0.000000D+00 E= 1.049635D-01
MO Center= 1.9D+00, 6.1D-02, -1.8D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.479473 4 C s 159 -4.667664 6 C s
14 4.202164 1 C s 43 -4.185136 2 C s
209 3.877266 8 Na s 102 -3.266366 4 C px
188 2.480333 7 O s 130 -2.405663 5 C s
222 -2.133304 8 Na px 72 -2.063984 3 C s
Vector 52 Occ=0.000000D+00 E= 1.088236D-01
MO Center= -3.7D-01, -1.1D-02, 6.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.686026 2 C s 159 -3.521164 6 C s
130 -2.533406 5 C s 16 -2.289009 1 C py
72 2.283466 3 C s 132 1.549912 5 C py
45 -1.467957 2 C py 74 1.470856 3 C py
161 -1.452781 6 C py 103 -1.334936 4 C py
Vector 53 Occ=0.000000D+00 E= 1.176428D-01
MO Center= 7.8D-02, -1.5D-03, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.779476 1 C s 101 12.789848 4 C s
72 -9.024333 3 C s 130 -9.027917 5 C s
102 -8.570169 4 C px 15 5.689726 1 C px
159 -5.632290 6 C s 43 -5.517861 2 C s
45 4.807280 2 C py 161 -4.405349 6 C py
Vector 54 Occ=0.000000D+00 E= 1.302711D-01
MO Center= -1.0D+00, 3.5D-02, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.282029 6 C s 43 -4.263544 2 C s
103 3.785762 4 C py 160 3.787923 6 C px
44 -3.557740 2 C px 72 3.570846 3 C s
284 2.460968 13 H s 130 -2.367704 5 C s
101 -2.116300 4 C s 254 -2.059002 10 H s
Vector 55 Occ=0.000000D+00 E= 1.370516D-01
MO Center= -1.3D+00, -1.3D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.095038 4 C s 43 -20.025259 2 C s
159 -19.711496 6 C s 15 9.318891 1 C px
132 -8.090444 5 C py 244 8.045728 9 H s
74 7.158325 3 C py 14 7.062928 1 C s
73 -6.733498 3 C px 131 -5.918084 5 C px
Vector 56 Occ=0.000000D+00 E= 1.461764D-01
MO Center= 1.0D-01, 1.5D-02, -3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.389009 5 C s 72 -10.852724 3 C s
16 7.359492 1 C py 160 -6.858781 6 C px
44 6.449782 2 C px 132 -4.039512 5 C py
162 3.901405 6 C pz 74 -3.827368 3 C py
46 -3.682335 2 C pz 159 3.002043 6 C s
Vector 57 Occ=0.000000D+00 E= 1.474735D-01
MO Center= -1.4D+00, -2.8D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.670119 2 C px 130 8.100658 5 C s
160 -7.905026 6 C px 284 -7.920037 13 H s
72 -7.662482 3 C s 254 7.462206 10 H s
16 6.744879 1 C py 161 -6.505232 6 C py
45 -5.206764 2 C py 103 -2.920694 4 C py
Vector 58 Occ=0.000000D+00 E= 1.486613D-01
MO Center= -1.8D+00, 1.4D-01, 5.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.376204 1 C px 244 6.058577 9 H s
254 4.214630 10 H s 14 -3.526870 1 C s
159 -3.304689 6 C s 45 -3.110423 2 C py
284 2.787960 13 H s 132 -2.705845 5 C py
74 2.604520 3 C py 17 -2.502741 1 C pz
Vector 59 Occ=0.000000D+00 E= 1.523119D-01
MO Center= -5.7D-01, -1.3D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.791114 1 C s 101 20.618875 4 C s
130 -17.135215 5 C s 72 -14.858104 3 C s
43 -11.390903 2 C s 15 10.852007 1 C px
102 -8.874247 4 C px 45 8.027924 2 C py
161 -7.172753 6 C py 244 6.221677 9 H s
Vector 60 Occ=0.000000D+00 E= 1.578846D-01
MO Center= 2.2D-01, -1.1D+00, 6.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.313843 2 C s 159 -43.526894 6 C s
131 -25.769093 5 C px 130 25.043873 5 C s
72 -23.961969 3 C s 73 21.507961 3 C px
44 16.539481 2 C px 103 -16.093904 4 C py
160 -15.132327 6 C px 274 13.041048 12 H s
Vector 61 Occ=0.000000D+00 E= 1.584291D-01
MO Center= 2.2D-01, 1.2D+00, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.698863 6 C s 14 -14.832607 1 C s
43 -14.691942 2 C s 73 -13.898470 3 C px
72 12.802643 3 C s 264 10.450998 11 H s
101 -9.460054 4 C s 15 -8.628523 1 C px
160 6.547826 6 C px 74 -6.171318 3 C py
Vector 62 Occ=0.000000D+00 E= 1.625568D-01
MO Center= -8.3D-01, -8.5D-02, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.476191 1 C pz 14 3.360569 1 C s
43 2.677094 2 C s 72 -2.520275 3 C s
46 -2.476828 2 C pz 162 -2.332715 6 C pz
101 -2.308742 4 C s 102 2.076155 4 C px
274 1.922447 12 H s 131 -1.774859 5 C px
Vector 63 Occ=0.000000D+00 E= 1.672573D-01
MO Center= -5.8D-01, -3.9D-02, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.643347 6 C s 43 -5.001721 2 C s
74 3.513051 3 C py 132 3.307667 5 C py
44 -2.402203 2 C px 103 -2.067394 4 C py
160 1.992233 6 C px 126 -1.955468 5 C s
68 1.879915 3 C s 155 -1.570908 6 C s
Vector 64 Occ=0.000000D+00 E= 1.693601D-01
MO Center= -2.9D-01, 1.2D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.595942 4 C pz 15 -4.383256 1 C px
73 -4.284674 3 C px 75 -4.158052 3 C pz
133 -4.132292 5 C pz 102 3.823508 4 C px
46 3.747324 2 C pz 131 -3.309430 5 C px
162 3.113827 6 C pz 160 3.031377 6 C px
Vector 65 Occ=0.000000D+00 E= 1.823698D-01
MO Center= -3.3D-01, 1.7D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.290023 3 C py 45 9.794636 2 C py
132 -8.832804 5 C py 161 8.379690 6 C py
103 7.255758 4 C py 264 7.076037 11 H s
274 -6.457384 12 H s 72 -5.078868 3 C s
159 4.999343 6 C s 254 -4.862525 10 H s
Vector 66 Occ=0.000000D+00 E= 1.866235D-01
MO Center= -2.2D-01, -1.5D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.627774 1 C s 130 -12.961993 5 C s
72 -12.229781 3 C s 101 -11.006525 4 C s
161 -9.631696 6 C py 45 9.510590 2 C py
132 8.272947 5 C py 159 7.341289 6 C s
74 -6.332440 3 C py 160 6.017181 6 C px
Vector 67 Occ=0.000000D+00 E= 1.931024D-01
MO Center= 7.7D-01, -6.4D-02, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.375074 5 C s 72 -12.133171 3 C s
16 11.946936 1 C py 160 -10.747376 6 C px
44 9.042261 2 C px 131 -5.461839 5 C px
73 4.601397 3 C px 103 -3.785773 4 C py
133 3.494707 5 C pz 75 -3.117577 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.953945D-01
MO Center= -1.7D+00, -2.8D-02, 7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.454340 1 C s 101 -17.977352 4 C s
44 12.634884 2 C px 160 11.305574 6 C px
159 8.625852 6 C s 15 -8.575914 1 C px
244 -8.027341 9 H s 254 7.658787 10 H s
284 7.462109 13 H s 72 -7.198725 3 C s
Vector 69 Occ=0.000000D+00 E= 2.069241D-01
MO Center= 5.6D-01, -4.0D-03, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.118184 1 C s 72 -15.772155 3 C s
130 -15.639530 5 C s 101 -11.981924 4 C s
159 9.215617 6 C s 160 8.918379 6 C px
44 8.748272 2 C px 102 8.533906 4 C px
45 7.177247 2 C py 104 -6.930825 4 C pz
Vector 70 Occ=0.000000D+00 E= 2.260073D-01
MO Center= -1.2D+00, -6.2D-02, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 73.986807 2 C s 159 -71.158959 6 C s
16 -35.213794 1 C py 103 -22.186745 4 C py
130 -20.820824 5 C s 161 -16.538969 6 C py
45 -15.234528 2 C py 160 15.045095 6 C px
72 14.467335 3 C s 73 12.417664 3 C px
Vector 71 Occ=0.000000D+00 E= 2.294304D-01
MO Center= -7.5D-03, -7.9D-03, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 70.284065 1 C s 101 44.544454 4 C s
72 -35.215233 3 C s 130 -31.554979 5 C s
43 -24.684147 2 C s 159 -19.397934 6 C s
15 13.950091 1 C px 102 -13.405756 4 C px
45 12.611009 2 C py 161 -9.488660 6 C py
Vector 72 Occ=0.000000D+00 E= 2.336463D-01
MO Center= -7.3D-01, -4.2D-02, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.847011 1 C s 101 17.484627 4 C s
130 -15.116520 5 C s 72 -13.550728 3 C s
159 -9.772942 6 C s 43 -7.914311 2 C s
104 6.066824 4 C pz 17 -5.656604 1 C pz
45 5.264638 2 C py 102 -5.216985 4 C px
Vector 73 Occ=0.000000D+00 E= 2.445516D-01
MO Center= -5.8D-01, 6.7D-02, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 73.365550 3 C s 130 -68.120471 5 C s
44 -41.960912 2 C px 16 -40.359664 1 C py
160 39.343062 6 C px 43 -36.109207 2 C s
73 -34.169590 3 C px 159 30.385668 6 C s
131 28.934543 5 C px 103 17.542275 4 C py
Vector 74 Occ=0.000000D+00 E= 2.471923D-01
MO Center= 1.1D+00, -5.1D-02, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.464637 1 C s 101 -39.058184 4 C s
130 -32.613582 5 C s 159 24.872611 6 C s
131 21.770534 5 C px 160 20.147697 6 C px
72 -16.558621 3 C s 73 13.642507 3 C px
132 11.013617 5 C py 45 10.465592 2 C py
Vector 75 Occ=0.000000D+00 E= 2.575063D-01
MO Center= 2.3D-01, 2.1D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.730394 4 C s 159 -34.830470 6 C s
43 -29.265564 2 C s 131 -16.110739 5 C px
73 -15.024243 3 C px 160 -9.573385 6 C px
132 -9.229981 5 C py 44 -8.651337 2 C px
74 7.266749 3 C py 133 6.597763 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.695726D-01
MO Center= 1.7D+00, 4.8D-02, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.921867 4 C s 159 -16.266653 6 C s
43 -14.997834 2 C s 44 -7.833057 2 C px
132 -6.977607 5 C py 74 6.931215 3 C py
102 -6.896545 4 C px 14 6.670922 1 C s
73 -6.420467 3 C px 188 -5.155761 7 O s
Vector 77 Occ=0.000000D+00 E= 2.864292D-01
MO Center= 1.5D+00, 6.4D-02, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 54.185109 4 C s 14 40.768383 1 C s
159 -27.114948 6 C s 43 -26.556978 2 C s
102 -19.852463 4 C px 72 -18.660675 3 C s
130 -15.980615 5 C s 15 14.100933 1 C px
132 -11.438949 5 C py 74 10.474678 3 C py
Vector 78 Occ=0.000000D+00 E= 2.958536D-01
MO Center= 7.0D-01, -1.8D-02, -6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -59.166608 5 C s 72 57.575396 3 C s
16 -42.510556 1 C py 160 36.278967 6 C px
44 -32.817725 2 C px 45 -17.927447 2 C py
131 15.195820 5 C px 161 -14.824041 6 C py
73 -14.172267 3 C px 132 12.233188 5 C py
Vector 79 Occ=0.000000D+00 E= 3.110629D-01
MO Center= 1.1D+00, 9.1D-02, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.747286 4 C s 43 -19.309193 2 C s
14 -14.560163 1 C s 73 -12.788806 3 C px
97 -10.526930 4 C s 132 -9.081247 5 C py
160 -8.758186 6 C px 159 -8.248519 6 C s
72 7.837173 3 C s 44 -7.370211 2 C px
Vector 80 Occ=0.000000D+00 E= 3.126380D-01
MO Center= 3.4D-01, -1.9D-01, 8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.742673 6 C s 130 -26.567444 5 C s
131 22.056354 5 C px 43 -21.472239 2 C s
72 18.259666 3 C s 73 -13.771466 3 C px
160 12.361702 6 C px 161 -10.298092 6 C py
101 -9.560021 4 C s 14 9.257185 1 C s
Vector 81 Occ=0.000000D+00 E= 3.155940D-01
MO Center= -9.9D-01, 4.5D-02, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.218120 1 C s 72 -24.837979 3 C s
45 15.669571 2 C py 130 -14.607111 5 C s
101 -14.201705 4 C s 73 13.295670 3 C px
43 12.992637 2 C s 44 11.917351 2 C px
161 -11.269681 6 C py 132 9.590173 5 C py
Vector 82 Occ=0.000000D+00 E= 3.262523D-01
MO Center= -7.0D-01, 1.9D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.980941 5 C s 161 10.943330 6 C py
14 -9.578750 1 C s 45 -9.406246 2 C py
15 -8.255190 1 C px 132 -7.729462 5 C py
254 7.316912 10 H s 284 7.232259 13 H s
74 7.032153 3 C py 72 6.465163 3 C s
Vector 83 Occ=0.000000D+00 E= 3.311089D-01
MO Center= -3.7D-01, -2.9D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -45.855180 5 C s 72 42.907157 3 C s
44 -30.243946 2 C px 160 30.175991 6 C px
43 -28.609160 2 C s 16 -25.716770 1 C py
159 25.635501 6 C s 131 23.242566 5 C px
73 -22.944530 3 C px 103 12.553348 4 C py
Vector 84 Occ=0.000000D+00 E= 3.321773D-01
MO Center= -4.6D-02, -8.2D-02, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.714467 1 C s 101 33.438480 4 C s
72 -17.821500 3 C s 159 -17.183306 6 C s
15 15.484699 1 C px 130 -12.666449 5 C s
43 -12.043108 2 C s 102 -9.209521 4 C px
161 -8.162511 6 C py 244 8.188596 9 H s
Vector 85 Occ=0.000000D+00 E= 3.425028D-01
MO Center= 5.1D-01, 9.4D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -39.489591 6 C s 43 37.591488 2 C s
103 -18.348394 4 C py 131 -17.941515 5 C px
73 16.154114 3 C px 130 13.063691 5 C s
72 -12.803723 3 C s 44 10.500907 2 C px
160 -9.749063 6 C px 161 -8.992639 6 C py
Vector 86 Occ=0.000000D+00 E= 3.560609D-01
MO Center= 1.7D+00, 6.4D-02, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.047896 4 C s 43 -7.451780 2 C s
14 4.533390 1 C s 159 -3.452965 6 C s
191 -3.333110 7 O pz 189 3.160770 7 O px
73 -2.857622 3 C px 15 -2.773295 1 C px
97 2.601669 4 C s 130 -2.398507 5 C s
Vector 87 Occ=0.000000D+00 E= 3.770042D-01
MO Center= 2.4D-01, 2.6D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 41.604145 1 C s 101 38.029842 4 C s
72 -20.271824 3 C s 15 19.363189 1 C px
130 -18.350772 5 C s 159 -17.572609 6 C s
43 -15.951929 2 C s 244 9.221024 9 H s
45 8.595431 2 C py 161 -8.070576 6 C py
Vector 88 Occ=0.000000D+00 E= 3.829999D-01
MO Center= 1.7D+00, 5.1D-02, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.219686 1 C s 72 -15.869708 3 C s
73 11.784020 3 C px 130 -9.412027 5 C s
15 7.587565 1 C px 44 7.559269 2 C px
43 6.633969 2 C s 131 6.286047 5 C px
101 -4.991939 4 C s 161 -4.880354 6 C py
Vector 89 Occ=0.000000D+00 E= 3.839868D-01
MO Center= -7.9D-01, -1.3D-02, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.881174 6 C s 43 22.426311 2 C s
130 21.896794 5 C s 131 -19.558421 5 C px
72 -16.886371 3 C s 73 15.308525 3 C px
103 -14.479014 4 C py 160 -13.291510 6 C px
44 11.915425 2 C px 16 11.488321 1 C py
Vector 90 Occ=0.000000D+00 E= 4.130400D-01
MO Center= 8.0D-01, 3.7D-02, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.334325 4 C s 14 12.162484 1 C s
159 -7.890213 6 C s 188 -6.986310 7 O s
43 -6.045706 2 C s 161 -4.742337 6 C py
72 -4.427754 3 C s 45 4.039595 2 C py
97 -3.725035 4 C s 130 -3.644802 5 C s
Vector 91 Occ=0.000000D+00 E= 4.172215D-01
MO Center= -3.1D-01, -1.3D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.829377 2 C s 159 -10.964966 6 C s
45 -8.884399 2 C py 161 -8.289089 6 C py
126 4.879053 5 C s 103 -4.771063 4 C py
254 4.698844 10 H s 68 -4.627409 3 C s
284 -4.202664 13 H s 72 3.179954 3 C s
Vector 92 Occ=0.000000D+00 E= 4.480461D-01
MO Center= -9.3D-01, -1.9D-02, 5.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.738526 4 C s 14 11.233096 1 C s
159 -9.330166 6 C s 72 -9.013543 3 C s
10 6.413753 1 C s 43 -6.306739 2 C s
15 4.817186 1 C px 45 4.508430 2 C py
39 4.324879 2 C s 160 -4.332564 6 C px
Vector 93 Occ=0.000000D+00 E= 4.493284D-01
MO Center= 1.6D+00, 4.2D-02, -6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.676176 5 C s 72 28.671362 3 C s
16 -16.348866 1 C py 44 -15.722765 2 C px
160 15.448985 6 C px 73 -14.698016 3 C px
131 14.643733 5 C px 43 -12.761889 2 C s
159 9.702458 6 C s 45 -8.245595 2 C py
Vector 94 Occ=0.000000D+00 E= 4.528218D-01
MO Center= -2.9D-01, 1.5D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.899822 4 C s 14 28.948003 1 C s
102 -15.167783 4 C px 72 -12.618111 3 C s
159 -12.585284 6 C s 43 -11.530266 2 C s
130 -10.154143 5 C s 15 9.836030 1 C px
45 8.438340 2 C py 161 -7.758943 6 C py
Vector 95 Occ=0.000000D+00 E= 4.752113D-01
MO Center= 1.0D+00, 5.1D-02, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.285637 1 C s 101 15.100977 4 C s
102 -10.432233 4 C px 43 -8.088531 2 C s
130 -7.888278 5 C s 159 -7.784263 6 C s
72 -6.819834 3 C s 126 -4.484601 5 C s
68 -4.434999 3 C s 45 4.007106 2 C py
Vector 96 Occ=0.000000D+00 E= 4.846768D-01
MO Center= -7.4D-01, -3.2D-02, 4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.740172 5 C s 72 10.602050 3 C s
16 -6.710142 1 C py 43 6.154111 2 C s
159 -5.753422 6 C s 155 5.188676 6 C s
39 -5.140106 2 C s 160 5.153948 6 C px
68 -5.042136 3 C s 126 4.960979 5 C s
Vector 97 Occ=0.000000D+00 E= 5.185011D-01
MO Center= -3.5D-01, -2.7D-02, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.009821 1 C s 97 8.808294 4 C s
130 -8.653730 5 C s 72 -7.503139 3 C s
188 -6.074404 7 O s 10 -4.674509 1 C s
131 4.426408 5 C px 73 4.351680 3 C px
244 -4.002602 9 H s 45 3.975759 2 C py
center of mass
--------------
x = 0.53352871 y = 0.01714858 z = -0.16023046
moments of inertia (a.u.)
------------------
698.866411467913 -43.396037344283 709.044351160559
-43.396037344283 1804.720926779528 28.267985834101
709.044351160559 28.267985834101 1734.674010663452
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.145420 -9.390250 -9.390250 21.925920
1 0 1 0 0.064019 -0.266267 -0.266267 0.596553
1 0 0 1 -2.592825 0.909225 0.909225 -4.411275
2 2 0 0 -13.748731 -378.117129 -378.117129 742.485527
2 1 1 0 0.428148 -10.576117 -10.576117 21.580383
2 1 0 1 -16.938406 172.898177 172.898177 -362.734760
2 0 2 0 -34.046953 -111.831855 -111.831855 189.616757
2 0 1 1 -0.520965 7.066627 7.066627 -14.654220
2 0 0 2 -26.645421 -110.058091 -110.058091 193.470760
Line search:
step= 1.00 grad=-1.2D-04 hess= 2.8D-05 energy= -469.302490 mode=downhill
new step= 2.07 predicted energy= -469.302521
--------
Step 23
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.18460247 -0.11291121 0.92070608
2 C 6.0000 -1.56975052 1.12138785 0.71066504
3 C 6.0000 -0.25167875 1.19983624 0.28296612
4 C 6.0000 0.52086302 0.03903667 0.04542074
5 C 6.0000 -0.11711669 -1.20161836 0.28509954
6 C 6.0000 -1.43693040 -1.27048106 0.70941938
7 O 8.0000 1.75251412 0.10138521 -0.38979287
8 Na 11.0000 3.12567170 0.10622147 -1.84472500
9 H 1.0000 -3.20371292 -0.17031867 1.27693263
10 H 1.0000 -2.12197672 2.03434368 0.89842960
11 H 1.0000 0.22175387 2.16449112 0.14354457
12 H 1.0000 0.45914504 -2.10863557 0.14842398
13 H 1.0000 -1.88435495 -2.23970253 0.89580901
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 335.8825790637
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
21.9927466295 0.5880764048 -4.3870304519
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.75231E-07
Largest S eigenvalue : 8.06101E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.75D-07 8.06D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 24483.7
Time prior to 1st pass: 24483.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3024095622 -8.05D+02 3.01D-04 6.85D-04 24548.4
d= 0,ls=0.0,diis 2 -469.3025177242 -1.08D-04 3.87D-05 5.51D-05 24613.0
d= 0,ls=0.0,diis 3 -469.3025094869 8.24D-06 2.37D-05 1.53D-04 24677.5
d= 0,ls=0.0,diis 4 -469.3025233210 -1.38D-05 7.10D-06 1.54D-06 24742.1
d= 0,ls=0.0,diis 5 -469.3025234405 -1.19D-07 2.27D-06 4.98D-07 24806.7
Total DFT energy = -469.302523440474
One electron energy = -1312.441390463169
Coulomb energy = 564.881155078711
Exchange-Corr. energy = -57.624867119717
Nuclear repulsion energy = 335.882579063701
Numeric. integr. density = 59.999973048907
Total iterative time = 322.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.247560D+00
MO Center= 3.1D+00, 1.1D-01, -1.9D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658548 8 Na s 207 0.455477 8 Na s
205 -0.276335 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.184570D+00
MO Center= 3.1D+00, 1.1D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.472215 8 Na pz 213 0.421080 8 Na px
212 0.352680 8 Na pz 210 0.314298 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.184337D+00
MO Center= 3.1D+00, 1.1D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.632771 8 Na py 211 0.472405 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.182190D+00
MO Center= 3.1D+00, 1.1D-01, -1.8D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.470274 8 Na px 215 -0.419438 8 Na pz
210 0.352273 8 Na px 212 -0.314320 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.400107D-01
MO Center= 1.4D+00, 8.1D-02, -2.7D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.473650 7 O s 184 0.372898 7 O s
93 0.195911 4 C s 176 -0.163656 7 O s
Vector 14 Occ=2.000000D+00 E=-7.969027D-01
MO Center= -1.0D+00, -4.8D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235097 2 C s 151 0.235125 6 C s
6 0.232499 1 C s 64 0.180603 3 C s
122 0.180370 5 C s
Vector 15 Occ=2.000000D+00 E=-7.005241D-01
MO Center= -8.5D-01, -3.8D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254044 2 C s 151 -0.255189 6 C s
64 0.247439 3 C s 122 -0.245617 5 C s
Vector 16 Occ=2.000000D+00 E=-6.748918D-01
MO Center= -8.2D-01, -3.8D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.291027 1 C s 93 -0.229750 4 C s
122 -0.190006 5 C s 64 -0.187786 3 C s
180 0.163370 7 O s
Vector 17 Occ=2.000000D+00 E=-5.615592D-01
MO Center= -7.4D-01, -3.0D-02, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208136 2 C s 151 -0.205420 6 C s
122 0.203455 5 C s 64 -0.201586 3 C s
Vector 18 Occ=2.000000D+00 E=-5.411521D-01
MO Center= -7.9D-01, -3.8D-02, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.242701 4 C s 6 0.217056 1 C s
Vector 19 Occ=2.000000D+00 E=-4.670193D-01
MO Center= -1.0D+00, -4.9D-02, 5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152637 1 C px
Vector 20 Occ=2.000000D+00 E=-4.165213D-01
MO Center= -2.9D-01, -8.5D-03, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.168742 7 O px 93 0.163318 4 C s
Vector 21 Occ=2.000000D+00 E=-4.154905D-01
MO Center= -6.7D-01, -3.0D-02, 4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185756 4 C py 8 0.168121 1 C py
152 0.161208 6 C px 36 -0.153056 2 C px
Vector 22 Occ=2.000000D+00 E=-3.800557D-01
MO Center= -2.8D-02, 4.0D-03, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205497 7 O px 94 0.198207 4 C px
185 -0.181760 7 O px
Vector 23 Occ=2.000000D+00 E=-3.761152D-01
MO Center= -8.9D-01, -3.9D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153058 6 C py
Vector 24 Occ=2.000000D+00 E=-3.478256D-01
MO Center= 2.5D-01, 2.1D-02, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.207793 4 C pz 183 0.185647 7 O pz
187 0.167283 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.194028D-01
MO Center= -1.2D+00, -5.6D-02, 5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173446 1 C px 152 -0.156692 6 C px
36 -0.154029 2 C px
Vector 26 Occ=2.000000D+00 E=-3.079449D-01
MO Center= -6.8D-01, -2.5D-02, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181786 1 C py 37 -0.154715 2 C py
Vector 27 Occ=2.000000D+00 E=-2.802208D-01
MO Center= -4.0D-01, -1.5D-02, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.222911 7 O pz 187 0.208835 7 O pz
9 -0.179925 1 C pz 179 0.154077 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.143704D-01
MO Center= 1.2D+00, 7.0D-02, -2.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.372262 7 O py 182 0.362343 7 O py
178 0.254075 7 O py 99 -0.243089 4 C py
Vector 29 Occ=2.000000D+00 E=-2.114426D-01
MO Center= -7.1D-01, -3.0D-02, 4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.188921 3 C pz 125 -0.188588 5 C pz
38 0.182064 2 C pz 154 -0.182182 6 C pz
71 0.152703 3 C pz 129 -0.152523 5 C pz
42 0.150650 2 C pz 158 -0.150592 6 C pz
Vector 30 Occ=2.000000D+00 E=-1.606958D-01
MO Center= -1.3D-01, -9.7D-04, 2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.220484 7 O pz 187 0.220244 7 O pz
9 0.192514 1 C pz 13 0.185568 1 C pz
101 0.171903 4 C s 125 -0.155411 5 C pz
67 -0.154592 3 C pz 179 0.152647 7 O pz
129 -0.150840 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.858003D-02
MO Center= 3.8D+00, 1.1D-01, -2.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.001558 8 Na s 101 -0.386151 4 C s
14 -0.374956 1 C s 209 0.327242 8 Na s
207 -0.205298 8 Na s 43 0.184865 2 C s
159 0.180124 6 C s 188 -0.180995 7 O s
102 0.159052 4 C px
Vector 32 Occ=0.000000D+00 E=-9.664314D-03
MO Center= 3.5D+00, 9.2D-02, -2.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.264436 2 C s 159 -1.246312 6 C s
72 0.967141 3 C s 130 -0.910038 5 C s
264 -0.834489 11 H s 274 0.837054 12 H s
74 0.783326 3 C py 16 -0.773523 1 C py
132 0.751911 5 C py 45 -0.742964 2 C py
Vector 33 Occ=0.000000D+00 E=-7.741440D-03
MO Center= 3.3D+00, 1.0D-01, -2.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.594950 1 C s 101 0.828180 4 C s
102 -0.814700 4 C px 72 -0.705075 3 C s
130 -0.693060 5 C s 159 -0.429643 6 C s
73 0.389634 3 C px 43 -0.369855 2 C s
45 0.347459 2 C py 131 0.341951 5 C px
Vector 34 Occ=0.000000D+00 E=-1.204950D-03
MO Center= 6.0D+00, 1.4D-01, -4.5D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.600047 1 C s 102 -1.060368 4 C px
209 0.973703 8 Na s 225 -0.937641 8 Na s
72 -0.734235 3 C s 208 0.662421 8 Na s
226 -0.660132 8 Na px 130 -0.651806 5 C s
101 0.571539 4 C s 228 0.561670 8 Na pz
Vector 35 Occ=0.000000D+00 E= 5.968640D-03
MO Center= 8.4D-01, 7.8D-02, 5.7D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.906415 1 C s 102 -1.185084 4 C px
225 1.150462 8 Na s 72 -1.099675 3 C s
130 -1.085265 5 C s 101 0.891508 4 C s
159 -0.828964 6 C s 15 0.718875 1 C px
43 -0.710218 2 C s 73 0.548947 3 C px
Vector 36 Occ=0.000000D+00 E= 1.757978D-02
MO Center= 2.9D+00, 9.7D-02, -1.8D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.748794 5 C s 72 1.719398 3 C s
227 -1.650129 8 Na py 223 1.366622 8 Na py
43 -1.072114 2 C s 73 -0.957805 3 C px
159 0.946482 6 C s 131 0.904405 5 C px
44 -0.880518 2 C px 160 0.864774 6 C px
Vector 37 Occ=0.000000D+00 E= 1.872088D-02
MO Center= 3.1D+00, 1.0D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.356839 8 Na px 222 1.295922 8 Na px
14 1.131047 1 C s 228 -0.950783 8 Na pz
72 -0.626377 3 C s 101 0.589561 4 C s
224 0.560112 8 Na pz 102 -0.503053 4 C px
73 0.473249 3 C px 97 0.475392 4 C s
Vector 38 Occ=0.000000D+00 E= 2.352569D-02
MO Center= 1.2D+00, 5.0D-02, -1.1D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.912933 1 C s 102 -2.324759 4 C px
130 -1.781517 5 C s 72 -1.726902 3 C s
224 1.637804 8 Na pz 45 1.369942 2 C py
161 -1.276635 6 C py 244 -1.261209 9 H s
228 -1.172199 8 Na pz 222 -1.093134 8 Na px
Vector 39 Occ=0.000000D+00 E= 2.963417D-02
MO Center= -7.1D-01, -3.5D-02, 4.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.600353 5 C pz 75 0.580078 3 C pz
162 0.528423 6 C pz 46 -0.514363 2 C pz
44 -0.362825 2 C px 223 0.350908 8 Na py
264 -0.336874 11 H s 159 -0.330254 6 C s
160 0.324782 6 C px 284 0.320762 13 H s
Vector 40 Occ=0.000000D+00 E= 3.495228D-02
MO Center= -3.4D-01, -2.3D-01, 1.2D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.691309 6 C s 284 -3.390547 13 H s
43 -3.234241 2 C s 274 -3.076585 12 H s
264 3.059964 11 H s 254 3.027296 10 H s
130 2.954794 5 C s 72 -2.878498 3 C s
16 2.614779 1 C py 44 2.618396 2 C px
Vector 41 Occ=0.000000D+00 E= 3.632717D-02
MO Center= 5.0D-01, 1.4D-01, -4.4D-01, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.569346 2 C s 244 -3.556626 9 H s
101 -3.330297 4 C s 159 2.871526 6 C s
15 -2.482543 1 C px 254 -2.177712 10 H s
132 1.673083 5 C py 284 -1.615496 13 H s
14 1.528914 1 C s 226 -1.422846 8 Na px
Vector 42 Occ=0.000000D+00 E= 4.724461D-02
MO Center= -1.3D-01, 2.2D-02, 3.2D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.073362 4 C s 14 6.665887 1 C s
15 5.754678 1 C px 274 -5.272458 12 H s
264 -5.102827 11 H s 244 4.717751 9 H s
159 -4.463399 6 C s 43 -4.393629 2 C s
132 -3.918739 5 C py 74 3.808308 3 C py
Vector 43 Occ=0.000000D+00 E= 5.022074D-02
MO Center= -6.0D-01, -3.2D-02, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.232265 1 C s 104 1.395515 4 C pz
102 -1.367118 4 C px 72 -1.231597 3 C s
101 -1.158934 4 C s 130 -0.973470 5 C s
73 0.850373 3 C px 17 0.841415 1 C pz
75 -0.823728 3 C pz 133 -0.761562 5 C pz
Vector 44 Occ=0.000000D+00 E= 5.813412D-02
MO Center= -5.6D-01, -7.2D-03, 4.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.471148 2 C s 159 -10.380883 6 C s
274 7.471632 12 H s 264 -7.376636 11 H s
131 -7.057417 5 C px 73 6.650894 3 C px
103 -5.625749 4 C py 284 -5.637276 13 H s
254 5.411818 10 H s 44 5.060628 2 C px
Vector 45 Occ=0.000000D+00 E= 6.290718D-02
MO Center= 1.9D+00, 1.1D-01, -1.4D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 4.279691 9 H s 14 3.860837 1 C s
15 3.651623 1 C px 254 -3.655705 10 H s
102 -3.461620 4 C px 101 3.384687 4 C s
284 -3.341256 13 H s 72 -2.933400 3 C s
45 2.830946 2 C py 130 -2.819314 5 C s
Vector 46 Occ=0.000000D+00 E= 7.849361D-02
MO Center= 1.6D+00, -3.5D-01, -1.3D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.689853 12 H s 284 -3.542929 13 H s
159 3.495829 6 C s 244 3.138565 9 H s
254 -3.073790 10 H s 130 -3.041735 5 C s
132 2.689617 5 C py 101 -2.590360 4 C s
161 -2.385433 6 C py 209 -2.386777 8 Na s
Vector 47 Occ=0.000000D+00 E= 7.898275D-02
MO Center= 1.9D+00, 3.7D-01, -1.5D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 3.251603 11 H s 254 -3.137177 10 H s
43 3.001181 2 C s 72 -2.813603 3 C s
244 2.747665 9 H s 284 -2.634022 13 H s
101 -2.384705 4 C s 74 -2.339962 3 C py
45 2.224824 2 C py 223 -2.011128 8 Na py
Vector 48 Occ=0.000000D+00 E= 8.049886D-02
MO Center= 3.0D+00, 1.1D-01, -1.4D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.626407 9 H s 254 -2.281578 10 H s
284 -2.268965 13 H s 15 1.986178 1 C px
130 -1.848578 5 C s 264 1.850242 11 H s
14 1.801211 1 C s 72 -1.786151 3 C s
274 1.766842 12 H s 222 -1.751971 8 Na px
Vector 49 Occ=0.000000D+00 E= 9.181088D-02
MO Center= 8.0D-01, 3.1D-02, 1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.544528 1 C s 72 -7.841978 3 C s
102 -7.143929 4 C px 130 -6.988324 5 C s
45 3.963901 2 C py 73 3.675945 3 C px
161 -3.426660 6 C py 104 3.277114 4 C pz
131 3.133101 5 C px 15 2.713649 1 C px
Vector 50 Occ=0.000000D+00 E= 9.798367D-02
MO Center= -2.1D-01, -2.7D-02, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.430765 4 C s 14 5.992531 1 C s
159 -2.603259 6 C s 130 -2.355528 5 C s
284 -2.344870 13 H s 254 -2.238456 10 H s
43 -2.203477 2 C s 15 2.047896 1 C px
72 -2.009547 3 C s 161 -1.940330 6 C py
Vector 51 Occ=0.000000D+00 E= 1.050482D-01
MO Center= 1.9D+00, 6.5D-02, -1.8D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.000382 4 C s 14 5.072981 1 C s
159 -4.903593 6 C s 43 -4.465564 2 C s
209 3.882592 8 Na s 102 -3.583458 4 C px
130 -2.783909 5 C s 188 2.556715 7 O s
72 -2.454640 3 C s 222 -2.160818 8 Na px
Vector 52 Occ=0.000000D+00 E= 1.090877D-01
MO Center= -3.6D-01, -1.5D-02, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.995529 2 C s 159 -2.894585 6 C s
130 -2.878570 5 C s 72 2.586073 3 C s
16 -2.353448 1 C py 160 1.554077 6 C px
132 1.455815 5 C py 45 -1.377647 2 C py
74 1.367500 3 C py 161 -1.357715 6 C py
Vector 53 Occ=0.000000D+00 E= 1.176520D-01
MO Center= 7.5D-02, 2.5D-04, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.779682 1 C s 101 12.675499 4 C s
72 -8.935287 3 C s 130 -8.972470 5 C s
102 -8.502789 4 C px 15 5.625963 1 C px
43 -5.526248 2 C s 159 -5.525813 6 C s
45 4.831274 2 C py 161 -4.379010 6 C py
Vector 54 Occ=0.000000D+00 E= 1.302625D-01
MO Center= -1.0D+00, 4.1D-02, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.005012 6 C s 43 -3.900916 2 C s
103 3.655741 4 C py 160 3.659935 6 C px
44 -3.410895 2 C px 72 3.422375 3 C s
284 2.400742 13 H s 101 -2.193353 4 C s
130 -2.192747 5 C s 254 -1.985794 10 H s
Vector 55 Occ=0.000000D+00 E= 1.371161D-01
MO Center= -1.2D+00, -1.3D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.268977 4 C s 43 -20.133355 2 C s
159 -19.677138 6 C s 15 9.343881 1 C px
132 -8.109263 5 C py 244 7.998023 9 H s
14 7.545221 1 C s 74 7.121032 3 C py
73 -6.663609 3 C px 131 -5.829808 5 C px
Vector 56 Occ=0.000000D+00 E= 1.462239D-01
MO Center= 1.4D-01, 1.4D-02, -6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.316521 5 C s 72 -10.771567 3 C s
16 7.133058 1 C py 160 -6.715422 6 C px
44 6.289439 2 C px 132 -3.890412 5 C py
162 3.856733 6 C pz 46 -3.632581 2 C pz
74 -3.642074 3 C py 264 2.804550 11 H s
Vector 57 Occ=0.000000D+00 E= 1.476048D-01
MO Center= -1.4D+00, -2.4D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.583490 2 C px 130 8.136501 5 C s
160 -7.821532 6 C px 284 -7.841614 13 H s
72 -7.570274 3 C s 254 7.471686 10 H s
16 6.831073 1 C py 161 -6.342514 6 C py
45 -5.150733 2 C py 264 3.055051 11 H s
Vector 58 Occ=0.000000D+00 E= 1.487985D-01
MO Center= -1.8D+00, 1.3D-01, 5.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.200244 1 C px 244 6.025161 9 H s
14 -4.512648 1 C s 254 4.294050 10 H s
45 -3.330806 2 C py 159 -3.318111 6 C s
284 2.946922 13 H s 132 -2.706087 5 C py
74 2.607300 3 C py 161 2.496205 6 C py
Vector 59 Occ=0.000000D+00 E= 1.521113D-01
MO Center= -5.8D-01, -1.5D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.139276 1 C s 101 20.598296 4 C s
130 -17.279077 5 C s 72 -14.970690 3 C s
43 -11.621569 2 C s 15 11.093707 1 C px
102 -9.033154 4 C px 45 8.079434 2 C py
161 -7.187239 6 C py 244 6.365813 9 H s
Vector 60 Occ=0.000000D+00 E= 1.576401D-01
MO Center= 1.2D-01, -4.2D-01, 8.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.569177 2 C s 159 -46.695629 6 C s
72 -26.546574 3 C s 130 25.807176 5 C s
131 -25.680037 5 C px 73 24.012259 3 C px
44 17.329056 2 C px 103 -16.917722 4 C py
160 -16.246592 6 C px 274 12.000932 12 H s
Vector 61 Occ=0.000000D+00 E= 1.585737D-01
MO Center= 2.8D-01, 4.5D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.352584 1 C s 101 9.773801 4 C s
15 9.231954 1 C px 73 8.544351 3 C px
264 -8.287825 11 H s 159 -7.045196 6 C s
72 -6.903013 3 C s 274 -5.824242 12 H s
244 5.262070 9 H s 74 5.084068 3 C py
Vector 62 Occ=0.000000D+00 E= 1.624908D-01
MO Center= -7.6D-01, -8.0D-02, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.416350 1 C pz 14 2.767861 1 C s
43 2.637280 2 C s 101 -2.349512 4 C s
46 -2.311470 2 C pz 102 2.255021 4 C px
72 -2.231586 3 C s 162 -2.200387 6 C pz
274 1.989313 12 H s 131 -1.977549 5 C px
Vector 63 Occ=0.000000D+00 E= 1.674547D-01
MO Center= -5.8D-01, -3.7D-02, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.113736 6 C s 43 -4.446796 2 C s
74 3.536277 3 C py 132 3.315755 5 C py
44 -2.259233 2 C px 103 -2.237489 4 C py
126 -1.953554 5 C s 68 1.884310 3 C s
160 1.827473 6 C px 155 -1.571033 6 C s
Vector 64 Occ=0.000000D+00 E= 1.694729D-01
MO Center= -3.5D-01, 1.2D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.555958 4 C pz 15 -4.265466 1 C px
73 -4.173170 3 C px 75 -4.190208 3 C pz
133 -4.115275 5 C pz 46 3.857803 2 C pz
102 3.760703 4 C px 131 -3.314138 5 C px
162 3.227573 6 C pz 160 2.936760 6 C px
Vector 65 Occ=0.000000D+00 E= 1.823235D-01
MO Center= -3.2D-01, 1.7D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.320572 3 C py 45 9.873411 2 C py
132 -8.898848 5 C py 161 8.492700 6 C py
103 7.291707 4 C py 264 7.137938 11 H s
274 -6.523957 12 H s 159 5.205046 6 C s
72 -5.108731 3 C s 254 -4.906060 10 H s
Vector 66 Occ=0.000000D+00 E= 1.866921D-01
MO Center= -2.3D-01, -1.5D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.301560 1 C s 130 -12.740064 5 C s
72 -12.063880 3 C s 101 -11.122193 4 C s
161 -9.505233 6 C py 45 9.427117 2 C py
132 8.285424 5 C py 159 7.334411 6 C s
74 -6.341361 3 C py 160 6.079881 6 C px
Vector 67 Occ=0.000000D+00 E= 1.930548D-01
MO Center= 7.6D-01, -6.8D-02, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.921631 5 C s 72 -11.810321 3 C s
16 11.557130 1 C py 160 -10.418520 6 C px
44 8.813422 2 C px 131 -5.332753 5 C px
73 4.518122 3 C px 103 -3.842473 4 C py
133 3.481742 5 C pz 75 -3.107645 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.955768D-01
MO Center= -1.7D+00, -3.1D-02, 7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.986345 1 C s 101 -18.036858 4 C s
44 12.535761 2 C px 160 11.289549 6 C px
159 8.688618 6 C s 15 -8.637370 1 C px
244 -8.027389 9 H s 254 7.682475 10 H s
284 7.493154 13 H s 72 -6.911833 3 C s
Vector 69 Occ=0.000000D+00 E= 2.073229D-01
MO Center= 5.4D-01, -6.8D-03, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.224566 1 C s 72 -16.756239 3 C s
130 -16.679297 5 C s 101 -10.489839 4 C s
160 8.938625 6 C px 44 8.728089 2 C px
159 8.495054 6 C s 102 8.075611 4 C px
45 7.556695 2 C py 104 -6.797430 4 C pz
Vector 70 Occ=0.000000D+00 E= 2.260977D-01
MO Center= -1.2D+00, -6.2D-02, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 73.710283 2 C s 159 -70.846626 6 C s
16 -35.729065 1 C py 103 -21.850871 4 C py
130 -21.454765 5 C s 161 -16.641148 6 C py
160 15.536955 6 C px 45 -15.348384 2 C py
72 15.022085 3 C s 73 12.043948 3 C px
Vector 71 Occ=0.000000D+00 E= 2.301282D-01
MO Center= 5.0D-03, -6.7D-03, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 66.568947 1 C s 101 42.711921 4 C s
72 -33.545740 3 C s 130 -29.370111 5 C s
43 -24.091475 2 C s 159 -18.556810 6 C s
15 13.295396 1 C px 102 -13.048741 4 C px
45 12.025022 2 C py 161 -8.737655 6 C py
Vector 72 Occ=0.000000D+00 E= 2.340159D-01
MO Center= -7.0D-01, -3.8D-02, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.625343 1 C s 101 22.949786 4 C s
130 -18.472217 5 C s 72 -17.454346 3 C s
159 -12.440307 6 C s 43 -10.922482 2 C s
102 -6.918510 4 C px 104 6.772657 4 C pz
45 6.644536 2 C py 161 -6.212692 6 C py
Vector 73 Occ=0.000000D+00 E= 2.446429D-01
MO Center= -5.7D-01, 7.6D-02, -5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 73.279141 3 C s 130 -67.750924 5 C s
44 -41.786036 2 C px 16 -39.721850 1 C py
160 38.731362 6 C px 43 -37.021091 2 C s
73 -34.139368 3 C px 159 30.638090 6 C s
131 28.486451 5 C px 103 17.408285 4 C py
Vector 74 Occ=0.000000D+00 E= 2.472096D-01
MO Center= 1.1D+00, -5.9D-02, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 43.611829 1 C s 101 -39.931817 4 C s
130 -32.893488 5 C s 159 25.899586 6 C s
131 22.202220 5 C px 160 20.581311 6 C px
72 -15.243695 3 C s 73 13.261643 3 C px
132 11.179898 5 C py 45 10.268390 2 C py
Vector 75 Occ=0.000000D+00 E= 2.578625D-01
MO Center= 2.4D-01, 2.3D-02, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.414255 4 C s 159 -35.148242 6 C s
43 -29.584960 2 C s 131 -16.042988 5 C px
73 -14.820627 3 C px 160 -9.883671 6 C px
132 -9.512483 5 C py 44 -8.771136 2 C px
74 7.439230 3 C py 133 6.759358 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.692197D-01
MO Center= 1.6D+00, 4.6D-02, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.140077 4 C s 159 -15.813087 6 C s
43 -14.450562 2 C s 44 -7.639585 2 C px
102 -6.994450 4 C px 132 -7.009213 5 C py
74 6.890685 3 C py 14 6.852930 1 C s
73 -5.964998 3 C px 188 -5.001319 7 O s
Vector 77 Occ=0.000000D+00 E= 2.867339D-01
MO Center= 1.6D+00, 6.3D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 52.112059 4 C s 14 42.871052 1 C s
159 -26.076094 6 C s 43 -25.525928 2 C s
102 -20.224960 4 C px 72 -20.026493 3 C s
130 -16.182576 5 C s 15 14.069029 1 C px
132 -11.168184 5 C py 74 10.043705 3 C py
Vector 78 Occ=0.000000D+00 E= 2.963872D-01
MO Center= 6.9D-01, -1.2D-02, -6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -59.538328 5 C s 72 57.679863 3 C s
16 -42.775699 1 C py 160 36.292393 6 C px
44 -32.893270 2 C px 45 -17.985057 2 C py
131 15.033918 5 C px 161 -14.906915 6 C py
73 -13.928377 3 C px 132 12.081655 5 C py
Vector 79 Occ=0.000000D+00 E= 3.119883D-01
MO Center= 9.4D-01, 1.5D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.708732 4 C s 43 24.440808 2 C s
73 16.183686 3 C px 72 -13.063932 3 C s
14 12.300025 1 C s 97 9.850343 4 C s
44 9.150959 2 C px 132 8.275267 5 C py
45 6.599050 2 C py 15 -6.239899 1 C px
Vector 80 Occ=0.000000D+00 E= 3.125357D-01
MO Center= 4.6D-01, -2.6D-01, 5.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.093840 6 C s 130 -28.314470 5 C s
131 23.442335 5 C px 72 16.628080 3 C s
43 -16.474720 2 C s 101 -15.840007 4 C s
160 14.759224 6 C px 14 12.997792 1 C s
161 -10.752396 6 C py 73 -10.556454 3 C px
Vector 81 Occ=0.000000D+00 E= 3.157535D-01
MO Center= -9.6D-01, 3.7D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 41.562907 1 C s 72 -25.065542 3 C s
45 15.768620 2 C py 130 -14.084091 5 C s
101 -13.980906 4 C s 43 13.058404 2 C s
73 13.086830 3 C px 44 11.858106 2 C px
161 -11.389907 6 C py 132 9.697194 5 C py
Vector 82 Occ=0.000000D+00 E= 3.265654D-01
MO Center= -6.9D-01, 4.4D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.359730 5 C s 161 10.742785 6 C py
14 -9.644844 1 C s 45 -9.290851 2 C py
15 -8.653544 1 C px 132 -7.330599 5 C py
254 7.349829 10 H s 284 7.068401 13 H s
74 6.625743 3 C py 244 -6.268096 9 H s
Vector 83 Occ=0.000000D+00 E= 3.311153D-01
MO Center= -2.6D-01, -4.5D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -43.494936 5 C s 72 41.102034 3 C s
44 -28.776650 2 C px 160 28.884494 6 C px
43 -25.578436 2 C s 16 -24.900529 1 C py
159 23.277681 6 C s 131 21.397882 5 C px
73 -21.126245 3 C px 103 11.233317 4 C py
Vector 84 Occ=0.000000D+00 E= 3.321007D-01
MO Center= -5.9D-03, -7.0D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.152274 1 C s 101 32.260479 4 C s
72 -16.945434 3 C s 159 -16.037093 6 C s
15 15.158624 1 C px 130 -12.745428 5 C s
43 -12.194027 2 C s 102 -8.851092 4 C px
244 8.007432 9 H s 161 -7.746353 6 C py
Vector 85 Occ=0.000000D+00 E= 3.424144D-01
MO Center= 3.4D-01, 8.7D-02, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -41.121772 6 C s 43 38.997953 2 C s
131 -19.099289 5 C px 103 -18.863306 4 C py
73 17.447954 3 C px 72 -15.654352 3 C s
130 15.586278 5 C s 44 12.076835 2 C px
160 -11.389645 6 C px 161 -9.252475 6 C py
Vector 86 Occ=0.000000D+00 E= 3.560154D-01
MO Center= 1.8D+00, 6.3D-02, -6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.802413 4 C s 43 -7.674800 2 C s
14 5.790763 1 C s 159 -3.964402 6 C s
191 -3.358990 7 O pz 189 3.280382 7 O px
130 -2.914848 5 C s 97 2.638818 4 C s
73 -2.558221 3 C px 15 -2.455820 1 C px
Vector 87 Occ=0.000000D+00 E= 3.773871D-01
MO Center= -1.4D-02, 2.0D-02, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.321514 1 C s 101 37.285081 4 C s
72 -22.217642 3 C s 15 20.486830 1 C px
130 -20.441717 5 C s 159 -17.023060 6 C s
43 -15.657830 2 C s 244 9.691336 9 H s
45 9.511807 2 C py 161 -8.744779 6 C py
Vector 88 Occ=0.000000D+00 E= 3.826047D-01
MO Center= 2.1D+00, 6.6D-02, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.456510 1 C s 101 -11.401001 4 C s
72 -10.765074 3 C s 73 9.314175 3 C px
130 -8.315079 5 C s 131 7.490048 5 C px
43 7.139173 2 C s 44 6.475071 2 C px
159 5.593642 6 C s 160 5.244641 6 C px
Vector 89 Occ=0.000000D+00 E= 3.845399D-01
MO Center= -8.4D-01, -2.3D-02, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.215873 2 C s 159 -23.029647 6 C s
130 20.583830 5 C s 131 -18.680497 5 C px
72 -18.135012 3 C s 73 16.231979 3 C px
103 -14.603412 4 C py 160 -12.607635 6 C px
44 12.382253 2 C px 16 11.335837 1 C py
Vector 90 Occ=0.000000D+00 E= 4.130821D-01
MO Center= 7.5D-01, 3.2D-02, 7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.561038 4 C s 14 11.876934 1 C s
159 -7.561923 6 C s 188 -6.866603 7 O s
43 -5.625616 2 C s 161 -4.851445 6 C py
72 -4.202565 3 C s 45 4.030802 2 C py
97 -3.689349 4 C s 130 -3.620600 5 C s
Vector 91 Occ=0.000000D+00 E= 4.175516D-01
MO Center= -3.0D-01, -1.3D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.731521 2 C s 159 -10.696948 6 C s
45 -8.777483 2 C py 161 -8.140861 6 C py
126 4.906342 5 C s 68 -4.639211 3 C s
254 4.637300 10 H s 103 -4.576424 4 C py
284 -4.083207 13 H s 72 3.179556 3 C s
Vector 92 Occ=0.000000D+00 E= 4.485839D-01
MO Center= -8.2D-01, -1.3D-03, 4.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.050888 4 C s 72 -11.931716 3 C s
14 9.892360 1 C s 159 -9.931055 6 C s
10 6.239716 1 C s 160 -5.994945 6 C px
45 5.253631 2 C py 16 4.666846 1 C py
39 4.387767 2 C s 43 -4.322213 2 C s
Vector 93 Occ=0.000000D+00 E= 4.493703D-01
MO Center= 1.5D+00, 2.9D-02, -6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.824890 5 C s 72 27.797391 3 C s
16 -15.795984 1 C py 44 -15.181010 2 C px
160 14.884388 6 C px 73 -14.190270 3 C px
131 14.001453 5 C px 43 -12.443781 2 C s
159 9.033425 6 C s 45 -7.968419 2 C py
Vector 94 Occ=0.000000D+00 E= 4.542968D-01
MO Center= -3.0D-01, 4.0D-03, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.231182 4 C s 14 29.572960 1 C s
102 -15.248890 4 C px 159 -12.392063 6 C s
43 -12.149739 2 C s 72 -11.645020 3 C s
130 -11.543330 5 C s 15 10.067159 1 C px
45 8.235038 2 C py 161 -8.176532 6 C py
Vector 95 Occ=0.000000D+00 E= 4.742340D-01
MO Center= 1.1D+00, 5.7D-02, -5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.026862 1 C s 101 15.929624 4 C s
102 -10.746471 4 C px 43 -8.452050 2 C s
130 -8.131369 5 C s 159 -8.137955 6 C s
72 -6.994577 3 C s 126 -4.446292 5 C s
68 -4.419854 3 C s 45 4.186386 2 C py
Vector 96 Occ=0.000000D+00 E= 4.850392D-01
MO Center= -7.4D-01, -3.1D-02, 4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.748171 5 C s 72 10.606624 3 C s
16 -6.735522 1 C py 43 6.289927 2 C s
159 -5.843169 6 C s 155 5.193711 6 C s
39 -5.143700 2 C s 160 5.142896 6 C px
68 -5.029785 3 C s 126 4.947077 5 C s
Vector 97 Occ=0.000000D+00 E= 5.184510D-01
MO Center= -4.4D-01, -3.9D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.283225 1 C s 97 8.906302 4 C s
130 -8.196658 5 C s 72 -7.305618 3 C s
188 -6.198275 7 O s 10 -4.801784 1 C s
73 4.030889 3 C px 244 -4.014833 9 H s
131 3.968463 5 C px 45 3.811961 2 C py
center of mass
--------------
x = 0.53486252 y = 0.01700949 z = -0.15967806
moments of inertia (a.u.)
------------------
698.085318549787 -43.540592363153 710.938108877529
-43.540592363153 1808.152977184718 28.446068457144
710.938108877529 28.446068457144 1739.329965548323
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.192665 -9.400041 -9.400041 21.992747
1 0 1 0 0.069534 -0.259271 -0.259271 0.588076
1 0 0 1 -2.577958 0.904536 0.904536 -4.387030
2 2 0 0 -13.382737 -379.000235 -379.000235 744.617732
2 1 1 0 0.462341 -10.590769 -10.590769 21.643879
2 1 0 1 -16.890442 173.393511 173.393511 -363.677464
2 0 2 0 -34.051742 -111.905365 -111.905365 189.758989
2 0 1 1 -0.525844 7.107288 7.107288 -14.740419
2 0 0 2 -26.776223 -109.892682 -109.892682 193.009142
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.128300 -0.213371 1.739882 -0.001118 -0.000563 -0.001205
2 C -2.966398 2.119116 1.342962 0.000425 0.001207 -0.000877
3 C -0.475604 2.267362 0.534728 -0.000836 -0.001492 -0.001033
4 C 0.984288 0.073769 0.085833 0.004882 0.002072 0.001072
5 C -0.221318 -2.270729 0.538760 0.000478 0.000541 -0.001159
6 C -2.715405 -2.400861 1.340608 -0.000003 -0.000384 -0.001039
7 O 3.311771 0.191590 -0.736602 -0.004504 -0.001159 0.001423
8 Na 5.906663 0.200729 -3.486025 0.000122 -0.000065 -0.000968
9 H -6.054140 -0.321856 2.413053 0.000334 -0.000058 0.000885
10 H -4.009955 3.844352 1.697786 0.000108 -0.000121 0.000564
11 H 0.419054 4.090295 0.271260 0.000192 0.000174 0.000835
12 H 0.867658 -3.984743 0.280481 -0.000154 -0.000132 0.000958
13 H -3.560915 -4.232424 1.692834 0.000073 -0.000021 0.000544
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 168.24 |
----------------------------------------
| WALL | 0.15 | 168.47 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -469.30252344 -1.2D-04 0.00305 0.00049 0.01485 0.05217 25067.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39487 0.00066
2 Stretch 1 6 1.39414 0.00000
3 Stretch 1 9 1.08110 -0.00002
4 Stretch 2 3 1.38795 -0.00017
5 Stretch 2 10 1.08337 -0.00006
6 Stretch 3 4 1.41446 -0.00036
7 Stretch 3 11 1.08358 0.00013
8 Stretch 4 5 1.41552 -0.00012
9 Stretch 4 7 1.30777 -0.00305
10 Stretch 4 8 3.21904 -0.00111
11 Stretch 5 6 1.38806 -0.00001
12 Stretch 5 12 1.08325 -0.00009
13 Stretch 6 13 1.08366 0.00008
14 Stretch 7 8 2.00060 0.00173
15 Bend 1 2 3 120.99891 -0.00018
16 Bend 1 2 10 119.66363 0.00002
17 Bend 1 6 5 121.00193 -0.00007
18 Bend 1 6 13 119.67849 -0.00000
19 Bend 2 1 6 118.39275 -0.00028
20 Bend 2 1 9 120.80556 0.00017
21 Bend 2 3 4 121.60386 0.00026
22 Bend 2 3 11 120.32396 -0.00020
23 Bend 3 2 10 119.33033 0.00015
24 Bend 3 4 5 116.40334 0.00006
25 Bend 3 4 7 122.08296 0.00029
26 Bend 3 4 8 121.56330 0.00025
27 Bend 4 3 11 118.05748 -0.00006
28 Bend 4 5 6 121.58677 0.00021
29 Bend 4 5 12 118.21279 0.00013
30 Bend 4 7 8 152.69255 0.00030
31 Bend 4 8 7 10.74152 -0.00049
32 Bend 5 4 7 121.50721 -0.00035
33 Bend 5 4 8 118.84359 -0.00039
34 Bend 5 6 13 119.31002 0.00007
35 Bend 6 1 9 120.75662 0.00009
36 Bend 6 5 12 120.18871 -0.00035
37 Bend 7 4 8 16.56594 0.00019
38 Torsion 1 2 3 4 -0.11433 -0.00008
39 Torsion 1 2 3 11 -178.69256 0.00009
40 Torsion 1 6 5 4 -0.23600 -0.00002
41 Torsion 1 6 5 12 178.49604 -0.00016
42 Torsion 2 1 6 5 -0.74958 -0.00001
43 Torsion 2 1 6 13 178.11773 -0.00027
44 Torsion 2 3 4 5 -0.84140 0.00004
45 Torsion 2 3 4 7 178.24477 -0.00004
46 Torsion 2 3 4 8 158.73111 -0.00032
47 Torsion 3 2 1 6 0.92252 0.00006
48 Torsion 3 2 1 9 178.49918 -0.00031
49 Torsion 3 4 5 6 1.01459 0.00001
50 Torsion 3 4 5 12 -177.74167 0.00016
51 Torsion 3 4 7 8 -93.40315 0.00002
52 Torsion 3 4 8 7 96.95878 0.00025
53 Torsion 4 3 2 10 178.91105 -0.00028
54 Torsion 4 5 6 13 -179.10742 0.00024
55 Torsion 5 4 3 11 177.76793 -0.00013
56 Torsion 5 4 7 8 85.63680 -0.00007
57 Torsion 5 4 8 7 -103.95052 -0.00003
58 Torsion 5 6 1 9 -178.32748 0.00036
59 Torsion 6 1 2 10 -178.09964 0.00026
60 Torsion 6 5 4 7 -178.07725 0.00009
61 Torsion 6 5 4 8 -159.13853 0.00023
62 Torsion 7 4 3 11 -3.14591 -0.00021
63 Torsion 7 4 5 12 3.16649 0.00023
64 Torsion 8 4 3 11 -22.65957 -0.00049
65 Torsion 8 4 5 12 22.10522 0.00037
66 Torsion 9 1 2 10 -0.52298 -0.00011
67 Torsion 9 1 6 13 0.53983 0.00010
68 Torsion 10 2 3 11 0.33281 -0.00011
69 Torsion 12 5 6 13 -0.37538 0.00010
Forcing step in negative mode 1 eval=-2.9D-01 grad= 1.2D-03 step=-9.0D-03
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.55536E-07
Largest S eigenvalue : 7.81059E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.56D-07 7.81D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 25003.5
Time prior to 1st pass: 25003.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3018822038 -8.05D+02 5.50D-04 4.12D-03 25067.7
d= 0,ls=0.0,diis 2 -469.3025791837 -6.97D-04 9.83D-05 1.49D-04 25131.9
d= 0,ls=0.0,diis 3 -469.3025754874 3.70D-06 4.78D-05 2.06D-04 25196.2
d= 0,ls=0.0,diis 4 -469.3025982191 -2.27D-05 1.39D-05 1.96D-05 25260.4
d= 0,ls=0.0,diis 5 -469.3026008443 -2.63D-06 4.28D-06 1.27D-06 25324.7
d= 0,ls=0.0,diis 6 -469.3026009812 -1.37D-07 1.79D-06 3.57D-07 25388.9
Total DFT energy = -469.302600981155
One electron energy = -1311.567427548419
Coulomb energy = 564.451836293222
Exchange-Corr. energy = -57.621736786254
Nuclear repulsion energy = 335.434727060296
Numeric. integr. density = 59.999966981748
Total iterative time = 385.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246342D+00
MO Center= 3.2D+00, 1.2D-01, -1.8D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658514 8 Na s 207 0.455500 8 Na s
205 -0.276327 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183310D+00
MO Center= 3.2D+00, 1.2D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.496791 8 Na pz 213 0.392970 8 Na px
212 0.371021 8 Na pz 210 0.293249 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183107D+00
MO Center= 3.2D+00, 1.2D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633420 8 Na py 211 0.472877 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181135D+00
MO Center= 3.2D+00, 1.2D-01, -1.8D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.494094 8 Na px 215 -0.390743 8 Na pz
210 0.370094 8 Na px 212 -0.292829 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.359454D-01
MO Center= 1.4D+00, 7.5D-02, -3.1D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474441 7 O s 184 0.373384 7 O s
93 0.196687 4 C s 176 -0.163844 7 O s
Vector 14 Occ=2.000000D+00 E=-7.974818D-01
MO Center= -1.0D+00, -4.7D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235580 2 C s 6 0.234178 1 C s
151 0.235074 6 C s 64 0.180049 3 C s
122 0.179285 5 C s
Vector 15 Occ=2.000000D+00 E=-7.005794D-01
MO Center= -8.6D-01, -3.8D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.256255 6 C s 35 0.253971 2 C s
64 0.247606 3 C s 122 -0.244763 5 C s
Vector 16 Occ=2.000000D+00 E=-6.754713D-01
MO Center= -8.1D-01, -3.8D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289794 1 C s 93 -0.230092 4 C s
122 -0.192101 5 C s 64 -0.188703 3 C s
180 0.163815 7 O s
Vector 17 Occ=2.000000D+00 E=-5.613183D-01
MO Center= -7.5D-01, -3.2D-02, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207597 2 C s 122 0.204793 5 C s
151 -0.204919 6 C s 64 -0.202772 3 C s
Vector 18 Occ=2.000000D+00 E=-5.414364D-01
MO Center= -8.0D-01, -3.8D-02, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.242956 4 C s 6 0.217107 1 C s
Vector 19 Occ=2.000000D+00 E=-4.675099D-01
MO Center= -1.0D+00, -4.8D-02, 5.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153261 1 C px
Vector 20 Occ=2.000000D+00 E=-4.162418D-01
MO Center= -3.1D-01, -2.3D-02, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.166060 7 O px 93 0.163611 4 C s
Vector 21 Occ=2.000000D+00 E=-4.151148D-01
MO Center= -6.8D-01, -1.9D-02, 4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185633 4 C py 8 0.169588 1 C py
152 0.159028 6 C px 36 -0.154575 2 C px
Vector 22 Occ=2.000000D+00 E=-3.798755D-01
MO Center= -2.9D-02, 3.0D-03, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205329 7 O px 94 0.196082 4 C px
185 -0.183278 7 O px
Vector 23 Occ=2.000000D+00 E=-3.761033D-01
MO Center= -9.0D-01, -4.0D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.150457 6 C py
Vector 24 Occ=2.000000D+00 E=-3.463287D-01
MO Center= 1.9D-01, 1.7D-02, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.203705 4 C pz 183 0.179695 7 O pz
187 0.161010 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.191967D-01
MO Center= -1.1D+00, -5.7D-02, 5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171490 1 C px 152 -0.157134 6 C px
36 -0.154628 2 C px
Vector 26 Occ=2.000000D+00 E=-3.079040D-01
MO Center= -6.7D-01, -3.0D-02, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179862 1 C py 37 -0.153305 2 C py
Vector 27 Occ=2.000000D+00 E=-2.797521D-01
MO Center= -3.6D-01, -1.4D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224579 7 O pz 187 0.209709 7 O pz
9 -0.178821 1 C pz 179 0.155348 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.146854D-01
MO Center= 1.2D+00, 6.3D-02, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.368679 7 O py 182 0.358925 7 O py
178 0.251771 7 O py 99 -0.244937 4 C py
Vector 29 Occ=2.000000D+00 E=-2.113174D-01
MO Center= -6.7D-01, -2.9D-02, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187354 3 C pz 125 -0.186720 5 C pz
38 0.179316 2 C pz 154 -0.179952 6 C pz
Vector 30 Occ=2.000000D+00 E=-1.611897D-01
MO Center= -1.2D-01, -2.2D-03, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.219519 7 O pz 187 0.219052 7 O pz
9 0.191278 1 C pz 13 0.184458 1 C pz
101 0.177719 4 C s 125 -0.154874 5 C pz
67 -0.153530 3 C pz 179 0.152106 7 O pz
129 -0.150425 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.762054D-02
MO Center= 3.9D+00, 1.3D-01, -2.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.017693 8 Na s 209 0.339215 8 Na s
14 -0.335275 1 C s 101 -0.327389 4 C s
207 -0.205852 8 Na s 188 -0.166126 7 O s
43 0.152307 2 C s
Vector 32 Occ=0.000000D+00 E=-9.203257D-03
MO Center= 3.6D+00, 1.1D-01, -2.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.280963 2 C s 159 -1.256746 6 C s
72 0.925450 3 C s 130 -0.889284 5 C s
264 -0.832350 11 H s 274 0.835241 12 H s
74 0.771465 3 C py 16 -0.751972 1 C py
132 0.742903 5 C py 45 -0.722449 2 C py
Vector 33 Occ=0.000000D+00 E=-7.593254D-03
MO Center= 3.4D+00, 1.1D-01, -2.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.558265 1 C s 101 0.905747 4 C s
102 -0.826331 4 C px 72 -0.686368 3 C s
130 -0.658107 5 C s 159 -0.465345 6 C s
43 -0.412552 2 C s 73 0.361930 3 C px
45 0.338267 2 C py 221 0.319842 8 Na pz
Vector 34 Occ=0.000000D+00 E=-1.032736D-03
MO Center= 6.2D+00, 1.7D-01, -4.3D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.639215 1 C s 102 -1.061888 4 C px
209 0.971573 8 Na s 225 -0.946086 8 Na s
72 -0.746646 3 C s 226 -0.702851 8 Na px
101 0.664410 4 C s 130 -0.658071 5 C s
208 0.654490 8 Na s 228 0.542154 8 Na pz
Vector 35 Occ=0.000000D+00 E= 6.022944D-03
MO Center= 7.6D-01, 6.6D-02, 1.5D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.821189 1 C s 225 1.143623 8 Na s
102 -1.135764 4 C px 72 -1.064126 3 C s
130 -1.040300 5 C s 101 0.947344 4 C s
159 -0.845144 6 C s 43 -0.755385 2 C s
15 0.711904 1 C px 244 0.515616 9 H s
Vector 36 Occ=0.000000D+00 E= 1.788101D-02
MO Center= 3.0D+00, 1.1D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.768663 5 C s 72 1.746111 3 C s
227 -1.655324 8 Na py 223 1.390924 8 Na py
43 -1.062133 2 C s 73 -0.970734 3 C px
159 0.965850 6 C s 131 0.924302 5 C px
44 -0.903381 2 C px 160 0.894918 6 C px
Vector 37 Occ=0.000000D+00 E= 1.902644D-02
MO Center= 3.2D+00, 1.1D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.283866 8 Na px 222 1.225140 8 Na px
14 1.097996 1 C s 228 -1.054965 8 Na pz
101 0.723516 4 C s 224 0.670350 8 Na pz
72 -0.588607 3 C s 102 -0.515909 4 C px
97 0.446108 4 C s 73 0.412251 3 C px
Vector 38 Occ=0.000000D+00 E= 2.361966D-02
MO Center= 1.1D+00, 4.7D-02, -9.3D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.806704 1 C s 102 -2.252029 4 C px
130 -1.687058 5 C s 72 -1.669049 3 C s
224 1.533436 8 Na pz 45 1.352248 2 C py
244 -1.352221 9 H s 161 -1.253742 6 C py
222 -1.170709 8 Na px 254 -1.112041 10 H s
Vector 39 Occ=0.000000D+00 E= 2.974046D-02
MO Center= -7.3D-01, -3.5D-02, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.597133 5 C pz 75 -0.580724 3 C pz
162 -0.546087 6 C pz 46 0.536775 2 C pz
44 0.305423 2 C px 223 -0.295799 8 Na py
160 -0.271909 6 C px 129 0.265938 5 C pz
42 0.263603 2 C pz 71 -0.262839 3 C pz
Vector 40 Occ=0.000000D+00 E= 3.494519D-02
MO Center= -3.4D-01, -1.7D-01, 1.4D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.745421 6 C s 43 3.405766 2 C s
284 3.335147 13 H s 264 -3.092346 11 H s
274 3.101225 12 H s 254 -3.062207 10 H s
130 -2.933613 5 C s 72 2.886417 3 C s
16 -2.632993 1 C py 44 -2.595567 2 C px
Vector 41 Occ=0.000000D+00 E= 3.644755D-02
MO Center= 7.1D-01, 1.2D-01, -5.0D-01, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -3.448298 9 H s 43 3.266573 2 C s
101 -2.847162 4 C s 159 2.710646 6 C s
15 -2.308612 1 C px 254 -2.124108 10 H s
14 1.908394 1 C s 284 -1.704337 13 H s
132 1.517551 5 C py 226 -1.481135 8 Na px
Vector 42 Occ=0.000000D+00 E= 4.730352D-02
MO Center= -1.9D-01, 9.3D-03, 3.8D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.153791 4 C s 14 6.990986 1 C s
15 5.847766 1 C px 274 -5.219118 12 H s
264 -5.093775 11 H s 244 4.778836 9 H s
159 -4.586845 6 C s 43 -4.473008 2 C s
132 -3.921791 5 C py 74 3.841547 3 C py
Vector 43 Occ=0.000000D+00 E= 5.000629D-02
MO Center= -5.8D-01, -3.0D-02, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.010788 4 C s 14 -1.350967 1 C s
104 -1.190102 4 C pz 17 -1.009826 1 C pz
72 1.001585 3 C s 102 0.936448 4 C px
244 0.938016 9 H s 130 0.743462 5 C s
75 0.727866 3 C pz 264 -0.717124 11 H s
Vector 44 Occ=0.000000D+00 E= 5.821983D-02
MO Center= -5.8D-01, -9.7D-03, 4.2D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.451068 2 C s 159 -10.348488 6 C s
274 7.462151 12 H s 264 -7.374134 11 H s
131 -7.070084 5 C px 73 6.645140 3 C px
103 -5.686799 4 C py 284 -5.602494 13 H s
254 5.457029 10 H s 44 5.093853 2 C px
Vector 45 Occ=0.000000D+00 E= 6.295992D-02
MO Center= 2.0D+00, 1.0D-01, -1.4D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.521654 1 C s 244 4.284277 9 H s
101 3.899989 4 C s 15 3.763419 1 C px
102 -3.777048 4 C px 254 -3.645612 10 H s
284 -3.414465 13 H s 72 -3.279774 3 C s
130 -3.079885 5 C s 45 2.938848 2 C py
Vector 46 Occ=0.000000D+00 E= 7.914039D-02
MO Center= 2.4D+00, -2.9D-01, -1.6D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.365731 6 C s 274 3.222767 12 H s
130 -2.968272 5 C s 284 -2.964921 13 H s
244 2.532334 9 H s 132 2.408146 5 C py
254 -2.363607 10 H s 223 2.305368 8 Na py
101 -2.028159 4 C s 161 -2.034507 6 C py
Vector 47 Occ=0.000000D+00 E= 7.957054D-02
MO Center= 1.3D+00, 3.4D-01, -1.2D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.807526 10 H s 264 -3.709820 11 H s
244 -3.446413 9 H s 284 3.411405 13 H s
72 3.256790 3 C s 43 -3.030043 2 C s
101 2.789091 4 C s 45 -2.744855 2 C py
274 -2.703932 12 H s 14 -2.674739 1 C s
Vector 48 Occ=0.000000D+00 E= 8.099319D-02
MO Center= 3.0D+00, 1.2D-01, -1.3D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.601839 9 H s 254 -2.314726 10 H s
284 -2.308642 13 H s 264 1.933907 11 H s
15 1.909792 1 C px 274 1.881305 12 H s
130 -1.844547 5 C s 224 -1.822870 8 Na pz
72 -1.783037 3 C s 14 1.750275 1 C s
Vector 49 Occ=0.000000D+00 E= 9.186101D-02
MO Center= 8.1D-01, 3.6D-02, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.895538 1 C s 72 -7.510935 3 C s
102 -7.002927 4 C px 130 -6.644396 5 C s
45 3.737407 2 C py 73 3.538179 3 C px
104 3.266762 4 C pz 161 -3.225284 6 C py
131 3.031052 5 C px 15 2.409281 1 C px
Vector 50 Occ=0.000000D+00 E= 9.790135D-02
MO Center= -5.4D-01, -3.9D-02, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.680513 4 C s 14 4.304366 1 C s
284 -2.154029 13 H s 254 -2.052501 10 H s
159 -1.748769 6 C s 161 -1.584678 6 C py
208 -1.589406 8 Na s 130 -1.526683 5 C s
15 1.442013 1 C px 244 1.378807 9 H s
Vector 51 Occ=0.000000D+00 E= 1.055191D-01
MO Center= 2.2D+00, 8.8D-02, -1.8D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.825945 4 C s 14 7.590382 1 C s
159 -5.551129 6 C s 43 -5.249785 2 C s
102 -4.494766 4 C px 209 3.929543 8 Na s
130 -3.827755 5 C s 72 -3.484236 3 C s
188 2.756434 7 O s 15 2.472123 1 C px
Vector 52 Occ=0.000000D+00 E= 1.096145D-01
MO Center= -3.9D-01, -2.0D-02, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.769029 5 C s 72 -2.513566 3 C s
43 -2.239186 2 C s 159 2.189139 6 C s
16 2.141469 1 C py 160 -1.551329 6 C px
44 1.340327 2 C px 132 -1.231343 5 C py
45 1.144711 2 C py 74 -1.144591 3 C py
Vector 53 Occ=0.000000D+00 E= 1.179072D-01
MO Center= 1.0D-01, 4.3D-03, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.572871 1 C s 101 12.330845 4 C s
72 -8.805132 3 C s 130 -8.796083 5 C s
102 -8.224286 4 C px 15 5.429270 1 C px
43 -5.386531 2 C s 159 -5.267475 6 C s
45 4.768851 2 C py 161 -4.316611 6 C py
Vector 54 Occ=0.000000D+00 E= 1.303099D-01
MO Center= -9.9D-01, 4.1D-02, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.597922 6 C s 160 3.779386 6 C px
72 3.659846 3 C s 43 -3.597851 2 C s
44 -3.529370 2 C px 103 3.543084 4 C py
130 -2.496840 5 C s 284 2.282849 13 H s
101 -2.075397 4 C s 254 -1.900103 10 H s
Vector 55 Occ=0.000000D+00 E= 1.370389D-01
MO Center= -1.2D+00, -1.3D-01, 4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.410389 4 C s 43 -20.124644 2 C s
159 -19.625600 6 C s 15 9.368555 1 C px
132 -8.118354 5 C py 244 7.982132 9 H s
14 7.912958 1 C s 74 7.166004 3 C py
73 -6.508091 3 C px 131 -5.646186 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464055D-01
MO Center= 1.2D-01, 2.2D-02, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.757125 5 C s 72 -10.337977 3 C s
16 7.095635 1 C py 160 -6.603481 6 C px
44 6.267073 2 C px 162 3.869098 6 C pz
132 -3.785879 5 C py 46 -3.676165 2 C pz
74 -3.593809 3 C py 264 2.904967 11 H s
Vector 57 Occ=0.000000D+00 E= 1.475709D-01
MO Center= -1.4D+00, -1.4D-01, 5.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.394838 2 C px 130 8.008491 5 C s
160 -7.683822 6 C px 284 -7.567447 13 H s
254 7.446876 10 H s 72 -7.152266 3 C s
16 6.734891 1 C py 161 -6.070259 6 C py
45 -5.186796 2 C py 264 2.999394 11 H s
Vector 58 Occ=0.000000D+00 E= 1.486003D-01
MO Center= -1.8D+00, 6.4D-02, 5.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -5.860074 9 H s 15 -5.787299 1 C px
14 5.719937 1 C s 254 -4.228930 10 H s
45 3.460715 2 C py 284 -3.259455 13 H s
159 3.011212 6 C s 161 -2.868343 6 C py
101 2.618078 4 C s 74 -2.454443 3 C py
Vector 59 Occ=0.000000D+00 E= 1.512193D-01
MO Center= -5.8D-01, -1.9D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.610671 1 C s 101 21.369623 4 C s
130 -17.538734 5 C s 72 -15.953828 3 C s
43 -11.643245 2 C s 15 11.559091 1 C px
102 -9.626819 4 C px 45 8.224015 2 C py
161 -7.555575 6 C py 159 -7.026293 6 C s
Vector 60 Occ=0.000000D+00 E= 1.575098D-01
MO Center= 5.5D-02, -5.1D-02, 1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -47.129455 6 C s 43 46.584126 2 C s
72 -26.551402 3 C s 130 25.124815 5 C s
131 -25.195653 5 C px 73 24.768907 3 C px
44 17.371359 2 C px 103 -17.364419 4 C py
160 -16.506466 6 C px 274 11.282258 12 H s
Vector 61 Occ=0.000000D+00 E= 1.590661D-01
MO Center= 2.6D-01, 8.0D-02, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.430411 1 C s 15 9.479029 1 C px
101 9.130196 4 C s 264 -7.118664 11 H s
274 -6.983954 12 H s 73 6.019787 3 C px
131 5.505933 5 C px 244 5.407722 9 H s
74 4.514939 3 C py 132 -4.246807 5 C py
Vector 62 Occ=0.000000D+00 E= 1.618352D-01
MO Center= -7.4D-01, -8.3D-02, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.641730 1 C pz 101 -2.754359 4 C s
43 2.676947 2 C s 102 2.554134 4 C px
131 -2.518698 5 C px 274 2.366265 12 H s
46 -2.256809 2 C pz 162 -2.127602 6 C pz
72 -1.589904 3 C s 264 1.530796 11 H s
Vector 63 Occ=0.000000D+00 E= 1.676931D-01
MO Center= -6.1D-01, -4.0D-02, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.581976 6 C s 43 -3.967862 2 C s
74 3.449153 3 C py 132 3.231789 5 C py
103 -2.308771 4 C py 44 -2.086617 2 C px
126 -1.957024 5 C s 68 1.893027 3 C s
39 1.556111 2 C s 155 -1.560081 6 C s
Vector 64 Occ=0.000000D+00 E= 1.694468D-01
MO Center= -3.6D-01, 1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.590523 4 C pz 75 -4.330812 3 C pz
133 -4.187653 5 C pz 46 3.936899 2 C pz
15 -3.758371 1 C px 73 -3.734789 3 C px
102 3.566136 4 C px 162 3.332934 6 C pz
131 -3.120775 5 C px 17 -3.004191 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.823202D-01
MO Center= -3.2D-01, 1.5D-01, 3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.340537 3 C py 45 9.808618 2 C py
132 -9.030192 5 C py 161 8.618640 6 C py
103 7.364642 4 C py 264 7.175603 11 H s
274 -6.619888 12 H s 159 4.991168 6 C s
254 -4.952793 10 H s 72 -4.687364 3 C s
Vector 66 Occ=0.000000D+00 E= 1.868561D-01
MO Center= -2.7D-01, -1.4D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.969942 1 C s 130 -12.355219 5 C s
101 -12.049204 4 C s 72 -11.884997 3 C s
45 9.370519 2 C py 161 -9.352723 6 C py
132 8.377136 5 C py 159 7.716465 6 C s
74 -6.511364 3 C py 160 6.348738 6 C px
Vector 67 Occ=0.000000D+00 E= 1.931031D-01
MO Center= 8.9D-01, -5.5D-02, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.403472 5 C s 72 -10.784762 3 C s
16 10.463029 1 C py 160 -9.436630 6 C px
44 8.136714 2 C px 131 -4.855499 5 C px
73 4.175636 3 C px 103 -3.770879 4 C py
133 3.451829 5 C pz 75 -3.110889 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.957669D-01
MO Center= -1.7D+00, -4.0D-02, 7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.133745 4 C s 14 17.579157 1 C s
44 12.429853 2 C px 160 11.364093 6 C px
15 -8.712510 1 C px 159 8.718116 6 C s
244 -8.075917 9 H s 254 7.749746 10 H s
284 7.599557 13 H s 43 6.755677 2 C s
Vector 69 Occ=0.000000D+00 E= 2.091657D-01
MO Center= 4.8D-01, -9.5D-03, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.042506 1 C s 130 -19.122124 5 C s
72 -18.902062 3 C s 160 9.186210 6 C px
44 8.702079 2 C px 45 8.272865 2 C py
101 -7.611684 4 C s 102 7.281330 4 C px
161 -7.219810 6 C py 159 7.026399 6 C s
Vector 70 Occ=0.000000D+00 E= 2.260872D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 73.982458 2 C s 159 -71.193368 6 C s
16 -36.063907 1 C py 103 -22.113226 4 C py
130 -21.798346 5 C s 161 -16.407086 6 C py
72 16.218377 3 C s 45 -15.442215 2 C py
160 15.487643 6 C px 73 11.918294 3 C px
Vector 71 Occ=0.000000D+00 E= 2.312176D-01
MO Center= -1.1D-01, -1.5D-02, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.745660 1 C s 101 32.567393 4 C s
72 -26.078579 3 C s 130 -21.491755 5 C s
43 -18.811293 2 C s 159 -13.986949 6 C s
102 -10.788921 4 C px 15 10.420683 1 C px
45 9.144866 2 C py 161 -6.346477 6 C py
Vector 72 Occ=0.000000D+00 E= 2.347476D-01
MO Center= -4.6D-01, -1.6D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.693201 1 C s 101 37.377357 4 C s
72 -28.583223 3 C s 130 -27.183332 5 C s
159 -19.411206 6 C s 43 -18.871923 2 C s
102 -11.860530 4 C px 45 10.422704 2 C py
15 10.091224 1 C px 104 8.871863 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.439606D-01
MO Center= -6.1D-01, 4.1D-02, 9.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 71.830332 3 C s 130 -69.579118 5 C s
44 -41.425039 2 C px 16 -40.077992 1 C py
160 39.931830 6 C px 43 -37.145394 2 C s
73 -33.623214 3 C px 159 31.844109 6 C s
131 29.870694 5 C px 103 18.112477 4 C py
Vector 74 Occ=0.000000D+00 E= 2.478123D-01
MO Center= 1.2D+00, -2.1D-02, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -41.914249 4 C s 14 40.516035 1 C s
130 -27.741638 5 C s 159 24.547311 6 C s
131 20.369721 5 C px 160 18.349878 6 C px
72 -17.130151 3 C s 73 14.598826 3 C px
43 11.897346 2 C s 132 11.109592 5 C py
Vector 75 Occ=0.000000D+00 E= 2.579768D-01
MO Center= 2.3D-01, 1.9D-02, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.069421 4 C s 159 -34.719338 6 C s
43 -29.307050 2 C s 131 -15.726240 5 C px
73 -14.284535 3 C px 160 -10.205387 6 C px
132 -9.583253 5 C py 44 -8.586540 2 C px
74 7.482109 3 C py 133 6.962294 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.676914D-01
MO Center= 1.6D+00, 5.2D-02, -9.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.007826 4 C s 159 -17.157197 6 C s
43 -15.708199 2 C s 14 8.528864 1 C s
102 -8.469753 4 C px 132 -7.837506 5 C py
44 -7.595261 2 C px 74 7.473378 3 C py
73 -5.341188 3 C px 208 4.973583 8 Na s
Vector 77 Occ=0.000000D+00 E= 2.860486D-01
MO Center= 1.7D+00, 6.1D-02, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.671499 4 C s 14 44.742256 1 C s
159 -22.868668 6 C s 43 -22.681436 2 C s
72 -22.128046 3 C s 102 -20.208460 4 C px
130 -16.221287 5 C s 15 13.909868 1 C px
132 -10.035102 5 C py 74 8.914806 3 C py
Vector 78 Occ=0.000000D+00 E= 2.990481D-01
MO Center= 4.1D-01, 3.8D-04, 1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -58.070557 5 C s 72 55.989098 3 C s
16 -43.520045 1 C py 160 35.662770 6 C px
44 -32.723592 2 C px 45 -17.582603 2 C py
43 15.621638 2 C s 161 -14.606933 6 C py
159 -13.768452 6 C s 131 12.790455 5 C px
Vector 79 Occ=0.000000D+00 E= 3.133775D-01
MO Center= 6.2D-01, -2.0D-01, 1.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 35.152675 5 C s 159 -26.313798 6 C s
72 -25.081393 3 C s 131 -22.282772 5 C px
43 21.998590 2 C s 73 16.666922 3 C px
160 -16.102682 6 C px 161 12.915301 6 C py
14 -11.135789 1 C s 16 10.301482 1 C py
Vector 80 Occ=0.000000D+00 E= 3.149184D-01
MO Center= -1.0D+00, 7.0D-02, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.566416 1 C s 101 -30.935333 4 C s
72 -25.543352 3 C s 43 21.568000 2 C s
73 18.215714 3 C px 45 15.799417 2 C py
44 15.408725 2 C px 130 -13.712964 5 C s
132 13.490716 5 C py 159 13.425664 6 C s
Vector 81 Occ=0.000000D+00 E= 3.157686D-01
MO Center= 7.3D-01, 5.0D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.799444 4 C s 14 14.673510 1 C s
72 -13.945245 3 C s 159 -12.389156 6 C s
97 -10.960447 4 C s 45 7.101646 2 C py
131 -6.608706 5 C px 15 5.379743 1 C px
43 -5.271055 2 C s 160 -5.242822 6 C px
Vector 82 Occ=0.000000D+00 E= 3.263829D-01
MO Center= -7.2D-01, 4.7D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.186197 5 C s 161 10.819639 6 C py
45 -9.561807 2 C py 14 -9.391475 1 C s
15 -8.084644 1 C px 132 -7.823687 5 C py
254 7.466162 10 H s 74 7.303561 3 C py
284 7.156730 13 H s 264 -6.506391 11 H s
Vector 83 Occ=0.000000D+00 E= 3.306933D-01
MO Center= -1.3D-01, -6.9D-02, 7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -40.007519 5 C s 72 39.136256 3 C s
160 27.596618 6 C px 44 -27.293510 2 C px
16 -24.088995 1 C py 43 -22.358319 2 C s
159 21.829824 6 C s 131 19.791154 5 C px
73 -19.682735 3 C px 103 10.632837 4 C py
Vector 84 Occ=0.000000D+00 E= 3.325959D-01
MO Center= 2.9D-01, 1.5D-03, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.787830 1 C s 101 28.879887 4 C s
72 -14.823619 3 C s 15 14.545924 1 C px
130 -13.746935 5 C s 159 -13.473103 6 C s
43 -11.479500 2 C s 102 -8.450309 4 C px
244 7.699561 9 H s 45 7.432163 2 C py
Vector 85 Occ=0.000000D+00 E= 3.422691D-01
MO Center= 2.3D-01, 5.5D-02, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -42.867174 6 C s 43 40.878845 2 C s
131 -21.450606 5 C px 72 -20.533280 3 C s
130 20.281561 5 C s 73 19.981692 3 C px
103 -19.889725 4 C py 44 14.924711 2 C px
160 -14.470556 6 C px 161 -8.437994 6 C py
Vector 86 Occ=0.000000D+00 E= 3.574445D-01
MO Center= 2.0D+00, 7.3D-02, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.653990 4 C s 14 9.831173 1 C s
43 -7.595726 2 C s 130 -4.740278 5 C s
159 -4.560291 6 C s 189 3.744855 7 O px
191 -3.494846 7 O pz 72 -3.032237 3 C s
97 3.038338 4 C s 209 2.465392 8 Na s
Vector 87 Occ=0.000000D+00 E= 3.771465D-01
MO Center= -2.5D-01, 7.7D-03, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.966116 1 C s 101 32.333906 4 C s
72 -24.433168 3 C s 130 -23.275965 5 C s
15 21.297094 1 C px 159 -14.070954 6 C s
43 -13.491111 2 C s 45 10.643714 2 C py
244 10.073492 9 H s 161 -9.712843 6 C py
Vector 88 Occ=0.000000D+00 E= 3.850432D-01
MO Center= -8.4D-01, -1.3D-02, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.607101 6 C s 43 22.290105 2 C s
130 19.304205 5 C s 131 -18.495972 5 C px
72 -17.372004 3 C s 73 15.744206 3 C px
103 -14.767899 4 C py 160 -12.454541 6 C px
44 11.773522 2 C px 74 11.331904 3 C py
Vector 89 Occ=0.000000D+00 E= 3.851791D-01
MO Center= 2.2D+00, 6.0D-02, -1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.557580 4 C s 43 -13.023019 2 C s
159 -9.578266 6 C s 73 -7.627368 3 C px
44 -6.777729 2 C px 14 -6.232041 1 C s
208 -5.521191 8 Na s 188 -5.359862 7 O s
160 -4.713962 6 C px 131 -4.637787 5 C px
Vector 90 Occ=0.000000D+00 E= 4.131015D-01
MO Center= 6.9D-01, 2.5D-02, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.011508 4 C s 14 10.901996 1 C s
188 -6.669998 7 O s 159 -6.238258 6 C s
161 -4.852265 6 C py 43 -4.469979 2 C s
45 3.902299 2 C py 97 -3.621978 4 C s
72 -3.602759 3 C s 284 -3.554904 13 H s
Vector 91 Occ=0.000000D+00 E= 4.169702D-01
MO Center= -3.3D-01, -1.5D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.456722 2 C s 159 -10.237598 6 C s
45 -8.963193 2 C py 161 -8.184162 6 C py
126 4.784508 5 C s 254 4.660323 10 H s
68 -4.519571 3 C s 103 -4.461660 4 C py
72 4.044882 3 C s 284 -4.022175 13 H s
Vector 92 Occ=0.000000D+00 E= 4.477749D-01
MO Center= -7.2D-01, 5.0D-03, 4.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.952693 4 C s 14 22.289514 1 C s
159 -13.131283 6 C s 72 -12.184987 3 C s
43 -10.780545 2 C s 102 -8.641058 4 C px
15 8.465001 1 C px 45 7.292707 2 C py
10 6.642110 1 C s 130 -6.412567 5 C s
Vector 93 Occ=0.000000D+00 E= 4.505224D-01
MO Center= 1.7D+00, 3.9D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.339716 5 C s 72 28.584884 3 C s
16 -16.396184 1 C py 44 -15.522879 2 C px
160 15.543289 6 C px 131 14.615935 5 C px
73 -14.312351 3 C px 43 -11.938432 2 C s
159 10.088439 6 C s 45 -8.203529 2 C py
Vector 94 Occ=0.000000D+00 E= 4.526839D-01
MO Center= -6.3D-01, -1.9D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.279323 1 C s 101 18.377240 4 C s
102 -12.275056 4 C px 72 -8.105605 3 C s
159 -7.571355 6 C s 130 -7.298052 5 C s
43 -7.080914 2 C s 15 6.864264 1 C px
45 5.474568 2 C py 188 5.365853 7 O s
Vector 95 Occ=0.000000D+00 E= 4.723660D-01
MO Center= 1.4D+00, 7.1D-02, -6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.827957 4 C s 14 18.331246 1 C s
102 -12.029137 4 C px 43 -9.648134 2 C s
159 -9.461381 6 C s 130 -8.880892 5 C s
72 -7.887844 3 C s 161 -4.681304 6 C py
45 4.646905 2 C py 68 -4.457779 3 C s
Vector 96 Occ=0.000000D+00 E= 4.855059D-01
MO Center= -7.3D-01, -3.0D-02, 4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.410249 5 C s 72 11.207095 3 C s
16 -7.190059 1 C py 43 6.475386 2 C s
159 -6.111200 6 C s 160 5.458577 6 C px
155 5.220703 6 C s 39 -5.160508 2 C s
68 -4.987697 3 C s 44 -4.933423 2 C px
Vector 97 Occ=0.000000D+00 E= 5.165321D-01
MO Center= -5.7D-01, -5.1D-02, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.212753 1 C s 97 8.693280 4 C s
130 -7.841295 5 C s 72 -7.429039 3 C s
188 -6.240448 7 O s 10 -4.685479 1 C s
45 3.953608 2 C py 244 -3.845713 9 H s
161 -3.811231 6 C py 243 -3.701994 9 H s
center of mass
--------------
x = 0.54803735 y = 0.01826207 z = -0.15812293
moments of inertia (a.u.)
------------------
690.982042960986 -45.715727733751 717.473629402943
-45.715727733751 1827.948704251060 29.810764377215
717.473629402943 29.810764377215 1765.839621991442
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.274579 -9.704814 -9.704814 22.684207
1 0 1 0 0.089091 -0.281328 -0.281328 0.651748
1 0 0 1 -2.465207 0.928470 0.928470 -4.322147
2 2 0 0 -12.102350 -385.105752 -385.105752 758.109153
2 1 1 0 0.605955 -11.056687 -11.056687 22.719329
2 1 0 1 -16.665391 175.267089 175.267089 -367.199568
2 0 2 0 -34.005957 -111.834238 -111.834238 189.662520
2 0 1 1 -0.565978 7.428010 7.428010 -15.421999
2 0 0 2 -27.353361 -108.615271 -108.615271 189.877181
Line search:
step= 1.00 grad=-2.2D-04 hess= 1.4D-04 energy= -469.302601 mode=downhill
new step= 0.78 predicted energy= -469.302608
--------
Step 24
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.18476570 -0.11259254 0.92704945
2 C 6.0000 -1.57160299 1.11979868 0.71667675
3 C 6.0000 -0.25638533 1.19979781 0.28074699
4 C 6.0000 0.51471084 0.03820567 0.03347127
5 C 6.0000 -0.12238131 -1.20237020 0.28344828
6 C 6.0000 -1.43987159 -1.26924507 0.71566553
7 O 8.0000 1.74347939 0.09573217 -0.42873154
8 Na 11.0000 3.17124228 0.11369318 -1.81626150
9 H 1.0000 -3.20182283 -0.16941275 1.28611426
10 H 1.0000 -2.12195646 2.03376635 0.90721914
11 H 1.0000 0.21397856 2.16469846 0.13335840
12 H 1.0000 0.45098517 -2.11011066 0.13934395
13 H 1.0000 -1.88578570 -2.23892628 0.90479785
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 335.5354926945
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
22.5352138611 0.6388476423 -4.3379520868
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.59915E-07
Largest S eigenvalue : 7.86526E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.60D-07 7.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 25392.7
Time prior to 1st pass: 25392.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3025745659 -8.05D+02 1.22D-04 2.02D-04 25457.3
d= 0,ls=0.0,diis 2 -469.3026081294 -3.36D-05 2.13D-05 7.83D-06 25521.8
d= 0,ls=0.0,diis 3 -469.3026078734 2.56D-07 9.59D-06 1.29D-05 25586.3
Total DFT energy = -469.302607873395
One electron energy = -1311.765316646295
Coulomb energy = 564.550266262761
Exchange-Corr. energy = -57.623050184353
Nuclear repulsion energy = 335.535492694492
Numeric. integr. density = 59.999967951017
Total iterative time = 193.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246628D+00
MO Center= 3.2D+00, 1.1D-01, -1.8D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658521 8 Na s 207 0.455497 8 Na s
205 -0.276329 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183605D+00
MO Center= 3.2D+00, 1.1D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.491862 8 Na pz 213 0.398899 8 Na px
212 0.367344 8 Na pz 210 0.297689 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183396D+00
MO Center= 3.2D+00, 1.1D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633299 8 Na py 211 0.472788 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181385D+00
MO Center= 3.2D+00, 1.1D-01, -1.8D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.489316 8 Na px 215 -0.396788 8 Na pz
210 0.366518 8 Na px 212 -0.297356 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.368326D-01
MO Center= 1.4D+00, 7.6D-02, -3.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474212 7 O s 184 0.373237 7 O s
93 0.196580 4 C s 176 -0.163788 7 O s
Vector 14 Occ=2.000000D+00 E=-7.973334D-01
MO Center= -1.0D+00, -4.7D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235426 2 C s 151 0.235092 6 C s
6 0.233749 1 C s 64 0.180187 3 C s
122 0.179588 5 C s
Vector 15 Occ=2.000000D+00 E=-7.005564D-01
MO Center= -8.6D-01, -3.8D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.255962 6 C s 35 0.253969 2 C s
64 0.247610 3 C s 122 -0.244996 5 C s
Vector 16 Occ=2.000000D+00 E=-6.753244D-01
MO Center= -8.1D-01, -3.8D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.290086 1 C s 93 -0.229973 4 C s
122 -0.191607 5 C s 64 -0.188478 3 C s
180 0.163726 7 O s
Vector 17 Occ=2.000000D+00 E=-5.613600D-01
MO Center= -7.5D-01, -3.1D-02, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207752 2 C s 122 0.204451 5 C s
151 -0.205079 6 C s 64 -0.202470 3 C s
Vector 18 Occ=2.000000D+00 E=-5.413552D-01
MO Center= -7.9D-01, -3.8D-02, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.242865 4 C s 6 0.217093 1 C s
Vector 19 Occ=2.000000D+00 E=-4.673784D-01
MO Center= -1.0D+00, -4.9D-02, 5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153080 1 C px
Vector 20 Occ=2.000000D+00 E=-4.162870D-01
MO Center= -3.0D-01, -2.1D-02, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.166662 7 O px 93 0.163530 4 C s
Vector 21 Occ=2.000000D+00 E=-4.151862D-01
MO Center= -6.8D-01, -2.1D-02, 4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185692 4 C py 8 0.169274 1 C py
152 0.159432 6 C px 36 -0.154368 2 C px
Vector 22 Occ=2.000000D+00 E=-3.799021D-01
MO Center= -2.9D-02, 3.0D-03, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205381 7 O px 94 0.196578 4 C px
185 -0.182950 7 O px
Vector 23 Occ=2.000000D+00 E=-3.760954D-01
MO Center= -9.0D-01, -3.9D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.150953 6 C py
Vector 24 Occ=2.000000D+00 E=-3.466492D-01
MO Center= 2.1D-01, 1.8D-02, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.204670 4 C pz 183 0.181035 7 O pz
187 0.162406 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.192208D-01
MO Center= -1.2D+00, -5.6D-02, 5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171985 1 C px 152 -0.157013 6 C px
36 -0.154502 2 C px
Vector 26 Occ=2.000000D+00 E=-3.079000D-01
MO Center= -6.7D-01, -2.9D-02, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180339 1 C py 37 -0.153689 2 C py
Vector 27 Occ=2.000000D+00 E=-2.798261D-01
MO Center= -3.7D-01, -1.4D-02, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224171 7 O pz 187 0.209462 7 O pz
9 -0.179079 1 C pz 179 0.155035 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.145792D-01
MO Center= 1.2D+00, 6.4D-02, -2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.369097 7 O py 182 0.359277 7 O py
178 0.251993 7 O py 99 -0.244372 4 C py
Vector 29 Occ=2.000000D+00 E=-2.113307D-01
MO Center= -6.8D-01, -2.8D-02, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187612 3 C pz 125 -0.187049 5 C pz
38 0.179677 2 C pz 154 -0.180175 6 C pz
Vector 30 Occ=2.000000D+00 E=-1.610482D-01
MO Center= -1.3D-01, -2.0D-03, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.219758 7 O pz 187 0.219303 7 O pz
9 0.191557 1 C pz 13 0.184702 1 C pz
101 0.176172 4 C s 125 -0.154992 5 C pz
67 -0.153769 3 C pz 179 0.152239 7 O pz
129 -0.150533 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.780942D-02
MO Center= 3.9D+00, 1.2D-01, -2.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.014791 8 Na s 14 -0.343954 1 C s
101 -0.338811 4 C s 209 0.337139 8 Na s
207 -0.205790 8 Na s 188 -0.169060 7 O s
43 0.158409 2 C s 159 0.154277 6 C s
Vector 32 Occ=0.000000D+00 E=-9.298946D-03
MO Center= 3.6D+00, 1.0D-01, -2.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.276284 2 C s 159 -1.253754 6 C s
72 0.932754 3 C s 130 -0.892921 5 C s
264 -0.832152 11 H s 274 0.834873 12 H s
74 0.773296 3 C py 16 -0.755920 1 C py
132 0.744057 5 C py 45 -0.725600 2 C py
Vector 33 Occ=0.000000D+00 E=-7.638022D-03
MO Center= 3.3D+00, 1.1D-01, -2.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.572463 1 C s 101 0.897374 4 C s
102 -0.827827 4 C px 72 -0.693423 3 C s
130 -0.667673 5 C s 159 -0.461336 6 C s
43 -0.408256 2 C s 73 0.368512 3 C px
45 0.341376 2 C py 131 0.323001 5 C px
Vector 34 Occ=0.000000D+00 E=-1.076054D-03
MO Center= 6.2D+00, 1.7D-01, -4.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.625485 1 C s 102 -1.058435 4 C px
209 0.971624 8 Na s 225 -0.945567 8 Na s
72 -0.741509 3 C s 226 -0.694909 8 Na px
130 -0.654261 5 C s 208 0.655299 8 Na s
101 0.641331 4 C s 228 0.546879 8 Na pz
Vector 35 Occ=0.000000D+00 E= 6.012359D-03
MO Center= 7.8D-01, 6.8D-02, 2.4D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.839606 1 C s 102 -1.146510 4 C px
225 1.144388 8 Na s 72 -1.071226 3 C s
130 -1.050050 5 C s 101 0.936750 4 C s
159 -0.841364 6 C s 43 -0.746168 2 C s
15 0.713079 1 C px 244 0.513912 9 H s
Vector 36 Occ=0.000000D+00 E= 1.781481D-02
MO Center= 3.0D+00, 1.1D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.764212 5 C s 72 1.739859 3 C s
227 -1.654404 8 Na py 223 1.385794 8 Na py
43 -1.067136 2 C s 73 -0.968846 3 C px
159 0.964822 6 C s 131 0.921424 5 C px
44 -0.897817 2 C px 160 0.887823 6 C px
Vector 37 Occ=0.000000D+00 E= 1.895761D-02
MO Center= 3.2D+00, 1.1D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.299386 8 Na px 222 1.239593 8 Na px
14 1.120291 1 C s 228 -1.034700 8 Na pz
101 0.705293 4 C s 224 0.649169 8 Na pz
72 -0.602305 3 C s 102 -0.519793 4 C px
97 0.453479 4 C s 73 0.427013 3 C px
Vector 38 Occ=0.000000D+00 E= 2.361571D-02
MO Center= 1.1D+00, 4.8D-02, -9.5D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.824886 1 C s 102 -2.265747 4 C px
130 -1.705380 5 C s 72 -1.679830 3 C s
224 1.555660 8 Na pz 45 1.355301 2 C py
244 -1.334214 9 H s 161 -1.257956 6 C py
222 -1.155767 8 Na px 254 -1.107888 10 H s
Vector 39 Occ=0.000000D+00 E= 2.972914D-02
MO Center= -7.3D-01, -3.5D-02, 4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.598024 5 C pz 75 -0.580797 3 C pz
162 -0.542171 6 C pz 46 0.531781 2 C pz
44 0.318186 2 C px 223 -0.307827 8 Na py
160 -0.283715 6 C px 284 -0.269736 13 H s
129 0.265432 5 C pz 42 0.263334 2 C pz
Vector 40 Occ=0.000000D+00 E= 3.495056D-02
MO Center= -3.4D-01, -1.9D-01, 1.3D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.736509 6 C s 43 -3.371132 2 C s
284 -3.346992 13 H s 264 3.087651 11 H s
274 -3.099150 12 H s 254 3.052433 10 H s
130 2.938343 5 C s 72 -2.885303 3 C s
16 2.629464 1 C py 44 2.600043 2 C px
Vector 41 Occ=0.000000D+00 E= 3.643441D-02
MO Center= 6.6D-01, 1.3D-01, -4.9D-01, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -3.470599 9 H s 43 3.333671 2 C s
101 -2.949999 4 C s 159 2.743460 6 C s
15 -2.345156 1 C px 254 -2.137536 10 H s
14 1.825315 1 C s 284 -1.684395 13 H s
132 1.550944 5 C py 226 -1.467985 8 Na px
Vector 42 Occ=0.000000D+00 E= 4.729724D-02
MO Center= -1.8D-01, 1.3D-02, 3.7D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.150726 4 C s 14 6.928576 1 C s
15 5.834216 1 C px 274 -5.236993 12 H s
264 -5.103155 11 H s 244 4.770676 9 H s
159 -4.566136 6 C s 43 -4.460672 2 C s
132 -3.926653 5 C py 74 3.840155 3 C py
Vector 43 Occ=0.000000D+00 E= 5.007994D-02
MO Center= -5.8D-01, -3.1D-02, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.793573 4 C s 14 -1.577162 1 C s
104 -1.244232 4 C pz 72 1.065774 3 C s
102 1.047718 4 C px 17 -0.967943 1 C pz
244 0.849576 9 H s 130 0.805677 5 C s
75 0.753196 3 C pz 133 0.697653 5 C pz
Vector 44 Occ=0.000000D+00 E= 5.820887D-02
MO Center= -5.8D-01, -9.3D-03, 4.2D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.456716 2 C s 159 -10.357755 6 C s
274 7.463710 12 H s 264 -7.374397 11 H s
131 -7.067852 5 C px 73 6.646650 3 C px
103 -5.673449 4 C py 284 -5.611434 13 H s
254 5.449293 10 H s 44 5.088003 2 C px
Vector 45 Occ=0.000000D+00 E= 6.295185D-02
MO Center= 2.0D+00, 1.0D-01, -1.4D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.377163 1 C s 244 4.283054 9 H s
101 3.795566 4 C s 15 3.739760 1 C px
102 -3.710120 4 C px 254 -3.645393 10 H s
284 -3.396401 13 H s 72 -3.204089 3 C s
130 -3.023001 5 C s 45 2.913929 2 C py
Vector 46 Occ=0.000000D+00 E= 7.900902D-02
MO Center= 2.2D+00, -3.1D-01, -1.5D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.415365 6 C s 274 3.371363 12 H s
284 -3.147986 13 H s 130 -3.019925 5 C s
244 2.720557 9 H s 254 -2.577464 10 H s
132 2.500533 5 C py 223 2.208441 8 Na py
101 -2.194281 4 C s 161 -2.152250 6 C py
Vector 47 Occ=0.000000D+00 E= 7.944296D-02
MO Center= 1.4D+00, 3.5D-01, -1.3D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.645583 10 H s 264 -3.602967 11 H s
244 -3.274018 9 H s 284 3.215430 13 H s
72 3.161390 3 C s 43 -3.043510 2 C s
101 2.688539 4 C s 45 -2.620483 2 C py
74 2.555960 3 C py 274 -2.502849 12 H s
Vector 48 Occ=0.000000D+00 E= 8.087452D-02
MO Center= 3.0D+00, 1.1D-01, -1.3D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.605519 9 H s 254 -2.305342 10 H s
284 -2.297208 13 H s 15 1.923137 1 C px
264 1.915487 11 H s 274 1.855405 12 H s
130 -1.837546 5 C s 224 -1.804914 8 Na pz
72 -1.777380 3 C s 14 1.745245 1 C s
Vector 49 Occ=0.000000D+00 E= 9.184222D-02
MO Center= 8.1D-01, 3.5D-02, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.056202 1 C s 72 -7.591649 3 C s
102 -7.038321 4 C px 130 -6.729187 5 C s
45 3.792063 2 C py 73 3.570577 3 C px
104 3.270109 4 C pz 161 -3.274301 6 C py
131 3.055162 5 C px 15 2.481428 1 C px
Vector 50 Occ=0.000000D+00 E= 9.794913D-02
MO Center= -4.7D-01, -3.7D-02, -8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.100025 4 C s 14 4.717085 1 C s
284 -2.203311 13 H s 254 -2.101283 10 H s
159 -1.949037 6 C s 130 -1.726182 5 C s
161 -1.671649 6 C py 208 -1.605159 8 Na s
15 1.589034 1 C px 43 -1.555487 2 C s
Vector 51 Occ=0.000000D+00 E= 1.054347D-01
MO Center= 2.2D+00, 8.3D-02, -1.8D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.429795 4 C s 14 7.042349 1 C s
159 -5.410136 6 C s 43 -5.079905 2 C s
102 -4.297461 4 C px 209 3.920500 8 Na s
130 -3.605146 5 C s 72 -3.261503 3 C s
188 2.718463 7 O s 15 2.319656 1 C px
Vector 52 Occ=0.000000D+00 E= 1.095097D-01
MO Center= -3.8D-01, -1.9D-02, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.791392 5 C s 72 -2.529875 3 C s
43 -2.410194 2 C s 159 2.347873 6 C s
16 2.188113 1 C py 160 -1.550803 6 C px
44 1.328414 2 C px 132 -1.281387 5 C py
45 1.197011 2 C py 74 -1.194354 3 C py
Vector 53 Occ=0.000000D+00 E= 1.178377D-01
MO Center= 9.6D-02, 3.4D-03, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.662372 1 C s 101 12.434911 4 C s
72 -8.851322 3 C s 130 -8.856147 5 C s
102 -8.303696 4 C px 15 5.485128 1 C px
43 -5.430588 2 C s 159 -5.332655 6 C s
45 4.792845 2 C py 161 -4.339022 6 C py
Vector 54 Occ=0.000000D+00 E= 1.303156D-01
MO Center= -9.9D-01, 4.1D-02, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.676778 6 C s 160 3.750014 6 C px
43 -3.659411 2 C s 72 3.601264 3 C s
103 3.564252 4 C py 44 -3.500293 2 C px
130 -2.428095 5 C s 284 2.305926 13 H s
101 -2.095836 4 C s 254 -1.917256 10 H s
Vector 55 Occ=0.000000D+00 E= 1.370609D-01
MO Center= -1.2D+00, -1.3D-01, 4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.394400 4 C s 43 -20.131356 2 C s
159 -19.639377 6 C s 15 9.364271 1 C px
132 -8.118828 5 C py 244 7.984199 9 H s
14 7.845337 1 C s 74 7.157277 3 C py
73 -6.542977 3 C px 131 -5.686460 5 C px
Vector 56 Occ=0.000000D+00 E= 1.463660D-01
MO Center= 1.3D-01, 1.9D-02, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.839521 5 C s 72 -10.406036 3 C s
16 7.085799 1 C py 160 -6.597140 6 C px
44 6.239141 2 C px 162 3.857240 6 C pz
132 -3.805612 5 C py 46 -3.658363 2 C pz
74 -3.602794 3 C py 264 2.883773 11 H s
Vector 57 Occ=0.000000D+00 E= 1.475888D-01
MO Center= -1.4D+00, -1.7D-01, 5.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.445873 2 C px 130 8.040330 5 C s
160 -7.721336 6 C px 284 -7.641481 13 H s
254 7.448368 10 H s 72 -7.271688 3 C s
16 6.770063 1 C py 161 -6.138545 6 C py
45 -5.165537 2 C py 264 3.023243 11 H s
Vector 58 Occ=0.000000D+00 E= 1.486613D-01
MO Center= -1.8D+00, 8.4D-02, 5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -5.886020 1 C px 244 -5.902911 9 H s
14 5.437336 1 C s 254 -4.254973 10 H s
45 3.436635 2 C py 284 -3.176536 13 H s
159 3.095189 6 C s 161 -2.775692 6 C py
132 2.525579 5 C py 74 -2.487275 3 C py
Vector 59 Occ=0.000000D+00 E= 1.514314D-01
MO Center= -5.8D-01, -1.8D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.279984 1 C s 101 21.183370 4 C s
130 -17.484054 5 C s 72 -15.728294 3 C s
43 -11.616858 2 C s 15 11.452484 1 C px
102 -9.492976 4 C px 45 8.195405 2 C py
161 -7.471377 6 C py 159 -6.830128 6 C s
Vector 60 Occ=0.000000D+00 E= 1.575455D-01
MO Center= 6.5D-02, -1.1D-01, 1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -47.114996 6 C s 43 46.632660 2 C s
72 -26.632151 3 C s 130 25.293086 5 C s
131 -25.289353 5 C px 73 24.682721 3 C px
44 17.386487 2 C px 103 -17.289909 4 C py
160 -16.484538 6 C px 274 11.393540 12 H s
Vector 61 Occ=0.000000D+00 E= 1.589648D-01
MO Center= 2.7D-01, 1.3D-01, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.638625 1 C s 15 9.443875 1 C px
101 9.291962 4 C s 264 -7.302999 11 H s
274 -6.847960 12 H s 73 6.382043 3 C px
244 5.388796 9 H s 131 5.146419 5 C px
74 4.602344 3 C py 72 -4.288012 3 C s
Vector 62 Occ=0.000000D+00 E= 1.619798D-01
MO Center= -7.5D-01, -8.1D-02, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.576270 1 C pz 43 2.639681 2 C s
101 -2.623932 4 C s 102 2.473725 4 C px
131 -2.367120 5 C px 46 -2.259878 2 C pz
274 2.248557 12 H s 162 -2.139152 6 C pz
72 -1.732251 3 C s 264 1.430530 11 H s
Vector 63 Occ=0.000000D+00 E= 1.676483D-01
MO Center= -6.0D-01, -3.9D-02, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.671418 6 C s 43 -4.044863 2 C s
74 3.470887 3 C py 132 3.251649 5 C py
103 -2.302799 4 C py 44 -2.113991 2 C px
126 -1.957273 5 C s 68 1.891711 3 C s
160 1.612556 6 C px 39 1.556736 2 C s
Vector 64 Occ=0.000000D+00 E= 1.694604D-01
MO Center= -3.6D-01, 1.1D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.582335 4 C pz 75 -4.299825 3 C pz
133 -4.170784 5 C pz 46 3.921834 2 C pz
15 -3.871676 1 C px 73 -3.831180 3 C px
102 3.609431 4 C px 162 3.316153 6 C pz
131 -3.171901 5 C px 17 -2.958631 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.823276D-01
MO Center= -3.2D-01, 1.6D-01, 3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.331331 3 C py 45 9.819827 2 C py
132 -9.004796 5 C py 161 8.597191 6 C py
103 7.342150 4 C py 264 7.161435 11 H s
274 -6.597326 12 H s 159 5.019749 6 C s
254 -4.938873 10 H s 72 -4.788216 3 C s
Vector 66 Occ=0.000000D+00 E= 1.868333D-01
MO Center= -2.6D-01, -1.4D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.059048 1 C s 130 -12.446829 5 C s
72 -11.933594 3 C s 101 -11.831035 4 C s
45 9.392157 2 C py 161 -9.387056 6 C py
132 8.352915 5 C py 159 7.625647 6 C s
74 -6.480889 3 C py 160 6.291486 6 C px
Vector 67 Occ=0.000000D+00 E= 1.930941D-01
MO Center= 8.6D-01, -5.8D-02, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.728383 5 C s 72 -11.018614 3 C s
16 10.705111 1 C py 160 -9.648396 6 C px
44 8.291674 2 C px 131 -4.959320 5 C px
73 4.255277 3 C px 103 -3.789802 4 C py
133 3.459242 5 C pz 75 -3.112729 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.957396D-01
MO Center= -1.7D+00, -3.8D-02, 7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.130288 4 C s 14 17.674930 1 C s
44 12.458684 2 C px 160 11.356714 6 C px
15 -8.699926 1 C px 159 8.718455 6 C s
244 -8.065791 9 H s 254 7.734580 10 H s
284 7.574921 13 H s 43 6.753750 2 C s
Vector 69 Occ=0.000000D+00 E= 2.087815D-01
MO Center= 5.0D-01, -8.7D-03, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.851554 1 C s 130 -18.538055 5 C s
72 -18.359339 3 C s 160 9.121533 6 C px
44 8.686320 2 C px 101 -8.300725 4 C s
45 8.091068 2 C py 102 7.491082 4 C px
159 7.380507 6 C s 161 -7.055073 6 C py
Vector 70 Occ=0.000000D+00 E= 2.261015D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 73.921674 2 C s 159 -71.134485 6 C s
16 -35.986702 1 C py 103 -22.055892 4 C py
130 -21.710006 5 C s 161 -16.457881 6 C py
72 15.942352 3 C s 45 -15.421707 2 C py
160 15.490173 6 C px 73 11.945628 3 C px
Vector 71 Occ=0.000000D+00 E= 2.310240D-01
MO Center= -5.7D-02, -1.1D-02, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.502482 1 C s 101 35.626223 4 C s
72 -28.359469 3 C s 130 -23.809465 5 C s
43 -20.415608 2 C s 159 -15.397771 6 C s
102 -11.565894 4 C px 15 11.277130 1 C px
45 10.005963 2 C py 161 -7.055679 6 C py
Vector 72 Occ=0.000000D+00 E= 2.345101D-01
MO Center= -5.4D-01, -2.3D-02, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 52.944646 1 C s 101 34.096126 4 C s
72 -26.033470 3 C s 130 -25.275085 5 C s
159 -17.789610 6 C s 43 -17.064951 2 C s
102 -10.686583 4 C px 45 9.573328 2 C py
15 9.174616 1 C px 104 8.398709 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.441151D-01
MO Center= -6.1D-01, 4.7D-02, -1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 72.131618 3 C s 130 -69.280575 5 C s
44 -41.481418 2 C px 16 -40.017278 1 C py
160 39.732828 6 C px 43 -37.076105 2 C s
73 -33.697050 3 C px 159 31.664298 6 C s
131 29.629861 5 C px 103 17.960474 4 C py
Vector 74 Occ=0.000000D+00 E= 2.476853D-01
MO Center= 1.2D+00, -2.7D-02, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 41.310863 1 C s 101 -41.409767 4 C s
130 -28.734377 5 C s 159 24.698699 6 C s
131 20.691849 5 C px 160 18.737125 6 C px
72 -16.966670 3 C s 73 14.403464 3 C px
43 11.297316 2 C s 132 11.103320 5 C py
Vector 75 Occ=0.000000D+00 E= 2.579671D-01
MO Center= 2.3D-01, 2.0D-02, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.172666 4 C s 159 -34.821752 6 C s
43 -29.387064 2 C s 131 -15.807687 5 C px
73 -14.413895 3 C px 160 -10.138735 6 C px
132 -9.569515 5 C py 44 -8.626184 2 C px
74 7.472536 3 C py 133 6.918528 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.680645D-01
MO Center= 1.6D+00, 5.1D-02, -9.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.489327 4 C s 159 -16.915207 6 C s
43 -15.487170 2 C s 14 8.144281 1 C s
102 -8.143467 4 C px 132 -7.675287 5 C py
44 -7.614876 2 C px 74 7.355611 3 C py
73 -5.506979 3 C px 208 4.972894 8 Na s
Vector 77 Occ=0.000000D+00 E= 2.862079D-01
MO Center= 1.7D+00, 6.0D-02, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.135203 4 C s 14 44.379484 1 C s
159 -23.588437 6 C s 43 -23.325732 2 C s
72 -21.758176 3 C s 102 -20.238151 4 C px
130 -16.170728 5 C s 15 13.950880 1 C px
132 -10.305535 5 C py 74 9.160206 3 C py
Vector 78 Occ=0.000000D+00 E= 2.985208D-01
MO Center= 4.8D-01, -8.3D-04, -6.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -58.522307 5 C s 72 56.444691 3 C s
16 -43.431460 1 C py 160 35.849820 6 C px
44 -32.824972 2 C px 45 -17.713374 2 C py
43 14.701647 2 C s 161 -14.722928 6 C py
131 13.307491 5 C px 159 -12.643600 6 C s
Vector 79 Occ=0.000000D+00 E= 3.131630D-01
MO Center= 5.9D-01, -1.5D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.582494 5 C s 159 -26.265049 6 C s
72 -24.899102 3 C s 43 23.805120 2 C s
131 -21.323487 5 C px 73 17.408234 3 C px
160 -14.353699 6 C px 161 11.782705 6 C py
44 9.768206 2 C px 16 9.008555 1 C py
Vector 80 Occ=0.000000D+00 E= 3.145897D-01
MO Center= 5.1D-02, -1.8D-02, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.380891 4 C s 14 -29.368097 1 C s
43 -19.453075 2 C s 159 -18.842546 6 C s
73 -13.957726 3 C px 130 13.965476 5 C s
160 -13.464003 6 C px 132 -13.367555 5 C py
131 -13.097765 5 C px 72 12.949547 3 C s
Vector 81 Occ=0.000000D+00 E= 3.154984D-01
MO Center= -2.6D-01, 9.0D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.439891 1 C s 72 -24.286915 3 C s
45 14.059464 2 C py 73 9.939663 3 C px
44 9.193709 2 C px 97 -8.183050 4 C s
161 -8.219022 6 C py 130 -7.902083 5 C s
43 6.889818 2 C s 254 -5.183109 10 H s
Vector 82 Occ=0.000000D+00 E= 3.264369D-01
MO Center= -7.1D-01, 4.5D-02, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.147317 5 C s 161 10.773443 6 C py
45 -9.483965 2 C py 14 -9.340422 1 C s
15 -8.187028 1 C px 132 -7.719295 5 C py
254 7.428644 10 H s 74 7.161175 3 C py
284 7.126738 13 H s 264 -6.413747 11 H s
Vector 83 Occ=0.000000D+00 E= 3.307840D-01
MO Center= -1.5D-01, -6.5D-02, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -40.748057 5 C s 72 39.635728 3 C s
160 27.892291 6 C px 44 -27.615098 2 C px
16 -24.314229 1 C py 43 -22.894632 2 C s
159 22.074045 6 C s 131 20.098060 5 C px
73 -19.975044 3 C px 103 10.712723 4 C py
Vector 84 Occ=0.000000D+00 E= 3.324493D-01
MO Center= 2.1D-01, -1.2D-02, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.165212 1 C s 101 29.863599 4 C s
72 -15.159289 3 C s 15 14.751616 1 C px
159 -14.057802 6 C s 130 -13.734413 5 C s
43 -11.838793 2 C s 102 -8.575410 4 C px
244 7.805629 9 H s 161 -7.520491 6 C py
Vector 85 Occ=0.000000D+00 E= 3.422865D-01
MO Center= 2.5D-01, 6.1D-02, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -42.584405 6 C s 43 40.569628 2 C s
131 -20.999935 5 C px 103 -19.698739 4 C py
72 -19.579729 3 C s 73 19.491923 3 C px
130 19.371996 5 C s 44 14.375565 2 C px
160 -13.870981 6 C px 161 -8.637799 6 C py
Vector 86 Occ=0.000000D+00 E= 3.571159D-01
MO Center= 1.9D+00, 7.1D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.558114 4 C s 14 8.915053 1 C s
43 -7.652121 2 C s 159 -4.477507 6 C s
130 -4.332937 5 C s 189 3.639775 7 O px
191 -3.469273 7 O pz 97 2.947373 4 C s
72 -2.605839 3 C s 209 2.442467 8 Na s
Vector 87 Occ=0.000000D+00 E= 3.772766D-01
MO Center= -2.4D-01, 9.4D-03, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.242252 1 C s 101 33.470670 4 C s
72 -24.193631 3 C s 130 -22.873133 5 C s
15 21.261988 1 C px 159 -14.733385 6 C s
43 -13.957298 2 C s 45 10.484373 2 C py
244 10.053322 9 H s 161 -9.580089 6 C py
Vector 88 Occ=0.000000D+00 E= 3.844506D-01
MO Center= 2.3D+00, 7.6D-02, -1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.713363 4 C s 43 -10.573072 2 C s
159 -10.411830 6 C s 14 -9.267085 1 C s
73 -6.983024 3 C px 131 -6.400628 5 C px
44 -6.015830 2 C px 160 -5.668960 6 C px
208 -5.467623 8 Na s 188 -5.063620 7 O s
Vector 89 Occ=0.000000D+00 E= 3.849496D-01
MO Center= -8.6D-01, -2.8D-02, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.214966 2 C s 159 -22.852968 6 C s
130 19.468512 5 C s 131 -18.198900 5 C px
72 -17.799912 3 C s 73 16.286916 3 C px
103 -14.755676 4 C py 44 12.293966 2 C px
160 -12.169297 6 C px 74 11.209505 3 C py
Vector 90 Occ=0.000000D+00 E= 4.130997D-01
MO Center= 7.1D-01, 2.6D-02, 5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.496183 4 C s 14 11.078631 1 C s
188 -6.703142 7 O s 159 -6.485789 6 C s
161 -4.844270 6 C py 43 -4.692938 2 C s
45 3.926564 2 C py 72 -3.717753 3 C s
97 -3.642065 4 C s 284 -3.549936 13 H s
Vector 91 Occ=0.000000D+00 E= 4.171306D-01
MO Center= -3.2D-01, -1.4D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.505868 2 C s 159 -10.336523 6 C s
45 -8.919985 2 C py 161 -8.175736 6 C py
126 4.811971 5 C s 254 4.653636 10 H s
68 -4.547830 3 C s 103 -4.485281 4 C py
284 -4.036504 13 H s 72 3.853601 3 C s
Vector 92 Occ=0.000000D+00 E= 4.482217D-01
MO Center= -7.9D-01, 2.2D-03, 4.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.648460 4 C s 14 19.765278 1 C s
159 -12.448253 6 C s 72 -11.953509 3 C s
43 -9.584548 2 C s 15 7.582970 1 C px
102 -7.083056 4 C px 45 6.840685 2 C py
10 6.720411 1 C s 160 -5.344439 6 C px
Vector 93 Occ=0.000000D+00 E= 4.502838D-01
MO Center= 1.7D+00, 3.8D-02, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.341719 5 C s 72 28.494142 3 C s
16 -16.316057 1 C py 44 -15.494342 2 C px
160 15.451860 6 C px 131 14.544412 5 C px
73 -14.317811 3 C px 43 -12.080627 2 C s
159 9.905327 6 C s 45 -8.163865 2 C py
Vector 94 Occ=0.000000D+00 E= 4.529058D-01
MO Center= -5.3D-01, -1.4D-02, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.107232 1 C s 101 21.782986 4 C s
102 -13.351286 4 C px 72 -8.999869 3 C s
159 -8.896247 6 C s 130 -8.757406 5 C s
43 -8.599516 2 C s 15 7.832760 1 C px
45 6.240106 2 C py 161 -6.225363 6 C py
Vector 95 Occ=0.000000D+00 E= 4.728138D-01
MO Center= 1.3D+00, 6.8D-02, -6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.151317 4 C s 14 17.800624 1 C s
102 -11.719440 4 C px 43 -9.369985 2 C s
159 -9.148395 6 C s 130 -8.710958 5 C s
72 -7.689217 3 C s 161 -4.568888 6 C py
45 4.545692 2 C py 68 -4.445838 3 C s
Vector 96 Occ=0.000000D+00 E= 4.854162D-01
MO Center= -7.3D-01, -3.0D-02, 4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.274066 5 C s 72 11.076765 3 C s
16 -7.092028 1 C py 43 6.427385 2 C s
159 -6.053340 6 C s 160 5.390848 6 C px
155 5.214710 6 C s 39 -5.156313 2 C s
68 -4.998241 3 C s 126 4.903461 5 C s
Vector 97 Occ=0.000000D+00 E= 5.170041D-01
MO Center= -5.4D-01, -4.9D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.235111 1 C s 97 8.723455 4 C s
130 -7.917273 5 C s 72 -7.423036 3 C s
188 -6.240873 7 O s 10 -4.709082 1 C s
45 3.929228 2 C py 244 -3.878161 9 H s
161 -3.791253 6 C py 243 -3.706635 9 H s
center of mass
--------------
x = 0.54519865 y = 0.01800823 z = -0.15849429
moments of inertia (a.u.)
------------------
692.543519895458 -45.260431321631 716.150188357018
-45.260431321631 1823.681520082098 29.542929171655
716.150188357018 29.542929171655 1760.102855078480
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.256784 -9.639215 -9.639215 22.535214
1 0 1 0 0.085398 -0.276725 -0.276725 0.638848
1 0 0 1 -2.491161 0.923396 0.923396 -4.337952
2 2 0 0 -12.375067 -383.781301 -383.781301 755.187535
2 1 1 0 0.575845 -10.959199 -10.959199 22.494243
2 1 0 1 -16.721209 174.880247 174.880247 -366.481703
2 0 2 0 -34.016895 -111.851193 -111.851193 189.685490
2 0 1 1 -0.558118 7.364977 7.364977 -15.288071
2 0 0 2 -27.224985 -108.894523 -108.894523 190.564062
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.128609 -0.212769 1.751869 0.000088 -0.000466 -0.002051
2 C -2.969899 2.116113 1.354323 -0.000295 -0.000793 -0.000480
3 C -0.484498 2.267289 0.530535 -0.002779 -0.000330 -0.000175
4 C 0.972662 0.072198 0.063252 0.001940 0.002414 0.002907
5 C -0.231267 -2.272150 0.535640 -0.000580 -0.000548 -0.000591
6 C -2.720963 -2.398525 1.352412 -0.001238 0.001346 -0.000574
7 O 3.294698 0.180908 -0.810185 0.001983 -0.001411 -0.002071
8 Na 5.992779 0.214849 -3.432237 -0.000491 -0.000066 -0.000232
9 H -6.050568 -0.320144 2.430404 0.001022 -0.000028 0.000576
10 H -4.009916 3.843261 1.714396 0.000097 0.000178 0.000591
11 H 0.404361 4.090687 0.252011 0.000216 0.000116 0.000704
12 H 0.852238 -3.987531 0.263322 -0.000094 -0.000165 0.000846
13 H -3.563618 -4.230957 1.709820 0.000133 -0.000247 0.000549
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 167.60 |
----------------------------------------
| WALL | 0.15 | 167.86 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -469.30260787 -8.4D-05 0.00162 0.00044 0.02235 0.08369 25847.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39248 -0.00052
2 Stretch 1 6 1.39190 -0.00118
3 Stretch 1 9 1.08007 -0.00077
4 Stretch 2 3 1.38789 -0.00031
5 Stretch 2 10 1.08376 0.00020
6 Stretch 3 4 1.41599 0.00086
7 Stretch 3 11 1.08351 0.00010
8 Stretch 4 5 1.41683 0.00072
9 Stretch 4 7 1.31408 0.00162
10 Stretch 4 8 3.23796 0.00064
11 Stretch 5 6 1.38819 0.00006
12 Stretch 5 12 1.08329 -0.00002
13 Stretch 6 13 1.08392 0.00026
14 Stretch 7 8 1.99100 -0.00089
15 Bend 1 2 3 121.04745 0.00026
16 Bend 1 2 10 119.74895 -0.00012
17 Bend 1 6 5 121.00813 0.00032
18 Bend 1 6 13 119.78478 -0.00012
19 Bend 2 1 6 118.48004 0.00060
20 Bend 2 1 9 120.75910 -0.00026
21 Bend 2 3 4 121.57507 -0.00008
22 Bend 2 3 11 120.36038 0.00001
23 Bend 3 2 10 119.19888 -0.00014
24 Bend 3 4 5 116.27050 -0.00100
25 Bend 3 4 7 122.32488 0.00100
26 Bend 3 4 8 121.83088 0.00094
27 Bend 4 3 11 118.05905 0.00007
28 Bend 4 5 6 121.59256 -0.00011
29 Bend 4 5 12 118.17991 0.00027
30 Bend 4 7 8 156.35805 -0.00017
31 Bend 4 8 7 9.36647 0.00024
32 Bend 5 4 7 121.38968 -0.00001
33 Bend 5 4 8 119.34853 -0.00004
34 Bend 5 6 13 119.20015 -0.00020
35 Bend 6 1 9 120.71106 -0.00035
36 Bend 6 5 12 120.22385 -0.00016
37 Bend 7 4 8 14.27548 -0.00007
38 Torsion 1 2 3 4 -0.04892 -0.00010
39 Torsion 1 2 3 11 -179.17925 -0.00001
40 Torsion 1 6 5 4 -0.34307 -0.00002
41 Torsion 1 6 5 12 178.94583 -0.00009
42 Torsion 2 1 6 5 -1.06571 -0.00010
43 Torsion 2 1 6 13 177.96824 -0.00031
44 Torsion 2 3 4 5 -1.30816 0.00001
45 Torsion 2 3 4 7 177.30278 -0.00025
46 Torsion 2 3 4 8 160.44785 -0.00034
47 Torsion 3 2 1 6 1.25962 0.00016
48 Torsion 3 2 1 9 178.71118 -0.00026
49 Torsion 3 4 5 6 1.50194 0.00005
50 Torsion 3 4 5 12 -177.80100 0.00012
51 Torsion 3 4 7 8 -92.53215 0.00011
52 Torsion 3 4 8 7 96.46568 0.00041
53 Torsion 4 3 2 10 179.15837 -0.00024
54 Torsion 4 5 6 13 -179.38259 0.00019
55 Torsion 5 4 3 11 177.84148 -0.00008
56 Torsion 5 4 7 8 86.00869 -0.00017
57 Torsion 5 4 8 7 -102.32215 -0.00012
58 Torsion 5 6 1 9 -178.51855 0.00032
59 Torsion 6 1 2 10 -177.94336 0.00030
60 Torsion 6 5 4 7 -177.12302 0.00029
61 Torsion 6 5 4 8 -160.73110 0.00020
62 Torsion 7 4 3 11 -3.54758 -0.00034
63 Torsion 7 4 5 12 3.57404 0.00036
64 Torsion 8 4 3 11 -20.40250 -0.00044
65 Torsion 8 4 5 12 19.96596 0.00028
66 Torsion 9 1 2 10 -0.49180 -0.00012
67 Torsion 9 1 6 13 0.51541 0.00010
68 Torsion 10 2 3 11 0.02804 -0.00014
69 Torsion 12 5 6 13 -0.09369 0.00012
Forcing step in negative mode 1 eval=-2.7D-01 grad=-2.3D-03 step= 9.0D-03
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.58906E-07
Largest S eigenvalue : 7.73826E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.59D-07 7.74D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 25782.4
Time prior to 1st pass: 25782.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3026260091 -8.05D+02 1.71D-04 3.03D-04 25846.7
d= 0,ls=0.0,diis 2 -469.3026656335 -3.96D-05 3.07D-05 3.29D-05 25911.0
d= 0,ls=0.0,diis 3 -469.3026588478 6.79D-06 2.21D-05 1.02D-04 25975.2
d= 0,ls=0.0,diis 4 -469.3026690251 -1.02D-05 3.19D-06 3.82D-07 26039.5
d= 0,ls=0.0,diis 5 -469.3026690619 -3.69D-08 1.10D-06 1.42D-07 26103.7
Total DFT energy = -469.302669061937
One electron energy = -1311.954409376119
Coulomb energy = 564.645661033502
Exchange-Corr. energy = -57.623292080459
Nuclear repulsion energy = 335.629371361140
Numeric. integr. density = 59.999966604772
Total iterative time = 321.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246501D+00
MO Center= 3.2D+00, 1.2D-01, -1.8D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658516 8 Na s 207 0.455500 8 Na s
205 -0.276328 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183474D+00
MO Center= 3.2D+00, 1.2D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.494036 8 Na pz 213 0.396366 8 Na px
212 0.368964 8 Na pz 210 0.295791 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183268D+00
MO Center= 3.2D+00, 1.2D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633318 8 Na py 211 0.472802 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181282D+00
MO Center= 3.2D+00, 1.2D-01, -1.8D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.491208 8 Na px 215 -0.394262 8 Na pz
210 0.367935 8 Na px 212 -0.295463 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.377703D-01
MO Center= 1.4D+00, 7.5D-02, -3.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474017 7 O s 184 0.372681 7 O s
93 0.197118 4 C s 176 -0.163720 7 O s
Vector 14 Occ=2.000000D+00 E=-7.969526D-01
MO Center= -1.0D+00, -4.9D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235252 2 C s 151 0.234988 6 C s
6 0.233097 1 C s 64 0.180236 3 C s
122 0.179996 5 C s
Vector 15 Occ=2.000000D+00 E=-7.005257D-01
MO Center= -8.5D-01, -4.1D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.255537 6 C s 35 0.253919 2 C s
64 0.247396 3 C s 122 -0.245635 5 C s
Vector 16 Occ=2.000000D+00 E=-6.749331D-01
MO Center= -8.2D-01, -3.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.290451 1 C s 93 -0.229385 4 C s
122 -0.190750 5 C s 64 -0.188855 3 C s
180 0.163891 7 O s
Vector 17 Occ=2.000000D+00 E=-5.614889D-01
MO Center= -7.4D-01, -3.5D-02, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207490 2 C s 151 -0.206031 6 C s
122 0.203906 5 C s 64 -0.202183 3 C s
Vector 18 Occ=2.000000D+00 E=-5.411722D-01
MO Center= -8.0D-01, -3.7D-02, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.242218 4 C s 6 0.217446 1 C s
Vector 19 Occ=2.000000D+00 E=-4.671285D-01
MO Center= -1.0D+00, -5.0D-02, 5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152655 1 C px
Vector 20 Occ=2.000000D+00 E=-4.165014D-01
MO Center= -3.0D-01, -1.4D-02, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.167047 7 O px 93 0.163475 4 C s
Vector 21 Occ=2.000000D+00 E=-4.151336D-01
MO Center= -6.8D-01, -2.9D-02, 4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185500 4 C py 8 0.169373 1 C py
152 0.160446 6 C px 36 -0.153344 2 C px
Vector 22 Occ=2.000000D+00 E=-3.798563D-01
MO Center= -4.2D-02, 1.9D-03, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204598 7 O px 94 0.196128 4 C px
185 -0.181790 7 O px
Vector 23 Occ=2.000000D+00 E=-3.762710D-01
MO Center= -8.9D-01, -4.2D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.149707 6 C py 37 0.148014 2 C py
66 0.137235 3 C py 124 0.135374 5 C py
Vector 24 Occ=2.000000D+00 E=-3.468866D-01
MO Center= 2.2D-01, 1.7D-02, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.205087 4 C pz 183 0.181769 7 O pz
187 0.162983 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.191036D-01
MO Center= -1.2D+00, -5.3D-02, 5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172370 1 C px 152 -0.156866 6 C px
36 -0.155044 2 C px
Vector 26 Occ=2.000000D+00 E=-3.081005D-01
MO Center= -6.7D-01, -3.1D-02, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180768 1 C py 37 -0.153835 2 C py
Vector 27 Occ=2.000000D+00 E=-2.796942D-01
MO Center= -3.8D-01, -1.6D-02, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223018 7 O pz 187 0.208307 7 O pz
9 -0.179790 1 C pz 179 0.154223 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.145620D-01
MO Center= 1.2D+00, 6.4D-02, -2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.369996 7 O py 182 0.360066 7 O py
178 0.252533 7 O py 99 -0.245624 4 C py
Vector 29 Occ=2.000000D+00 E=-2.112775D-01
MO Center= -6.9D-01, -3.1D-02, 4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187410 3 C pz 125 -0.187323 5 C pz
38 0.180423 2 C pz 154 -0.180737 6 C pz
Vector 30 Occ=2.000000D+00 E=-1.607853D-01
MO Center= -1.3D-01, -1.9D-03, 2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.219077 7 O pz 187 0.218709 7 O pz
9 0.192343 1 C pz 13 0.185644 1 C pz
101 0.180550 4 C s 67 -0.154015 3 C pz
125 -0.154460 5 C pz 179 0.151749 7 O pz
129 -0.150259 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.774755D-02
MO Center= 3.9D+00, 1.4D-01, -2.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.016609 8 Na s 14 -0.339081 1 C s
209 0.338090 8 Na s 101 -0.332487 4 C s
207 -0.205830 8 Na s 188 -0.167269 7 O s
43 0.155702 2 C s 159 0.151830 6 C s
Vector 32 Occ=0.000000D+00 E=-9.298976D-03
MO Center= 3.6D+00, 1.2D-01, -2.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.280297 2 C s 159 -1.265874 6 C s
72 0.906181 3 C s 130 -0.864357 5 C s
264 -0.834942 11 H s 274 0.837015 12 H s
74 0.777385 3 C py 16 -0.751796 1 C py
132 0.746973 5 C py 45 -0.725921 2 C py
Vector 33 Occ=0.000000D+00 E=-7.661462D-03
MO Center= 3.3D+00, 1.3D-01, -2.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.537613 1 C s 101 0.885714 4 C s
102 -0.822104 4 C px 72 -0.666307 3 C s
130 -0.653647 5 C s 159 -0.455549 6 C s
43 -0.412234 2 C s 73 0.353315 3 C px
45 0.329104 2 C py 131 0.323864 5 C px
Vector 34 Occ=0.000000D+00 E=-1.076617D-03
MO Center= 6.2D+00, 2.0D-01, -4.3D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.642437 1 C s 102 -1.066060 4 C px
209 0.973480 8 Na s 225 -0.946335 8 Na s
72 -0.732680 3 C s 226 -0.698268 8 Na px
130 -0.667804 5 C s 101 0.662014 4 C s
208 0.655900 8 Na s 228 0.543958 8 Na pz
Vector 35 Occ=0.000000D+00 E= 6.007666D-03
MO Center= 7.7D-01, 6.2D-02, 1.3D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.830399 1 C s 102 -1.144424 4 C px
225 1.143932 8 Na s 72 -1.056864 3 C s
130 -1.043340 5 C s 101 0.928262 4 C s
159 -0.830048 6 C s 43 -0.756730 2 C s
15 0.710923 1 C px 244 0.510434 9 H s
Vector 36 Occ=0.000000D+00 E= 1.782997D-02
MO Center= 3.0D+00, 1.2D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.713376 5 C s 72 1.704209 3 C s
227 -1.655527 8 Na py 223 1.388594 8 Na py
43 -1.051839 2 C s 73 -0.979823 3 C px
159 0.971573 6 C s 131 0.927887 5 C px
44 -0.895221 2 C px 160 0.891827 6 C px
Vector 37 Occ=0.000000D+00 E= 1.897298D-02
MO Center= 3.2D+00, 1.2D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.290914 8 Na px 222 1.230320 8 Na px
14 1.076636 1 C s 228 -1.046381 8 Na pz
101 0.701570 4 C s 224 0.661136 8 Na pz
72 -0.548171 3 C s 102 -0.511430 4 C px
97 0.453219 4 C s 130 -0.404149 5 C s
Vector 38 Occ=0.000000D+00 E= 2.364654D-02
MO Center= 1.1D+00, 4.9D-02, -9.5D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.779583 1 C s 102 -2.257634 4 C px
130 -1.674299 5 C s 72 -1.656019 3 C s
224 1.546849 8 Na pz 45 1.335612 2 C py
244 -1.337722 9 H s 161 -1.261408 6 C py
222 -1.171010 8 Na px 228 -1.091849 8 Na pz
Vector 39 Occ=0.000000D+00 E= 2.969577D-02
MO Center= -7.3D-01, -3.8D-02, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.592125 5 C pz 75 -0.578153 3 C pz
162 -0.548603 6 C pz 46 0.539252 2 C pz
223 -0.300623 8 Na py 44 0.296104 2 C px
160 -0.266975 6 C px 129 0.265380 5 C pz
131 0.265367 5 C px 42 0.263033 2 C pz
Vector 40 Occ=0.000000D+00 E= 3.495890D-02
MO Center= -3.4D-01, -1.5D-01, 1.3D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.746707 6 C s 43 3.460653 2 C s
284 3.314531 13 H s 264 -3.106145 11 H s
274 3.120896 12 H s 254 -3.077655 10 H s
130 -2.855009 5 C s 72 2.828116 3 C s
16 -2.636453 1 C py 44 -2.591479 2 C px
Vector 41 Occ=0.000000D+00 E= 3.646905D-02
MO Center= 6.6D-01, 1.1D-01, -5.0D-01, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -3.460156 9 H s 43 3.224702 2 C s
101 -2.829998 4 C s 159 2.751523 6 C s
15 -2.318296 1 C px 254 -2.106427 10 H s
14 1.950490 1 C s 284 -1.750618 13 H s
132 1.503825 5 C py 226 -1.473726 8 Na px
Vector 42 Occ=0.000000D+00 E= 4.727037D-02
MO Center= -1.8D-01, 1.0D-02, 3.5D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.171257 4 C s 14 7.002040 1 C s
15 5.864946 1 C px 274 -5.238304 12 H s
264 -5.136613 11 H s 244 4.776834 9 H s
159 -4.586443 6 C s 43 -4.503230 2 C s
132 -3.900628 5 C py 74 3.873242 3 C py
Vector 43 Occ=0.000000D+00 E= 5.021750D-02
MO Center= -5.8D-01, -2.9D-02, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.816650 4 C s 14 -1.427033 1 C s
104 -1.231245 4 C pz 102 1.020603 4 C px
17 -0.974766 1 C pz 72 0.961288 3 C s
244 0.845667 9 H s 130 0.771178 5 C s
75 0.735219 3 C pz 133 0.693791 5 C pz
Vector 44 Occ=0.000000D+00 E= 5.820194D-02
MO Center= -5.8D-01, -1.7D-02, 4.2D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.441924 2 C s 159 -10.399625 6 C s
274 7.460391 12 H s 264 -7.390740 11 H s
131 -7.097063 5 C px 73 6.659098 3 C px
103 -5.770269 4 C py 284 -5.601339 13 H s
254 5.459585 10 H s 44 5.066749 2 C px
Vector 45 Occ=0.000000D+00 E= 6.290664D-02
MO Center= 1.9D+00, 1.0D-01, -1.4D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.520691 1 C s 244 4.288174 9 H s
101 3.935717 4 C s 15 3.785119 1 C px
102 -3.765436 4 C px 254 -3.641121 10 H s
284 -3.426900 13 H s 72 -3.210660 3 C s
130 -3.105137 5 C s 45 2.909536 2 C py
Vector 46 Occ=0.000000D+00 E= 7.907124D-02
MO Center= 2.5D+00, -2.6D-01, -1.7D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.289410 6 C s 274 3.105391 12 H s
130 -2.944831 5 C s 284 -2.838146 13 H s
244 2.408815 9 H s 132 2.341927 5 C py
223 2.346919 8 Na py 254 -2.255595 10 H s
161 -1.973517 6 C py 101 -1.908388 4 C s
Vector 47 Occ=0.000000D+00 E= 7.942575D-02
MO Center= 1.2D+00, 3.4D-01, -1.2D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.887391 10 H s 264 -3.781711 11 H s
244 -3.510025 9 H s 284 3.502141 13 H s
72 3.314622 3 C s 43 -3.045249 2 C s
45 -2.811031 2 C py 101 2.805807 4 C s
274 -2.799729 12 H s 14 -2.766713 1 C s
Vector 48 Occ=0.000000D+00 E= 8.090737D-02
MO Center= 3.0D+00, 1.2D-01, -1.3D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.581378 9 H s 254 -2.297563 10 H s
284 -2.286033 13 H s 15 1.918030 1 C px
264 1.906333 11 H s 274 1.858058 12 H s
130 -1.846042 5 C s 72 -1.811654 3 C s
224 -1.818010 8 Na pz 14 1.802047 1 C s
Vector 49 Occ=0.000000D+00 E= 9.189408D-02
MO Center= 8.2D-01, 3.7D-02, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.738413 1 C s 72 -7.305884 3 C s
102 -6.995125 4 C px 130 -6.651472 5 C s
45 3.628304 2 C py 73 3.456513 3 C px
104 3.278304 4 C pz 161 -3.221346 6 C py
131 3.075769 5 C px 15 2.405517 1 C px
Vector 50 Occ=0.000000D+00 E= 9.800960D-02
MO Center= -4.9D-01, -3.7D-02, -8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.844204 4 C s 14 4.455962 1 C s
284 -2.148280 13 H s 254 -2.074188 10 H s
159 -1.825209 6 C s 161 -1.589528 6 C py
208 -1.594631 8 Na s 130 -1.579881 5 C s
43 -1.530721 2 C s 15 1.522140 1 C px
Vector 51 Occ=0.000000D+00 E= 1.054760D-01
MO Center= 2.2D+00, 8.9D-02, -1.8D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.721571 4 C s 14 7.544030 1 C s
159 -5.531236 6 C s 43 -5.248707 2 C s
102 -4.469847 4 C px 209 3.932719 8 Na s
130 -3.745364 5 C s 72 -3.507637 3 C s
188 2.741750 7 O s 15 2.451240 1 C px
Vector 52 Occ=0.000000D+00 E= 1.095692D-01
MO Center= -3.8D-01, -1.9D-02, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.570044 5 C s 72 2.395132 3 C s
43 2.363839 2 C s 159 -2.311591 6 C s
16 -2.088699 1 C py 160 1.442222 6 C px
44 -1.249123 2 C px 132 1.242511 5 C py
45 -1.219862 2 C py 74 1.165126 3 C py
Vector 53 Occ=0.000000D+00 E= 1.178643D-01
MO Center= 1.0D-01, 3.7D-03, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.412772 1 C s 101 12.017650 4 C s
72 -8.663801 3 C s 130 -8.660305 5 C s
102 -8.215228 4 C px 15 5.306918 1 C px
43 -5.250331 2 C s 159 -5.150797 6 C s
45 4.724921 2 C py 161 -4.374428 6 C py
Vector 54 Occ=0.000000D+00 E= 1.302995D-01
MO Center= -9.8D-01, 1.5D-02, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.235222 6 C s 43 -3.760255 2 C s
160 3.681738 6 C px 103 3.537811 4 C py
44 -3.503639 2 C px 72 3.321155 3 C s
130 -2.491584 5 C s 284 2.226195 13 H s
254 -1.933766 10 H s 101 -1.533340 4 C s
Vector 55 Occ=0.000000D+00 E= 1.370423D-01
MO Center= -1.2D+00, -1.1D-01, 4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.632795 4 C s 43 -20.153624 2 C s
159 -19.851550 6 C s 15 9.492687 1 C px
14 8.394897 1 C s 132 -8.091765 5 C py
244 8.015593 9 H s 74 7.231924 3 C py
73 -6.451245 3 C px 131 -5.617921 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464214D-01
MO Center= 1.1D-01, 1.6D-02, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.469361 5 C s 72 -10.408420 3 C s
16 7.070850 1 C py 160 -6.656615 6 C px
44 6.360585 2 C px 132 -3.851648 5 C py
162 3.854528 6 C pz 46 -3.714787 2 C pz
74 -3.612247 3 C py 264 2.831917 11 H s
Vector 57 Occ=0.000000D+00 E= 1.476605D-01
MO Center= -1.3D+00, -1.6D-01, 5.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.204593 2 C px 284 -7.550036 13 H s
160 -7.507640 6 C px 130 7.378107 5 C s
254 7.357943 10 H s 72 -6.833291 3 C s
16 6.685120 1 C py 161 -6.057858 6 C py
45 -5.101651 2 C py 264 3.103321 11 H s
Vector 58 Occ=0.000000D+00 E= 1.487191D-01
MO Center= -1.8D+00, 5.6D-02, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.903047 1 C s 244 -5.889213 9 H s
15 -5.813699 1 C px 254 -4.196645 10 H s
45 3.507928 2 C py 284 -3.324397 13 H s
161 -2.941101 6 C py 159 2.791399 6 C s
101 2.522380 4 C s 132 2.520019 5 C py
Vector 59 Occ=0.000000D+00 E= 1.512980D-01
MO Center= -6.0D-01, -1.4D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.666537 1 C s 101 21.154724 4 C s
130 -17.193548 5 C s 72 -16.136408 3 C s
15 11.648336 1 C px 43 -10.922537 2 C s
102 -9.644797 4 C px 45 8.207813 2 C py
159 -7.634234 6 C s 161 -7.669501 6 C py
Vector 60 Occ=0.000000D+00 E= 1.574889D-01
MO Center= 3.5D-02, -1.0D-01, 1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -47.083304 6 C s 43 46.795968 2 C s
72 -25.533818 3 C s 131 -25.438976 5 C px
73 24.793147 3 C px 130 24.681963 5 C s
103 -17.795261 4 C py 44 17.327578 2 C px
160 -16.525246 6 C px 274 11.411995 12 H s
Vector 61 Occ=0.000000D+00 E= 1.590139D-01
MO Center= 2.8D-01, 1.3D-01, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.413552 1 C s 15 9.399210 1 C px
101 9.065806 4 C s 264 -7.343244 11 H s
274 -6.827760 12 H s 73 6.386142 3 C px
244 5.340570 9 H s 131 5.198593 5 C px
74 4.626190 3 C py 102 -4.176297 4 C px
Vector 62 Occ=0.000000D+00 E= 1.619938D-01
MO Center= -7.1D-01, -6.7D-02, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.489005 1 C pz 102 2.477875 4 C px
101 -2.440401 4 C s 131 -2.261477 5 C px
43 2.158993 2 C s 46 -2.168739 2 C pz
274 2.125552 12 H s 162 -2.085957 6 C pz
72 -1.579836 3 C s 264 1.514986 11 H s
Vector 63 Occ=0.000000D+00 E= 1.676625D-01
MO Center= -6.0D-01, -3.9D-02, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.695837 6 C s 43 -4.215188 2 C s
74 3.427438 3 C py 132 3.241969 5 C py
103 -2.238893 4 C py 44 -2.086063 2 C px
126 -1.956206 5 C s 68 1.908489 3 C s
160 1.643986 6 C px 155 -1.561997 6 C s
Vector 64 Occ=0.000000D+00 E= 1.694050D-01
MO Center= -3.9D-01, 7.6D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.565517 4 C pz 75 -4.277045 3 C pz
133 -4.178595 5 C pz 15 -3.895186 1 C px
46 3.881827 2 C pz 73 -3.737298 3 C px
102 3.619999 4 C px 162 3.421825 6 C pz
131 -3.261454 5 C px 17 -3.014389 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.823373D-01
MO Center= -3.2D-01, 1.1D-01, 3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.252466 3 C py 45 9.642600 2 C py
132 -9.156196 5 C py 161 8.751146 6 C py
103 7.329646 4 C py 264 7.122300 11 H s
274 -6.710168 12 H s 159 4.961421 6 C s
254 -4.867314 10 H s 43 -4.657731 2 C s
Vector 66 Occ=0.000000D+00 E= 1.868370D-01
MO Center= -2.7D-01, -1.1D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.796300 1 C s 130 -12.231014 5 C s
101 -11.952075 4 C s 72 -11.845909 3 C s
45 9.427980 2 C py 161 -9.284250 6 C py
132 8.226229 5 C py 159 7.412855 6 C s
74 -6.673179 3 C py 160 6.264459 6 C px
Vector 67 Occ=0.000000D+00 E= 1.932035D-01
MO Center= 8.8D-01, -3.2D-02, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.928071 5 C s 72 -10.636983 3 C s
16 10.414175 1 C py 160 -9.332790 6 C px
44 8.277517 2 C px 131 -4.955614 5 C px
73 4.324633 3 C px 103 -4.032995 4 C py
133 3.456086 5 C pz 75 -3.193860 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.957202D-01
MO Center= -1.7D+00, -4.7D-02, 7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.359108 4 C s 14 17.465927 1 C s
44 12.364550 2 C px 160 11.436164 6 C px
15 -8.685282 1 C px 159 8.540462 6 C s
244 -8.017132 9 H s 254 7.726632 10 H s
284 7.574103 13 H s 43 7.119197 2 C s
Vector 69 Occ=0.000000D+00 E= 2.089118D-01
MO Center= 4.9D-01, -7.4D-04, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.139530 1 C s 130 -19.087129 5 C s
72 -18.879398 3 C s 160 9.268976 6 C px
44 8.656410 2 C px 45 8.275986 2 C py
101 -7.598083 4 C s 161 -7.285302 6 C py
102 7.238881 4 C px 159 6.616803 6 C s
Vector 70 Occ=0.000000D+00 E= 2.261495D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 73.371357 2 C s 159 -71.234877 6 C s
16 -36.003885 1 C py 103 -21.778156 4 C py
130 -20.556337 5 C s 72 16.543952 3 C s
161 -16.215742 6 C py 45 -15.860638 2 C py
160 15.065671 6 C px 73 11.214525 3 C px
Vector 71 Occ=0.000000D+00 E= 2.313769D-01
MO Center= -1.1D-01, -1.4D-02, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.251056 1 C s 101 32.375837 4 C s
72 -25.129502 3 C s 130 -21.818845 5 C s
43 -18.337941 2 C s 159 -14.521122 6 C s
102 -10.637406 4 C px 15 10.448961 1 C px
45 8.718948 2 C py 161 -6.558527 6 C py
Vector 72 Occ=0.000000D+00 E= 2.346899D-01
MO Center= -4.6D-01, -1.7D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.644967 1 C s 101 37.850168 4 C s
72 -28.104036 3 C s 130 -27.315596 5 C s
159 -19.684075 6 C s 43 -19.341850 2 C s
102 -11.858633 4 C px 15 10.165006 1 C px
45 10.181020 2 C py 161 -8.978511 6 C py
Vector 73 Occ=0.000000D+00 E= 2.440705D-01
MO Center= -6.3D-01, 3.2D-02, 8.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 71.057673 3 C s 130 -68.627351 5 C s
44 -41.799341 2 C px 16 -40.703004 1 C py
160 40.645962 6 C px 43 -36.538281 2 C s
73 -34.084892 3 C px 159 32.423339 6 C s
131 30.728177 5 C px 103 19.238814 4 C py
Vector 74 Occ=0.000000D+00 E= 2.477316D-01
MO Center= 1.2D+00, -1.1D-02, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -41.883546 4 C s 14 40.498767 1 C s
130 -27.104766 5 C s 159 23.328198 6 C s
131 19.905230 5 C px 160 18.011330 6 C px
72 -17.763279 3 C s 73 15.021012 3 C px
43 13.025572 2 C s 44 11.188271 2 C px
Vector 75 Occ=0.000000D+00 E= 2.583442D-01
MO Center= 2.8D-01, 1.9D-02, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.040114 4 C s 159 -34.556159 6 C s
43 -30.428970 2 C s 131 -15.656423 5 C px
73 -14.841877 3 C px 160 -10.281573 6 C px
132 -9.710301 5 C py 44 -9.050145 2 C px
74 7.715601 3 C py 133 7.023321 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.677723D-01
MO Center= 1.5D+00, 5.3D-02, -9.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.174132 4 C s 159 -15.954495 6 C s
43 -15.013540 2 C s 14 9.023782 1 C s
102 -8.284186 4 C px 132 -7.466011 5 C py
74 7.197563 3 C py 44 -6.935974 2 C px
208 4.993301 8 Na s 73 -4.835817 3 C px
Vector 77 Occ=0.000000D+00 E= 2.864740D-01
MO Center= 1.7D+00, 6.9D-02, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.964475 4 C s 14 45.602508 1 C s
43 -22.912660 2 C s 159 -22.944098 6 C s
72 -21.387308 3 C s 102 -20.457158 4 C px
130 -17.274152 5 C s 15 14.006927 1 C px
132 -9.799049 5 C py 74 9.143443 3 C py
Vector 78 Occ=0.000000D+00 E= 2.988952D-01
MO Center= 4.1D-01, 2.8D-04, 1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -56.873078 5 C s 72 55.451361 3 C s
16 -43.838071 1 C py 160 35.754578 6 C px
44 -33.135646 2 C px 45 -18.040209 2 C py
43 15.383359 2 C s 161 -14.918944 6 C py
159 -13.861743 6 C s 131 13.023578 5 C px
Vector 79 Occ=0.000000D+00 E= 3.131983D-01
MO Center= 6.9D-01, -1.3D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.213177 5 C s 159 -27.841925 6 C s
72 -27.688765 3 C s 43 23.189040 2 C s
131 -22.859782 5 C px 73 18.465573 3 C px
160 -16.475159 6 C px 161 12.079446 6 C py
44 11.353665 2 C px 16 11.084485 1 C py
Vector 80 Occ=0.000000D+00 E= 3.147360D-01
MO Center= -6.2D-01, 3.3D-02, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.751732 1 C s 101 -35.103571 4 C s
43 21.814309 2 C s 72 -20.581194 3 C s
73 17.108409 3 C px 159 16.472626 6 C s
44 14.289912 2 C px 130 -14.098774 5 C s
132 13.973547 5 C py 45 13.390715 2 C py
Vector 81 Occ=0.000000D+00 E= 3.156228D-01
MO Center= 3.0D-01, 3.7D-02, -7.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.093695 1 C s 72 -16.936294 3 C s
101 11.133910 4 C s 97 -10.283186 4 C s
45 10.052434 2 C py 130 -6.906385 5 C s
161 -6.778054 6 C py 159 -5.636786 6 C s
254 -4.756262 10 H s 284 -4.488958 13 H s
Vector 82 Occ=0.000000D+00 E= 3.265383D-01
MO Center= -7.5D-01, 1.9D-02, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.998296 5 C s 14 11.151369 1 C s
161 -11.010958 6 C py 45 9.925820 2 C py
15 9.059303 1 C px 72 -7.673230 3 C s
254 -7.515931 10 H s 132 7.257998 5 C py
284 -7.286348 13 H s 74 -6.692788 3 C py
Vector 83 Occ=0.000000D+00 E= 3.304988D-01
MO Center= -1.5D-01, -4.1D-02, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -38.650908 5 C s 72 37.662595 3 C s
44 -27.228851 2 C px 160 27.283032 6 C px
16 -24.051996 1 C py 43 -21.717177 2 C s
159 20.645649 6 C s 73 -19.509888 3 C px
131 19.425303 5 C px 103 10.903592 4 C py
Vector 84 Occ=0.000000D+00 E= 3.323908D-01
MO Center= 3.1D-01, -1.4D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.663457 1 C s 101 29.019038 4 C s
72 -14.166303 3 C s 15 14.023268 1 C px
159 -13.607896 6 C s 130 -12.520059 5 C s
43 -11.845737 2 C s 102 -8.077772 4 C px
244 7.312572 9 H s 161 -6.668586 6 C py
Vector 85 Occ=0.000000D+00 E= 3.422992D-01
MO Center= 1.9D-01, 6.1D-02, -2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -42.706018 6 C s 43 41.038321 2 C s
131 -21.502022 5 C px 72 -20.144184 3 C s
73 20.163779 3 C px 103 -20.244675 4 C py
130 20.085385 5 C s 44 15.230232 2 C px
160 -14.662859 6 C px 161 -8.442090 6 C py
Vector 86 Occ=0.000000D+00 E= 3.571097D-01
MO Center= 1.9D+00, 7.7D-02, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.415510 4 C s 14 9.605269 1 C s
43 -7.248804 2 C s 159 -4.740685 6 C s
130 -4.391737 5 C s 189 3.704315 7 O px
191 -3.482671 7 O pz 72 -3.088373 3 C s
97 3.004352 4 C s 209 2.455264 8 Na s
Vector 87 Occ=0.000000D+00 E= 3.770678D-01
MO Center= -2.5D-01, 5.7D-03, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.974396 1 C s 101 31.950663 4 C s
72 -24.120075 3 C s 130 -23.337905 5 C s
15 21.317112 1 C px 159 -13.823290 6 C s
43 -13.581182 2 C s 45 10.576375 2 C py
244 10.039049 9 H s 161 -9.774346 6 C py
Vector 88 Occ=0.000000D+00 E= 3.848415D-01
MO Center= 2.1D+00, 1.3D-01, -1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.971930 4 C s 159 -16.790895 6 C s
131 -10.230210 5 C px 160 -8.418978 6 C px
130 6.524202 5 C s 14 -5.594547 1 C s
208 -5.377475 8 Na s 188 -5.303343 7 O s
43 -5.209280 2 C s 74 4.803090 3 C py
Vector 89 Occ=0.000000D+00 E= 3.849258D-01
MO Center= -6.7D-01, -7.3D-02, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.482165 2 C s 159 -19.805112 6 C s
72 -17.762561 3 C s 73 17.708953 3 C px
130 17.395168 5 C s 131 -16.205821 5 C px
103 -14.709287 4 C py 44 13.379823 2 C px
16 10.683463 1 C py 74 10.314207 3 C py
Vector 90 Occ=0.000000D+00 E= 4.130294D-01
MO Center= 6.8D-01, 2.6D-02, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.778898 4 C s 14 11.409177 1 C s
188 -6.727691 7 O s 159 -6.478368 6 C s
43 -5.005737 2 C s 161 -4.889304 6 C py
45 4.101258 2 C py 72 -3.840152 3 C s
97 -3.566735 4 C s 130 -3.581502 5 C s
Vector 91 Occ=0.000000D+00 E= 4.175884D-01
MO Center= -3.2D-01, -8.0D-03, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.202686 2 C s 159 -10.244387 6 C s
45 -8.724990 2 C py 161 -8.153576 6 C py
126 4.841416 5 C s 68 -4.635036 3 C s
254 4.539522 10 H s 103 -4.370028 4 C py
284 -4.057872 13 H s 72 3.629573 3 C s
Vector 92 Occ=0.000000D+00 E= 4.484312D-01
MO Center= -8.4D-01, -1.8D-02, 4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.796574 4 C s 14 18.914633 1 C s
159 -11.616294 6 C s 72 -10.226303 3 C s
43 -9.829298 2 C s 15 7.283724 1 C px
10 6.761053 1 C s 102 -6.748879 4 C px
45 6.263154 2 C py 130 -5.570042 5 C s
Vector 93 Occ=0.000000D+00 E= 4.504273D-01
MO Center= 1.7D+00, 5.0D-02, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.686330 5 C s 72 28.433825 3 C s
16 -16.641265 1 C py 160 15.803510 6 C px
44 -15.610334 2 C px 73 -14.686881 3 C px
131 14.745863 5 C px 43 -11.674734 2 C s
159 10.215473 6 C s 45 -8.576165 2 C py
Vector 94 Occ=0.000000D+00 E= 4.537605D-01
MO Center= -5.3D-01, -1.4D-02, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.765241 1 C s 101 22.423543 4 C s
102 -13.500758 4 C px 72 -9.486012 3 C s
159 -9.300498 6 C s 43 -8.843851 2 C s
130 -8.637831 5 C s 15 8.083588 1 C px
45 6.461502 2 C py 161 -6.357059 6 C py
Vector 95 Occ=0.000000D+00 E= 4.723456D-01
MO Center= 1.4D+00, 7.1D-02, -6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.814969 4 C s 14 18.208689 1 C s
102 -12.039043 4 C px 43 -9.750055 2 C s
159 -9.446167 6 C s 130 -8.755622 5 C s
72 -7.788944 3 C s 161 -4.707546 6 C py
45 4.619410 2 C py 126 -4.466033 5 C s
Vector 96 Occ=0.000000D+00 E= 4.854636D-01
MO Center= -7.3D-01, -3.3D-02, 4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.070217 5 C s 72 10.959301 3 C s
16 -7.177256 1 C py 43 6.478877 2 C s
159 -6.184068 6 C s 160 5.421141 6 C px
155 5.198011 6 C s 39 -5.145439 2 C s
68 -5.009631 3 C s 44 -4.931743 2 C px
Vector 97 Occ=0.000000D+00 E= 5.170603D-01
MO Center= -5.8D-01, -4.5D-02, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.748994 1 C s 97 8.789305 4 C s
130 -7.595932 5 C s 72 -7.257314 3 C s
188 -6.259162 7 O s 10 -4.791694 1 C s
244 -3.938776 9 H s 45 3.797972 2 C py
243 -3.730750 9 H s 161 -3.616294 6 C py
center of mass
--------------
x = 0.54411175 y = 0.02029807 z = -0.15598926
moments of inertia (a.u.)
------------------
692.623131820972 -48.130859262722 715.927153761141
-48.130859262722 1821.618881723594 31.441770346862
715.927153761141 31.441770346862 1759.283880826818
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.270159 -9.602631 -9.602631 22.475422
1 0 1 0 0.102976 -0.328248 -0.328248 0.759472
1 0 0 1 -2.485433 0.861097 0.861097 -4.207628
2 2 0 0 -12.298342 -383.344465 -383.344465 754.390589
2 1 1 0 0.696393 -11.628374 -11.628374 23.953140
2 1 0 1 -16.630912 174.829407 174.829407 -366.289726
2 0 2 0 -33.999007 -112.013853 -112.013853 190.028698
2 0 1 1 -0.623207 7.808562 7.808562 -16.240331
2 0 0 2 -27.327315 -108.782998 -108.782998 190.238681
Line search:
step= 1.00 grad=-8.5D-05 hess= 2.4D-05 energy= -469.302669 mode=downhill
new step= 1.78 predicted energy= -469.302684
--------
Step 25
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.18422813 -0.11139289 0.93114640
2 C 6.0000 -1.56737371 1.12096451 0.72012293
3 C 6.0000 -0.25152218 1.19740027 0.28181254
4 C 6.0000 0.50971438 0.03290299 0.03311429
5 C 6.0000 -0.12318763 -1.20765611 0.28769176
6 C 6.0000 -1.43955793 -1.27293970 0.72307145
7 O 8.0000 1.73094389 0.09453892 -0.43848177
8 Na 11.0000 3.17227271 0.13303537 -1.80705998
9 H 1.0000 -3.20692564 -0.16503007 1.28108550
10 H 1.0000 -2.11616867 2.03680976 0.90212817
11 H 1.0000 0.22160945 2.15914129 0.12562717
12 H 1.0000 0.45179622 -2.11290633 0.13600329
13 H 1.0000 -1.88754843 -2.24183318 0.90663707
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 335.7030185750
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
22.4279911941 0.8533177451 -4.1050072588
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.58312E-07
Largest S eigenvalue : 7.64005E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.58D-07 7.64D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 26107.5
Time prior to 1st pass: 26107.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3026545675 -8.05D+02 1.34D-04 1.84D-04 26172.0
d= 0,ls=0.0,diis 2 -469.3026793673 -2.48D-05 2.16D-05 1.35D-05 26236.5
d= 0,ls=0.0,diis 3 -469.3026758363 3.53D-06 1.58D-05 4.67D-05 26301.0
d= 0,ls=0.0,diis 4 -469.3026809213 -5.08D-06 2.37D-06 2.58D-07 26365.5
d= 0,ls=0.0,diis 5 -469.3026809490 -2.76D-08 6.85D-07 4.32D-08 26430.0
Total DFT energy = -469.302680948959
One electron energy = -1312.103996978151
Coulomb energy = 564.722157019662
Exchange-Corr. energy = -57.623859565422
Nuclear repulsion energy = 335.703018574952
Numeric. integr. density = 59.999965687733
Total iterative time = 322.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246425D+00
MO Center= 3.2D+00, 1.3D-01, -1.8D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658512 8 Na s 207 0.455503 8 Na s
205 -0.276327 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183394D+00
MO Center= 3.2D+00, 1.3D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.495793 8 Na pz 213 0.394287 8 Na px
212 0.370272 8 Na pz 210 0.294233 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183191D+00
MO Center= 3.2D+00, 1.3D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633315 8 Na py 211 0.472798 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181225D+00
MO Center= 3.2D+00, 1.3D-01, -1.8D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.492748 8 Na px 215 -0.392176 8 Na pz
210 0.369087 8 Na px 212 -0.293901 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.384618D-01
MO Center= 1.4D+00, 7.5D-02, -3.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.473833 7 O s 184 0.372221 7 O s
93 0.197572 4 C s 176 -0.163658 7 O s
Vector 14 Occ=2.000000D+00 E=-7.966602D-01
MO Center= -1.0D+00, -5.0D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235081 2 C s 151 0.234913 6 C s
6 0.232556 1 C s 64 0.180267 3 C s
122 0.180351 5 C s
Vector 15 Occ=2.000000D+00 E=-7.005079D-01
MO Center= -8.5D-01, -4.2D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.255162 6 C s 35 0.253876 2 C s
64 0.247261 3 C s 122 -0.246153 5 C s
Vector 16 Occ=2.000000D+00 E=-6.746313D-01
MO Center= -8.2D-01, -3.7D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.290743 1 C s 93 -0.228916 4 C s
64 -0.189127 3 C s 122 -0.190072 5 C s
180 0.164035 7 O s
Vector 17 Occ=2.000000D+00 E=-5.615938D-01
MO Center= -7.4D-01, -3.9D-02, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207306 2 C s 151 -0.206807 6 C s
122 0.203443 5 C s 64 -0.201934 3 C s
Vector 18 Occ=2.000000D+00 E=-5.410294D-01
MO Center= -8.0D-01, -3.5D-02, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.241714 4 C s 6 0.217722 1 C s
Vector 19 Occ=2.000000D+00 E=-4.669312D-01
MO Center= -1.0D+00, -5.1D-02, 5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152298 1 C px
Vector 20 Occ=2.000000D+00 E=-4.166579D-01
MO Center= -2.9D-01, -1.0D-02, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.167241 7 O px 93 0.163407 4 C s
Vector 21 Occ=2.000000D+00 E=-4.150910D-01
MO Center= -6.8D-01, -3.5D-02, 4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185315 4 C py 8 0.169416 1 C py
152 0.161000 6 C px 36 -0.152759 2 C px
Vector 22 Occ=2.000000D+00 E=-3.798089D-01
MO Center= -5.2D-02, 9.3D-04, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204002 7 O px 94 0.195764 4 C px
185 -0.180895 7 O px
Vector 23 Occ=2.000000D+00 E=-3.764097D-01
MO Center= -8.9D-01, -4.4D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.148516 2 C py 153 0.148604 6 C py
66 0.136310 3 C py 124 0.136133 5 C py
Vector 24 Occ=2.000000D+00 E=-3.470743D-01
MO Center= 2.3D-01, 1.7D-02, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.205396 4 C pz 183 0.182270 7 O pz
187 0.163380 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.190025D-01
MO Center= -1.2D+00, -5.1D-02, 5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172669 1 C px 152 -0.156729 6 C px
36 -0.155463 2 C px
Vector 26 Occ=2.000000D+00 E=-3.082500D-01
MO Center= -6.8D-01, -3.3D-02, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181123 1 C py 37 -0.153990 2 C py
153 -0.150183 6 C py
Vector 27 Occ=2.000000D+00 E=-2.795712D-01
MO Center= -3.9D-01, -1.8D-02, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.222123 7 O pz 187 0.207423 7 O pz
9 -0.180322 1 C pz 179 0.153592 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.145301D-01
MO Center= 1.2D+00, 6.3D-02, -2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.370428 7 O py 182 0.360404 7 O py
178 0.252758 7 O py 99 -0.246376 4 C py
Vector 29 Occ=2.000000D+00 E=-2.112379D-01
MO Center= -6.9D-01, -3.3D-02, 4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187173 3 C pz 125 -0.187464 5 C pz
38 0.180840 2 C pz 154 -0.180983 6 C pz
42 0.150083 2 C pz 129 -0.150092 5 C pz
158 -0.150207 6 C pz
Vector 30 Occ=2.000000D+00 E=-1.605765D-01
MO Center= -1.4D-01, -1.9D-03, 2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.218563 7 O pz 187 0.218280 7 O pz
9 0.192949 1 C pz 13 0.186359 1 C pz
101 0.183962 4 C s 67 -0.154201 3 C pz
125 -0.154030 5 C pz 179 0.151378 7 O pz
71 -0.150025 3 C pz 129 -0.150027 5 C pz
Vector 31 Occ=0.000000D+00 E=-7.769120D-02
MO Center= 3.9D+00, 1.5D-01, -2.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.018631 8 Na s 209 0.339238 8 Na s
14 -0.333409 1 C s 101 -0.326048 4 C s
207 -0.205896 8 Na s 188 -0.165469 7 O s
43 0.152671 2 C s
Vector 32 Occ=0.000000D+00 E=-9.298069D-03
MO Center= 3.6D+00, 1.3D-01, -2.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.281370 2 C s 159 -1.274266 6 C s
72 0.885198 3 C s 130 -0.843141 5 C s
264 -0.836532 11 H s 274 0.837762 12 H s
74 0.779801 3 C py 16 -0.748050 1 C py
132 0.748149 5 C py 45 -0.725003 2 C py
Vector 33 Occ=0.000000D+00 E=-7.690912D-03
MO Center= 3.4D+00, 1.4D-01, -2.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.507687 1 C s 101 0.876230 4 C s
102 -0.817321 4 C px 72 -0.645462 3 C s
130 -0.640211 5 C s 159 -0.449821 6 C s
43 -0.416701 2 C s 73 0.341026 3 C px
131 0.324122 5 C px 224 0.321982 8 Na pz
Vector 34 Occ=0.000000D+00 E=-1.091919D-03
MO Center= 6.2D+00, 2.3D-01, -4.3D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.655015 1 C s 102 -1.070946 4 C px
209 0.974952 8 Na s 225 -0.947380 8 Na s
72 -0.725123 3 C s 226 -0.701219 8 Na px
101 0.677575 4 C s 130 -0.677845 5 C s
208 0.655567 8 Na s 228 0.541867 8 Na pz
Vector 35 Occ=0.000000D+00 E= 6.007489D-03
MO Center= 7.7D-01, 5.8D-02, 2.9D-03, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.821450 1 C s 102 -1.141912 4 C px
225 1.143122 8 Na s 72 -1.045529 3 C s
130 -1.037020 5 C s 101 0.920252 4 C s
159 -0.820831 6 C s 43 -0.763881 2 C s
15 0.708630 1 C px 244 0.507396 9 H s
Vector 36 Occ=0.000000D+00 E= 1.784348D-02
MO Center= 3.0D+00, 1.2D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.676793 3 C s 130 -1.674532 5 C s
227 -1.656276 8 Na py 223 1.390545 8 Na py
43 -1.040651 2 C s 73 -0.986934 3 C px
159 0.977363 6 C s 131 0.931629 5 C px
44 -0.891821 2 C px 160 0.893528 6 C px
Vector 37 Occ=0.000000D+00 E= 1.899029D-02
MO Center= 3.2D+00, 1.3D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.282921 8 Na px 222 1.220765 8 Na px
228 -1.056955 8 Na pz 14 1.045315 1 C s
101 0.699796 4 C s 224 0.672161 8 Na pz
72 -0.508128 3 C s 102 -0.506653 4 C px
97 0.451463 4 C s 130 -0.408441 5 C s
Vector 38 Occ=0.000000D+00 E= 2.368215D-02
MO Center= 1.1D+00, 5.0D-02, -9.4D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.738390 1 C s 102 -2.248704 4 C px
130 -1.647544 5 C s 72 -1.635164 3 C s
224 1.538616 8 Na pz 244 -1.341628 9 H s
45 1.319463 2 C py 161 -1.262716 6 C py
222 -1.183817 8 Na px 228 -1.085060 8 Na pz
Vector 39 Occ=0.000000D+00 E= 2.966487D-02
MO Center= -7.3D-01, -4.0D-02, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.587449 5 C pz 75 -0.575970 3 C pz
162 -0.553704 6 C pz 46 0.545031 2 C pz
223 -0.294942 8 Na py 44 0.278495 2 C px
131 0.272838 5 C px 129 0.265344 5 C pz
42 0.262770 2 C pz 71 -0.263391 3 C pz
Vector 40 Occ=0.000000D+00 E= 3.496829D-02
MO Center= -3.3D-01, -1.3D-01, 1.2D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.755628 6 C s 43 3.527419 2 C s
284 3.288823 13 H s 274 3.137802 12 H s
264 -3.121115 11 H s 254 -3.095233 10 H s
72 2.783691 3 C s 130 -2.792301 5 C s
16 -2.639364 1 C py 44 -2.582907 2 C px
Vector 41 Occ=0.000000D+00 E= 3.650679D-02
MO Center= 6.6D-01, 9.6D-02, -5.0D-01, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -3.448930 9 H s 43 3.135981 2 C s
159 2.753112 6 C s 101 -2.729085 4 C s
15 -2.293551 1 C px 254 -2.084125 10 H s
14 2.050840 1 C s 284 -1.800151 13 H s
226 -1.477887 8 Na px 132 1.465908 5 C py
Vector 42 Occ=0.000000D+00 E= 4.725334D-02
MO Center= -1.8D-01, 8.1D-03, 3.5D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.182760 4 C s 14 7.052720 1 C s
15 5.886872 1 C px 274 -5.239496 12 H s
264 -5.162452 11 H s 244 4.780923 9 H s
159 -4.600588 6 C s 43 -4.536257 2 C s
74 3.898361 3 C py 132 -3.880210 5 C py
Vector 43 Occ=0.000000D+00 E= 5.032320D-02
MO Center= -5.8D-01, -2.7D-02, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.843813 4 C s 14 -1.302665 1 C s
104 -1.219775 4 C pz 102 0.996081 4 C px
17 -0.981289 1 C pz 72 0.879275 3 C s
244 0.846517 9 H s 130 0.741503 5 C s
75 0.720770 3 C pz 133 0.690475 5 C pz
Vector 44 Occ=0.000000D+00 E= 5.819962D-02
MO Center= -5.8D-01, -2.4D-02, 4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.431506 2 C s 159 -10.433795 6 C s
274 7.458112 12 H s 264 -7.403848 11 H s
131 -7.115251 5 C px 73 6.663414 3 C px
103 -5.835954 4 C py 284 -5.595513 13 H s
254 5.468783 10 H s 44 5.048669 2 C px
Vector 45 Occ=0.000000D+00 E= 6.287610D-02
MO Center= 1.9D+00, 1.1D-01, -1.4D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.632620 1 C s 244 4.291214 9 H s
101 4.044039 4 C s 15 3.819954 1 C px
102 -3.809479 4 C px 254 -3.636964 10 H s
284 -3.448565 13 H s 72 -3.214948 3 C s
130 -3.168759 5 C s 45 2.905437 2 C py
Vector 46 Occ=0.000000D+00 E= 7.911483D-02
MO Center= 2.8D+00, -2.1D-01, -1.8D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.151450 6 C s 130 -2.806138 5 C s
274 2.797760 12 H s 223 2.479397 8 Na py
284 -2.478641 13 H s 132 2.152911 5 C py
244 2.053100 9 H s 254 -1.878991 10 H s
161 -1.747285 6 C py 101 -1.603796 4 C s
Vector 47 Occ=0.000000D+00 E= 7.941470D-02
MO Center= 8.7D-01, 3.1D-01, -1.0D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.108635 10 H s 264 -3.933322 11 H s
284 3.773373 13 H s 244 -3.730222 9 H s
72 3.422416 3 C s 274 -3.089135 12 H s
14 -3.027508 1 C s 43 -3.006602 2 C s
45 -2.981713 2 C py 101 2.925470 4 C s
Vector 48 Occ=0.000000D+00 E= 8.092935D-02
MO Center= 3.0D+00, 1.3D-01, -1.3D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.562819 9 H s 254 -2.292091 10 H s
284 -2.276413 13 H s 15 1.913027 1 C px
264 1.901813 11 H s 274 1.858677 12 H s
14 1.840110 1 C s 130 -1.849140 5 C s
72 -1.836400 3 C s 224 -1.828179 8 Na pz
Vector 49 Occ=0.000000D+00 E= 9.192903D-02
MO Center= 8.3D-01, 3.9D-02, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.485424 1 C s 72 -7.086089 3 C s
102 -6.958636 4 C px 130 -6.584268 5 C s
45 3.500300 2 C py 73 3.368568 3 C px
104 3.282914 4 C pz 161 -3.179491 6 C py
131 3.089595 5 C px 15 2.345697 1 C px
Vector 50 Occ=0.000000D+00 E= 9.806674D-02
MO Center= -5.1D-01, -3.7D-02, -7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.634266 4 C s 14 4.223356 1 C s
284 -2.101607 13 H s 254 -2.049732 10 H s
159 -1.722182 6 C s 208 -1.586107 8 Na s
161 -1.517635 6 C py 43 -1.506963 2 C s
15 1.464328 1 C px 130 -1.457645 5 C s
Vector 51 Occ=0.000000D+00 E= 1.055068D-01
MO Center= 2.2D+00, 9.2D-02, -1.8D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.949256 4 C s 14 7.939591 1 C s
159 -5.626639 6 C s 43 -5.382539 2 C s
102 -4.605314 4 C px 209 3.941185 8 Na s
130 -3.855687 5 C s 72 -3.699512 3 C s
188 2.760426 7 O s 15 2.554571 1 C px
Vector 52 Occ=0.000000D+00 E= 1.096134D-01
MO Center= -3.8D-01, -1.9D-02, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.410499 5 C s 43 2.319515 2 C s
72 2.299069 3 C s 159 -2.276011 6 C s
16 -2.012426 1 C py 160 1.360835 6 C px
45 -1.236197 2 C py 132 1.209757 5 C py
44 -1.189843 2 C px 161 -1.160960 6 C py
Vector 53 Occ=0.000000D+00 E= 1.178863D-01
MO Center= 1.0D-01, 3.9D-03, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.191254 1 C s 101 11.673800 4 C s
72 -8.506950 3 C s 130 -8.498429 5 C s
102 -8.137380 4 C px 15 5.159511 1 C px
43 -5.102161 2 C s 159 -4.998605 6 C s
45 4.667700 2 C py 161 -4.393953 6 C py
Vector 54 Occ=0.000000D+00 E= 1.302937D-01
MO Center= -9.7D-01, -6.8D-03, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.875593 6 C s 43 -3.841881 2 C s
160 3.619304 6 C px 44 -3.499564 2 C px
103 3.511149 4 C py 72 3.091009 3 C s
130 -2.537833 5 C s 284 2.159883 13 H s
254 -1.946233 10 H s 131 1.249548 5 C px
Vector 55 Occ=0.000000D+00 E= 1.370308D-01
MO Center= -1.1D+00, -9.1D-02, 4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.818268 4 C s 43 -20.171300 2 C s
159 -20.013851 6 C s 15 9.587535 1 C px
14 8.832292 1 C s 132 -8.068838 5 C py
244 8.034137 9 H s 74 7.285101 3 C py
73 -6.379459 3 C px 131 -5.564857 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464569D-01
MO Center= 9.4D-02, 1.2D-02, -3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.176510 5 C s 72 10.432738 3 C s
16 -7.040897 1 C py 160 6.693166 6 C px
44 -6.443865 2 C px 132 3.874970 5 C py
162 -3.849683 6 C pz 46 3.756070 2 C pz
74 3.599081 3 C py 264 -2.769667 11 H s
Vector 57 Occ=0.000000D+00 E= 1.477209D-01
MO Center= -1.3D+00, -1.6D-01, 5.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.019062 2 C px 284 -7.477708 13 H s
160 -7.345670 6 C px 254 7.291074 10 H s
130 6.895971 5 C s 16 6.628950 1 C py
72 -6.532203 3 C s 161 -5.989906 6 C py
45 -5.047769 2 C py 264 3.174909 11 H s
Vector 58 Occ=0.000000D+00 E= 1.487740D-01
MO Center= -1.8D+00, 3.1D-02, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.298296 1 C s 244 -5.875825 9 H s
15 -5.748799 1 C px 254 -4.149941 10 H s
45 3.564663 2 C py 284 -3.449327 13 H s
161 -3.083170 6 C py 101 2.587330 4 C s
159 2.568028 6 C s 132 2.512806 5 C py
Vector 59 Occ=0.000000D+00 E= 1.512037D-01
MO Center= -6.2D-01, -1.1D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.926627 1 C s 101 21.097131 4 C s
130 -16.989989 5 C s 72 -16.399526 3 C s
15 11.794821 1 C px 43 -10.391507 2 C s
102 -9.756227 4 C px 45 8.207666 2 C py
159 -8.229366 6 C s 161 -7.810044 6 C py
Vector 60 Occ=0.000000D+00 E= 1.574407D-01
MO Center= 1.2D-02, -1.1D-01, 1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.900034 2 C s 159 -47.043401 6 C s
131 -25.536028 5 C px 73 24.830757 3 C px
72 -24.706235 3 C s 130 24.237809 5 C s
103 -18.141697 4 C py 44 17.267469 2 C px
160 -16.540351 6 C px 274 11.434259 12 H s
Vector 61 Occ=0.000000D+00 E= 1.590535D-01
MO Center= 2.8D-01, 1.4D-01, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.249411 1 C s 15 9.364478 1 C px
101 8.900176 4 C s 264 -7.388378 11 H s
274 -6.799239 12 H s 73 6.415145 3 C px
244 5.303362 9 H s 131 5.207302 5 C px
74 4.653157 3 C py 102 -4.164419 4 C px
Vector 62 Occ=0.000000D+00 E= 1.620070D-01
MO Center= -6.8D-01, -5.7D-02, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.420068 1 C pz 102 2.477951 4 C px
101 -2.294112 4 C s 131 -2.176248 5 C px
46 -2.098969 2 C pz 162 -2.044499 6 C pz
274 2.031287 12 H s 43 1.777870 2 C s
264 1.583777 11 H s 72 -1.476298 3 C s
Vector 63 Occ=0.000000D+00 E= 1.676723D-01
MO Center= -6.0D-01, -3.9D-02, 5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.694766 6 C s 43 4.327085 2 C s
74 -3.394650 3 C py 132 -3.231910 5 C py
103 2.196532 4 C py 44 2.056199 2 C px
126 1.955417 5 C s 68 -1.920276 3 C s
160 -1.665545 6 C px 155 1.561328 6 C s
Vector 64 Occ=0.000000D+00 E= 1.693631D-01
MO Center= -4.1D-01, 4.9D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.550504 4 C pz 75 -4.258654 3 C pz
133 -4.182680 5 C pz 15 -3.907668 1 C px
46 3.848297 2 C pz 73 -3.657281 3 C px
102 3.622984 4 C px 162 3.502791 6 C pz
131 -3.327484 5 C px 17 -3.057650 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.823460D-01
MO Center= -3.2D-01, 7.5D-02, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.184037 3 C py 45 9.503231 2 C py
132 -9.273796 5 C py 161 8.874742 6 C py
103 7.315649 4 C py 264 7.085615 11 H s
274 -6.796827 12 H s 159 4.913836 6 C s
254 -4.807755 10 H s 43 -4.659976 2 C s
Vector 66 Occ=0.000000D+00 E= 1.868405D-01
MO Center= -2.8D-01, -8.4D-02, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.595883 1 C s 101 -12.032689 4 C s
130 -12.070993 5 C s 72 -11.771612 3 C s
45 9.457640 2 C py 161 -9.198408 6 C py
132 8.116368 5 C py 159 7.241608 6 C s
74 -6.823823 3 C py 160 6.244330 6 C px
Vector 67 Occ=0.000000D+00 E= 1.932849D-01
MO Center= 9.0D-01, -1.1D-02, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.323278 5 C s 72 -10.364866 3 C s
16 10.184883 1 C py 160 -9.072431 6 C px
44 8.272070 2 C px 131 -4.935780 5 C px
73 4.372105 3 C px 103 -4.202726 4 C py
133 3.448024 5 C pz 75 -3.253613 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.957119D-01
MO Center= -1.7D+00, -5.5D-02, 7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -18.532996 4 C s 14 17.282789 1 C s
44 12.283176 2 C px 160 11.497451 6 C px
15 -8.677701 1 C px 159 8.404097 6 C s
244 -7.981310 9 H s 254 7.720642 10 H s
284 7.575696 13 H s 43 7.397010 2 C s
Vector 69 Occ=0.000000D+00 E= 2.090062D-01
MO Center= 4.8D-01, 5.5D-03, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.100359 1 C s 130 -19.485119 5 C s
72 -19.264285 3 C s 160 9.378539 6 C px
44 8.629187 2 C px 45 8.414435 2 C py
161 -7.458551 6 C py 101 -7.068746 4 C s
102 7.046163 4 C px 104 -6.262882 4 C pz
Vector 70 Occ=0.000000D+00 E= 2.261889D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 72.913623 2 C s 159 -71.304980 6 C s
16 -36.000316 1 C py 103 -21.558904 4 C py
130 -19.688046 5 C s 72 16.960940 3 C s
45 -16.180223 2 C py 161 -16.031941 6 C py
160 14.736947 6 C px 44 -11.516492 2 C px
Vector 71 Occ=0.000000D+00 E= 2.316134D-01
MO Center= -1.7D-01, -1.5D-02, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.462800 1 C s 101 29.297678 4 C s
72 -22.349823 3 C s 130 -19.916227 5 C s
43 -16.448678 2 C s 159 -13.502411 6 C s
102 -9.740041 4 C px 15 9.669079 1 C px
45 7.634955 2 C py 161 -6.051809 6 C py
Vector 72 Occ=0.000000D+00 E= 2.348675D-01
MO Center= -3.8D-01, -1.3D-02, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.247350 1 C s 101 40.749097 4 C s
72 -29.633515 3 C s 130 -28.904538 5 C s
43 -21.115115 2 C s 159 -21.182081 6 C s
102 -12.777804 4 C px 15 10.946949 1 C px
45 10.612373 2 C py 161 -9.523414 6 C py
Vector 73 Occ=0.000000D+00 E= 2.440461D-01
MO Center= -6.4D-01, 2.0D-02, 2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 70.213007 3 C s 130 -68.113062 5 C s
44 -41.985552 2 C px 16 -41.177245 1 C py
160 41.299159 6 C px 43 -36.068216 2 C s
73 -34.307186 3 C px 159 32.989502 6 C s
131 31.519191 5 C px 103 20.151212 4 C py
Vector 74 Occ=0.000000D+00 E= 2.477755D-01
MO Center= 1.2D+00, 3.3D-03, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -42.283240 4 C s 14 39.823376 1 C s
130 -25.815079 5 C s 159 22.278544 6 C s
131 19.258504 5 C px 72 -18.366881 3 C s
160 17.408097 6 C px 73 15.534939 3 C px
43 14.396170 2 C s 44 11.642956 2 C px
Vector 75 Occ=0.000000D+00 E= 2.586302D-01
MO Center= 3.3D-01, 1.9D-02, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.701787 4 C s 159 -34.334891 6 C s
43 -31.227304 2 C s 131 -15.517196 5 C px
73 -15.149205 3 C px 160 -10.387509 6 C px
132 -9.817071 5 C py 44 -9.367083 2 C px
74 7.907086 3 C py 133 7.099323 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.675362D-01
MO Center= 1.5D+00, 5.5D-02, -8.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.000343 4 C s 159 -15.142671 6 C s
43 -14.550722 2 C s 14 9.766499 1 C s
102 -8.399343 4 C px 132 -7.281500 5 C py
74 7.046829 3 C py 44 -6.378869 2 C px
208 5.006319 8 Na s 160 -4.712056 6 C px
Vector 77 Occ=0.000000D+00 E= 2.866525D-01
MO Center= 1.7D+00, 7.5D-02, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.532373 1 C s 101 44.995172 4 C s
43 -22.552157 2 C s 159 -22.433364 6 C s
72 -21.066470 3 C s 102 -20.616358 4 C px
130 -18.151066 5 C s 15 14.042967 1 C px
132 -9.372565 5 C py 74 9.126831 3 C py
Vector 78 Occ=0.000000D+00 E= 2.991638D-01
MO Center= 3.6D-01, 1.1D-05, 2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -55.521062 5 C s 72 54.596290 3 C s
16 -44.050532 1 C py 160 35.593842 6 C px
44 -33.283492 2 C px 45 -18.233388 2 C py
43 15.943933 2 C s 161 -15.029582 6 C py
159 -14.810601 6 C s 73 -12.981111 3 C px
Vector 79 Occ=0.000000D+00 E= 3.131936D-01
MO Center= 7.7D-01, -1.0D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.998750 5 C s 72 -29.866708 3 C s
159 -28.425500 6 C s 131 -23.614580 5 C px
43 23.040500 2 C s 73 19.489894 3 C px
160 -17.736668 6 C px 44 12.751116 2 C px
16 12.598965 1 C py 161 12.096808 6 C py
Vector 80 Occ=0.000000D+00 E= 3.147293D-01
MO Center= -9.5D-01, 4.3D-02, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 41.613802 1 C s 101 -32.860313 4 C s
72 -23.300459 3 C s 43 21.315493 2 C s
73 17.531228 3 C px 159 15.387073 6 C s
45 15.101923 2 C py 130 -15.044282 5 C s
44 14.930267 2 C px 132 13.883869 5 C py
Vector 81 Occ=0.000000D+00 E= 3.158298D-01
MO Center= 5.3D-01, 1.4D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.126828 1 C s 101 17.565359 4 C s
72 -11.150149 3 C s 97 -11.055204 4 C s
159 -7.244845 6 C s 43 -6.926103 2 C s
45 6.942353 2 C py 130 -6.498405 5 C s
161 -5.776319 6 C py 15 5.594898 1 C px
Vector 82 Occ=0.000000D+00 E= 3.266102D-01
MO Center= -7.5D-01, -6.5D-03, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.404119 1 C s 130 -11.664198 5 C s
161 -11.124419 6 C py 45 10.201863 2 C py
15 9.668363 1 C px 72 -8.911009 3 C s
254 -7.507433 10 H s 284 -7.388025 13 H s
132 6.856500 5 C py 244 6.754264 9 H s
Vector 83 Occ=0.000000D+00 E= 3.303069D-01
MO Center= -1.4D-01, -1.7D-02, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -37.080798 5 C s 72 36.085536 3 C s
44 -26.878270 2 C px 160 26.739193 6 C px
16 -23.776687 1 C py 43 -20.812712 2 C s
159 19.496368 6 C s 73 -19.068014 3 C px
131 18.852536 5 C px 103 10.968633 4 C py
Vector 84 Occ=0.000000D+00 E= 3.324034D-01
MO Center= 3.8D-01, -1.7D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.371601 1 C s 101 28.229430 4 C s
15 13.391279 1 C px 72 -13.339589 3 C s
159 -13.163368 6 C s 43 -11.814829 2 C s
130 -11.535503 5 C s 102 -7.645722 4 C px
244 6.900766 9 H s 161 -5.983863 6 C py
Vector 85 Occ=0.000000D+00 E= 3.423034D-01
MO Center= 1.5D-01, 6.2D-02, -9.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -42.783727 6 C s 43 41.381694 2 C s
131 -21.869659 5 C px 73 20.663393 3 C px
72 -20.554691 3 C s 103 -20.655240 4 C py
130 20.609412 5 C s 44 15.874822 2 C px
160 -15.256762 6 C px 161 -8.293226 6 C py
Vector 86 Occ=0.000000D+00 E= 3.570989D-01
MO Center= 1.9D+00, 8.2D-02, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.283878 4 C s 14 10.123925 1 C s
43 -6.928717 2 C s 159 -4.936613 6 C s
130 -4.424628 5 C s 189 3.753022 7 O px
191 -3.492862 7 O pz 72 -3.455290 3 C s
97 3.048408 4 C s 209 2.465137 8 Na s
Vector 87 Occ=0.000000D+00 E= 3.768529D-01
MO Center= -2.5D-01, 3.5D-03, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 52.318310 1 C s 101 30.811234 4 C s
72 -23.989211 3 C s 130 -23.571694 5 C s
15 21.309954 1 C px 43 -13.296568 2 C s
159 -13.161099 6 C s 45 10.609229 2 C py
244 10.006935 9 H s 161 -9.892730 6 C py
Vector 88 Occ=0.000000D+00 E= 3.849069D-01
MO Center= -8.1D-01, -1.5D-02, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.808692 6 C s 43 -22.235711 2 C s
131 18.717098 5 C px 130 -17.764154 5 C s
72 17.306699 3 C s 73 -16.289689 3 C px
103 15.491651 4 C py 160 12.494140 6 C px
44 -11.740704 2 C px 74 -11.352464 3 C py
Vector 89 Occ=0.000000D+00 E= 3.852089D-01
MO Center= 2.3D+00, 7.2D-02, -1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.856399 4 C s 43 -14.200603 2 C s
159 -9.518307 6 C s 73 -7.416897 3 C px
44 -6.787107 2 C px 188 -5.698270 7 O s
208 -5.536799 8 Na s 132 -4.328041 5 C py
160 -4.266320 6 C px 102 -3.832013 4 C px
Vector 90 Occ=0.000000D+00 E= 4.129625D-01
MO Center= 6.7D-01, 2.5D-02, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.001414 4 C s 14 11.650067 1 C s
188 -6.751483 7 O s 159 -6.493973 6 C s
43 -5.236681 2 C s 161 -4.934979 6 C py
45 4.218793 2 C py 72 -3.926942 3 C s
130 -3.650637 5 C s 284 -3.591928 13 H s
Vector 91 Occ=0.000000D+00 E= 4.179346D-01
MO Center= -3.2D-01, -2.8D-03, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.970213 2 C s 159 -10.163222 6 C s
45 -8.575589 2 C py 161 -8.128558 6 C py
126 4.866562 5 C s 68 -4.699293 3 C s
254 4.452855 10 H s 103 -4.277475 4 C py
284 -4.068426 13 H s 72 3.463658 3 C s
Vector 92 Occ=0.000000D+00 E= 4.485813D-01
MO Center= -8.6D-01, -3.3D-02, 4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.228374 4 C s 14 18.342170 1 C s
159 -10.940990 6 C s 43 -10.121049 2 C s
72 -8.762188 3 C s 15 7.084960 1 C px
10 6.778692 1 C s 102 -6.558696 4 C px
130 -6.456030 5 C s 45 5.770063 2 C py
Vector 93 Occ=0.000000D+00 E= 4.505332D-01
MO Center= 1.7D+00, 6.0D-02, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.126609 5 C s 72 28.374914 3 C s
16 -16.850434 1 C py 160 16.043957 6 C px
44 -15.649695 2 C px 73 -14.931303 3 C px
131 14.855440 5 C px 43 -11.296445 2 C s
159 10.472967 6 C s 45 -8.891250 2 C py
Vector 94 Occ=0.000000D+00 E= 4.544305D-01
MO Center= -5.3D-01, -1.4D-02, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.092887 1 C s 101 22.698740 4 C s
102 -13.535833 4 C px 72 -9.773768 3 C s
159 -9.513233 6 C s 43 -8.940138 2 C s
130 -8.473776 5 C s 15 8.215336 1 C px
45 6.583981 2 C py 161 -6.409227 6 C py
Vector 95 Occ=0.000000D+00 E= 4.719760D-01
MO Center= 1.4D+00, 7.3D-02, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.375159 4 C s 14 18.576489 1 C s
102 -12.317382 4 C px 43 -10.062893 2 C s
159 -9.700974 6 C s 130 -8.793303 5 C s
72 -7.895283 3 C s 161 -4.824868 6 C py
45 4.693013 2 C py 104 4.544836 4 C pz
Vector 96 Occ=0.000000D+00 E= 4.855024D-01
MO Center= -7.2D-01, -3.6D-02, 4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.876280 3 C s 130 -10.913156 5 C s
16 -7.239174 1 C py 43 6.519267 2 C s
159 -6.278126 6 C s 160 5.441917 6 C px
155 5.184232 6 C s 39 -5.136916 2 C s
68 -5.017890 3 C s 44 -4.978246 2 C px
Vector 97 Occ=0.000000D+00 E= 5.170920D-01
MO Center= -6.1D-01, -4.1D-02, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.357755 1 C s 97 8.847693 4 C s
130 -7.335600 5 C s 72 -7.120388 3 C s
188 -6.270121 7 O s 10 -4.853322 1 C s
244 -3.986650 9 H s 243 -3.754048 9 H s
45 3.696255 2 C py 189 3.543122 7 O px
center of mass
--------------
x = 0.54324900 y = 0.02207910 z = -0.15401694
moments of inertia (a.u.)
------------------
692.685564801586 -50.360364579960 715.727248928996
-50.360364579960 1819.973204817169 32.907705509388
715.727248928996 32.907705509388 1758.629447805662
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.279786 -9.574103 -9.574103 22.427991
1 0 1 0 0.116648 -0.368335 -0.368335 0.853318
1 0 0 1 -2.481256 0.811875 0.811875 -4.105007
2 2 0 0 -12.237191 -382.996089 -382.996089 753.754987
2 1 1 0 0.789373 -12.148508 -12.148508 25.086389
2 1 0 1 -16.560584 174.783178 174.783178 -366.126939
2 0 2 0 -33.984539 -112.143035 -112.143035 190.301532
2 0 1 1 -0.673159 8.151067 8.151067 -16.975293
2 0 0 2 -27.408151 -108.694181 -108.694181 189.980211
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.127593 -0.210502 1.759612 -0.000440 0.000374 -0.002004
2 C -2.961907 2.118316 1.360835 -0.000626 0.000383 0.000208
3 C -0.475308 2.262758 0.532548 0.000722 -0.000121 -0.001148
4 C 0.963221 0.062178 0.062577 0.001925 0.001594 0.002642
5 C -0.232791 -2.282139 0.543659 0.000178 -0.000757 -0.000726
6 C -2.720370 -2.405507 1.366407 -0.000235 -0.001094 -0.000091
7 O 3.271010 0.178653 -0.828610 -0.001677 -0.000407 -0.001000
8 Na 5.994726 0.251400 -3.414848 -0.000766 -0.000055 0.000025
9 H -6.060211 -0.311862 2.420901 -0.000513 0.000006 0.000701
10 H -3.998979 3.849012 1.704775 0.000530 -0.000034 0.000181
11 H 0.418781 4.080185 0.237401 0.000221 -0.000015 0.000513
12 H 0.853771 -3.992814 0.257009 0.000167 0.000086 0.000564
13 H -3.566949 -4.236450 1.713296 0.000513 0.000040 0.000135
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 167.76 |
----------------------------------------
| WALL | 0.15 | 168.00 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -469.30268095 -7.3D-05 0.00103 0.00031 0.01084 0.03651 26692.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39418 0.00053
2 Stretch 1 6 1.39536 0.00087
3 Stretch 1 9 1.08224 0.00071
4 Stretch 2 3 1.38904 0.00046
5 Stretch 2 10 1.08309 -0.00027
6 Stretch 3 4 1.41329 -0.00058
7 Stretch 3 11 1.08314 0.00001
8 Stretch 4 5 1.41575 0.00056
9 Stretch 4 7 1.31057 -0.00103
10 Stretch 4 8 3.23813 -0.00081
11 Stretch 5 6 1.38804 0.00001
12 Stretch 5 12 1.08309 -0.00006
13 Stretch 6 13 1.08312 -0.00023
14 Stretch 7 8 1.98794 0.00015
15 Bend 1 2 3 121.03352 -0.00004
16 Bend 1 2 10 119.85575 0.00021
17 Bend 1 6 5 120.91355 -0.00030
18 Bend 1 6 13 119.91013 0.00036
19 Bend 2 1 6 118.49742 -0.00019
20 Bend 2 1 9 120.72089 0.00007
21 Bend 2 3 4 121.36145 0.00002
22 Bend 2 3 11 120.54144 0.00002
23 Bend 3 2 10 119.11041 -0.00017
24 Bend 3 4 5 116.71594 0.00049
25 Bend 3 4 7 121.76787 -0.00013
26 Bend 3 4 8 121.15866 -0.00016
27 Bend 4 3 11 118.09644 -0.00004
28 Bend 4 5 6 121.43801 0.00001
29 Bend 4 5 12 118.02563 -0.00002
30 Bend 4 7 8 157.55504 0.00013
31 Bend 4 8 7 8.88924 -0.00013
32 Bend 5 4 7 121.49887 -0.00037
33 Bend 5 4 8 119.79279 -0.00039
34 Bend 5 6 13 119.17565 -0.00006
35 Bend 6 1 9 120.74887 0.00010
36 Bend 6 5 12 120.53605 0.00001
37 Bend 7 4 8 13.55572 0.00000
38 Torsion 1 2 3 4 0.03315 -0.00011
39 Torsion 1 2 3 11 -179.66505 -0.00010
40 Torsion 1 6 5 4 -0.30127 0.00005
41 Torsion 1 6 5 12 179.49235 0.00006
42 Torsion 2 1 6 5 -1.39069 -0.00019
43 Torsion 2 1 6 13 178.30763 -0.00022
44 Torsion 2 3 4 5 -1.67278 -0.00005
45 Torsion 2 3 4 7 176.83480 -0.00033
46 Torsion 2 3 4 8 160.94447 -0.00031
47 Torsion 3 2 1 6 1.52461 0.00023
48 Torsion 3 2 1 9 179.45627 -0.00010
49 Torsion 3 4 5 6 1.80631 0.00009
50 Torsion 3 4 5 12 -177.99231 0.00008
51 Torsion 3 4 7 8 -91.60949 0.00013
52 Torsion 3 4 8 7 96.72347 0.00009
53 Torsion 4 3 2 10 179.82651 -0.00011
54 Torsion 4 5 6 13 179.99824 0.00008
55 Torsion 5 4 3 11 178.03256 -0.00006
56 Torsion 5 4 7 8 86.82703 -0.00015
57 Torsion 5 4 8 7 -101.18539 -0.00003
58 Torsion 5 6 1 9 -179.32174 0.00014
59 Torsion 6 1 2 10 -178.26722 0.00023
60 Torsion 6 5 4 7 -176.70559 0.00036
61 Torsion 6 5 4 8 -161.06065 0.00030
62 Torsion 7 4 3 11 -3.45985 -0.00034
63 Torsion 7 4 5 12 3.49579 0.00035
64 Torsion 8 4 3 11 -19.35019 -0.00032
65 Torsion 8 4 5 12 19.14072 0.00029
66 Torsion 9 1 2 10 -0.33556 -0.00011
67 Torsion 9 1 6 13 0.37657 0.00011
68 Torsion 10 2 3 11 0.12831 -0.00009
69 Torsion 12 5 6 13 -0.20814 0.00009
Forcing step in negative mode 1 eval=-4.7D-01 grad=-7.4D-04 step= 9.0D-03
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 21.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.57968E-07
Largest S eigenvalue : 7.47005E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.58D-07 7.47D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 26626.3
Time prior to 1st pass: 26626.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3025528808 -8.05D+02 3.53D-04 1.07D-03 26690.6
d= 0,ls=0.0,diis 2 -469.3027377384 -1.85D-04 4.39D-05 2.09D-05 26754.8
d= 0,ls=0.0,diis 3 -469.3027386062 -8.68D-07 2.05D-05 2.45D-05 26819.0
d= 0,ls=0.0,diis 4 -469.3027413302 -2.72D-06 5.48D-06 3.02D-06 26883.2
d= 0,ls=0.0,diis 5 -469.3027417386 -4.08D-07 1.91D-06 2.89D-07 26947.4
Total DFT energy = -469.302741738555
One electron energy = -1311.877976457832
Coulomb energy = 564.614041841270
Exchange-Corr. energy = -57.624902982482
Nuclear repulsion energy = 335.586095860488
Numeric. integr. density = 59.999963208330
Total iterative time = 321.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246316D+00
MO Center= 3.2D+00, 1.5D-01, -1.8D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658506 8 Na s 207 0.455508 8 Na s
205 -0.276325 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183268D+00
MO Center= 3.2D+00, 1.5D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.507016 8 Na pz 212 0.378639 8 Na pz
213 0.380304 8 Na px 210 0.283770 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183080D+00
MO Center= 3.2D+00, 1.5D-01, -1.8D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633507 8 Na py 211 0.472941 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181166D+00
MO Center= 3.2D+00, 1.5D-01, -1.8D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.503531 8 Na px 210 0.377165 8 Na px
215 -0.377966 8 Na pz 212 -0.283259 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.381421D-01
MO Center= 1.3D+00, 7.2D-02, -3.3D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474018 7 O s 184 0.372491 7 O s
93 0.197916 4 C s 176 -0.163724 7 O s
Vector 14 Occ=2.000000D+00 E=-7.967403D-01
MO Center= -1.0D+00, -5.1D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235010 2 C s 151 0.234992 6 C s
6 0.232810 1 C s 64 0.180203 3 C s
122 0.180407 5 C s
Vector 15 Occ=2.000000D+00 E=-7.002782D-01
MO Center= -8.5D-01, -4.4D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254365 2 C s 151 -0.254906 6 C s
64 0.246707 3 C s 122 -0.246525 5 C s
Vector 16 Occ=2.000000D+00 E=-6.747731D-01
MO Center= -8.2D-01, -3.8D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.290333 1 C s 93 -0.228832 4 C s
64 -0.190097 3 C s 122 -0.189886 5 C s
180 0.163998 7 O s
Vector 17 Occ=2.000000D+00 E=-5.613969D-01
MO Center= -7.4D-01, -4.0D-02, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206860 2 C s 151 -0.206979 6 C s
64 -0.202460 3 C s 122 0.203385 5 C s
Vector 18 Occ=2.000000D+00 E=-5.409681D-01
MO Center= -8.0D-01, -3.6D-02, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.241428 4 C s 6 0.217996 1 C s
Vector 19 Occ=2.000000D+00 E=-4.669752D-01
MO Center= -1.0D+00, -5.2D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152224 1 C px
Vector 20 Occ=2.000000D+00 E=-4.165346D-01
MO Center= -2.9D-01, -7.5D-03, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.168326 7 O px 93 0.162440 4 C s
Vector 21 Occ=2.000000D+00 E=-4.149965D-01
MO Center= -6.9D-01, -3.9D-02, 4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185137 4 C py 8 0.169282 1 C py
152 0.161334 6 C px 36 -0.152284 2 C px
Vector 22 Occ=2.000000D+00 E=-3.799849D-01
MO Center= -6.0D-02, 6.0D-05, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.202939 7 O px 94 0.194656 4 C px
185 -0.180568 7 O px
Vector 23 Occ=2.000000D+00 E=-3.760228D-01
MO Center= -9.0D-01, -4.7D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.151507 6 C py
Vector 24 Occ=2.000000D+00 E=-3.468254D-01
MO Center= 2.2D-01, 1.4D-02, 1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.204648 4 C pz 183 0.181107 7 O pz
187 0.161881 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.190107D-01
MO Center= -1.2D+00, -5.2D-02, 5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172793 1 C px 152 -0.156746 6 C px
36 -0.155338 2 C px
Vector 26 Occ=2.000000D+00 E=-3.079182D-01
MO Center= -6.8D-01, -3.4D-02, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180827 1 C py 37 -0.153681 2 C py
Vector 27 Occ=2.000000D+00 E=-2.795097D-01
MO Center= -3.9D-01, -1.9D-02, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.221978 7 O pz 187 0.207300 7 O pz
9 -0.180406 1 C pz 179 0.153518 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.145694D-01
MO Center= 1.2D+00, 6.4D-02, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.375454 7 O py 182 0.365079 7 O py
178 0.256044 7 O py 99 -0.252992 4 C py
Vector 29 Occ=2.000000D+00 E=-2.110601D-01
MO Center= -7.5D-01, -3.7D-02, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187901 3 C pz 125 -0.188379 5 C pz
38 0.183744 2 C pz 154 -0.183796 6 C pz
42 0.152971 2 C pz 158 -0.153048 6 C pz
71 0.151825 3 C pz 129 -0.152088 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.605873D-01
MO Center= -1.4D-01, -3.1D-03, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.217860 7 O pz 187 0.217657 7 O pz
9 0.192825 1 C pz 101 0.189485 4 C s
13 0.185927 1 C pz 67 -0.153828 3 C pz
125 -0.153341 5 C pz 179 0.150916 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.745953D-02
MO Center= 3.9D+00, 1.7D-01, -2.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.028713 8 Na s 209 0.344721 8 Na s
14 -0.302595 1 C s 101 -0.292123 4 C s
207 -0.206366 8 Na s 188 -0.156570 7 O s
Vector 32 Occ=0.000000D+00 E=-9.192777D-03
MO Center= 3.6D+00, 1.6D-01, -2.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.279352 2 C s 159 -1.279168 6 C s
72 0.852359 3 C s 264 -0.837688 11 H s
274 0.838044 12 H s 130 -0.825946 5 C s
74 0.780890 3 C py 132 0.750100 5 C py
16 -0.738708 1 C py 45 -0.716729 2 C py
Vector 33 Occ=0.000000D+00 E=-7.742775D-03
MO Center= 3.4D+00, 1.5D-01, -2.0D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.442703 1 C s 101 0.874513 4 C s
102 -0.804725 4 C px 72 -0.605423 3 C s
130 -0.604602 5 C s 159 -0.449998 6 C s
43 -0.427112 2 C s 224 0.333473 8 Na pz
221 0.330411 8 Na pz 73 0.318023 3 C px
Vector 34 Occ=0.000000D+00 E=-1.079605D-03
MO Center= 6.3D+00, 2.7D-01, -4.2D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.694269 1 C s 102 -1.084697 4 C px
209 0.976397 8 Na s 225 -0.950776 8 Na s
72 -0.722996 3 C s 101 0.722962 4 C s
226 -0.718374 8 Na px 130 -0.700371 5 C s
208 0.652972 8 Na s 45 0.545390 2 C py
Vector 35 Occ=0.000000D+00 E= 6.036954D-03
MO Center= 7.4D-01, 4.9D-02, -3.4D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.793709 1 C s 225 1.140536 8 Na s
102 -1.124899 4 C px 72 -1.023374 3 C s
130 -1.019862 5 C s 101 0.932070 4 C s
159 -0.819773 6 C s 43 -0.788537 2 C s
15 0.707240 1 C px 244 0.507113 9 H s
Vector 36 Occ=0.000000D+00 E= 1.795225D-02
MO Center= 3.0D+00, 1.4D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.663396 3 C s 130 -1.655351 5 C s
227 -1.659226 8 Na py 223 1.398202 8 Na py
43 -1.046614 2 C s 159 1.010990 6 C s
73 -1.001541 3 C px 131 0.950022 5 C px
160 0.908350 6 C px 44 -0.895089 2 C px
Vector 37 Occ=0.000000D+00 E= 1.910620D-02
MO Center= 3.2D+00, 1.5D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -1.239049 8 Na px 222 1.172188 8 Na px
228 -1.112920 8 Na pz 14 0.988714 1 C s
224 0.730822 8 Na pz 101 0.719333 4 C s
102 -0.498690 4 C px 72 -0.448619 3 C s
97 0.433952 4 C s 130 -0.399047 5 C s
Vector 38 Occ=0.000000D+00 E= 2.370690D-02
MO Center= 1.0D+00, 5.0D-02, -8.8D-01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.633352 1 C s 102 -2.201681 4 C px
130 -1.582594 5 C s 72 -1.573040 3 C s
224 1.478671 8 Na pz 244 -1.375407 9 H s
45 1.285748 2 C py 161 -1.241376 6 C py
222 -1.238049 8 Na px 209 1.080999 8 Na s
Vector 39 Occ=0.000000D+00 E= 2.992895D-02
MO Center= -7.5D-01, -4.0D-02, 4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.587074 5 C pz 75 -0.580239 3 C pz
162 -0.558343 6 C pz 46 0.553116 2 C pz
131 0.269072 5 C px 44 0.265939 2 C px
71 -0.264254 3 C pz 129 0.265471 5 C pz
42 0.262804 2 C pz 158 -0.262479 6 C pz
Vector 40 Occ=0.000000D+00 E= 3.502423D-02
MO Center= -3.3D-01, -8.1D-02, 1.3D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.730523 6 C s 43 3.592644 2 C s
284 3.238988 13 H s 264 -3.144936 11 H s
274 3.154587 12 H s 254 -3.127202 10 H s
72 2.755413 3 C s 130 -2.759545 5 C s
16 -2.653624 1 C py 44 -2.583280 2 C px
Vector 41 Occ=0.000000D+00 E= 3.656390D-02
MO Center= 7.4D-01, 7.4D-02, -5.2D-01, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 3.399788 9 H s 43 -2.938280 2 C s
159 -2.723409 6 C s 101 2.485010 4 C s
14 -2.306765 1 C s 15 2.203595 1 C px
254 2.050993 10 H s 284 1.888523 13 H s
226 1.507420 8 Na px 222 -1.450235 8 Na px
Vector 42 Occ=0.000000D+00 E= 4.732523D-02
MO Center= -2.0D-01, -6.0D-04, 3.6D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.256480 4 C s 14 7.159287 1 C s
15 5.924826 1 C px 274 -5.222448 12 H s
264 -5.177741 11 H s 244 4.806559 9 H s
159 -4.674967 6 C s 43 -4.651508 2 C s
74 3.938336 3 C py 132 -3.874411 5 C py
Vector 43 Occ=0.000000D+00 E= 5.054530D-02
MO Center= -5.7D-01, -2.7D-02, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.102351 4 C s 104 -1.122977 4 C pz
17 -1.044961 1 C pz 244 0.963395 9 H s
14 -0.889784 1 C s 102 0.822323 4 C px
274 -0.726691 12 H s 72 0.715092 3 C s
264 -0.715099 11 H s 43 -0.679657 2 C s
Vector 44 Occ=0.000000D+00 E= 5.826733D-02
MO Center= -5.9D-01, -2.9D-02, 4.2D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.406922 2 C s 159 -10.436987 6 C s
264 -7.403282 11 H s 274 7.434723 12 H s
131 -7.131859 5 C px 73 6.664202 3 C px
103 -5.904111 4 C py 284 -5.572989 13 H s
254 5.493634 10 H s 44 5.053122 2 C px
Vector 45 Occ=0.000000D+00 E= 6.280126D-02
MO Center= 2.0D+00, 1.1D-01, -1.4D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.066810 1 C s 101 4.378482 4 C s
244 4.302237 9 H s 102 -4.032543 4 C px
15 3.911496 1 C px 254 -3.620201 10 H s
284 -3.501142 13 H s 72 -3.365133 3 C s
130 -3.360866 5 C s 45 2.950409 2 C py
Vector 46 Occ=0.000000D+00 E= 7.928220D-02
MO Center= 3.5D+00, 1.6D-02, -2.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.756424 8 Na py 159 2.659513 6 C s
130 -2.107377 5 C s 43 -1.740163 2 C s
274 1.688935 12 H s 220 -1.605036 8 Na py
132 1.444219 5 C py 227 -1.367922 8 Na py
284 -1.201426 13 H s 131 1.067287 5 C px
Vector 47 Occ=0.000000D+00 E= 7.966397D-02
MO Center= 2.7D-01, 1.2D-01, -8.0D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.503886 10 H s 284 -4.362608 13 H s
244 4.182915 9 H s 264 4.086484 11 H s
274 3.762333 12 H s 14 3.600912 1 C s
72 -3.446663 3 C s 45 3.286221 2 C py
101 -3.260394 4 C s 161 -3.175360 6 C py
Vector 48 Occ=0.000000D+00 E= 8.107722D-02
MO Center= 3.0D+00, 1.4D-01, -1.2D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.640236 9 H s 254 -2.404245 10 H s
284 -2.390228 13 H s 264 2.025102 11 H s
274 1.996018 12 H s 15 1.942273 1 C px
72 -1.899723 3 C s 130 -1.906125 5 C s
14 1.888239 1 C s 224 -1.863820 8 Na pz
Vector 49 Occ=0.000000D+00 E= 9.216337D-02
MO Center= 8.3D-01, 4.2D-02, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.974488 1 C s 102 -6.875552 4 C px
72 -6.711835 3 C s 130 -6.423580 5 C s
45 3.260463 2 C py 73 3.264472 3 C px
104 3.261517 4 C pz 131 3.104245 5 C px
161 -3.035862 6 C py 188 2.263445 7 O s
Vector 50 Occ=0.000000D+00 E= 9.804314D-02
MO Center= -6.6D-01, -4.1D-02, -7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.713088 4 C s 14 3.255620 1 C s
284 -1.953107 13 H s 254 -1.920656 10 H s
208 -1.520626 8 Na s 159 -1.304840 6 C s
244 1.296944 9 H s 161 -1.263628 6 C py
221 -1.189422 8 Na pz 15 1.172327 1 C px
Vector 51 Occ=0.000000D+00 E= 1.055787D-01
MO Center= 2.3D+00, 1.1D-01, -1.7D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.723899 4 C s 14 9.183297 1 C s
159 -5.900006 6 C s 43 -5.785824 2 C s
102 -5.070800 4 C px 130 -4.313559 5 C s
72 -4.204636 3 C s 209 3.961454 8 Na s
15 2.864046 1 C px 188 2.851345 7 O s
Vector 52 Occ=0.000000D+00 E= 1.098785D-01
MO Center= -3.8D-01, -2.1D-02, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.576233 2 C s 159 -2.554843 6 C s
130 -1.799261 5 C s 72 1.748002 3 C s
16 -1.695115 1 C py 45 -1.177555 2 C py
132 1.134564 5 C py 74 1.107015 3 C py
161 -1.109529 6 C py 160 1.012117 6 C px
Vector 53 Occ=0.000000D+00 E= 1.180736D-01
MO Center= 1.3D-01, 6.0D-03, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.732967 1 C s 101 11.046074 4 C s
72 -8.233125 3 C s 130 -8.238324 5 C s
102 -7.879691 4 C px 15 4.915447 1 C px
43 -4.840587 2 C s 159 -4.758869 6 C s
45 4.536505 2 C py 161 -4.337682 6 C py
Vector 54 Occ=0.000000D+00 E= 1.303519D-01
MO Center= -9.5D-01, -2.7D-02, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.343910 6 C s 43 -3.821662 2 C s
160 3.597369 6 C px 44 -3.557480 2 C px
103 3.436243 4 C py 72 3.006397 3 C s
130 -2.725357 5 C s 284 2.041080 13 H s
254 -1.925177 10 H s 131 1.149745 5 C px
Vector 55 Occ=0.000000D+00 E= 1.369902D-01
MO Center= -1.1D+00, -7.1D-02, 4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.985299 4 C s 43 -20.220676 2 C s
159 -20.160698 6 C s 15 9.567063 1 C px
14 9.084675 1 C s 132 -8.022373 5 C py
244 7.983050 9 H s 74 7.311553 3 C py
73 -6.316441 3 C px 131 -5.547768 5 C px
Vector 56 Occ=0.000000D+00 E= 1.465838D-01
MO Center= 9.4D-02, 8.3D-03, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.321170 5 C s 72 9.900034 3 C s
16 -6.748352 1 C py 160 6.415034 6 C px
44 -6.227887 2 C px 132 3.775303 5 C py
162 -3.787487 6 C pz 46 3.746077 2 C pz
74 3.512115 3 C py 264 -2.720901 11 H s
Vector 57 Occ=0.000000D+00 E= 1.477924D-01
MO Center= -1.3D+00, -9.9D-02, 5.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.037574 2 C px 160 -7.442671 6 C px
284 -7.328745 13 H s 254 7.273798 10 H s
130 6.906544 5 C s 16 6.767537 1 C py
72 -6.530144 3 C s 161 -5.735271 6 C py
45 -4.947236 2 C py 264 3.225390 11 H s
Vector 58 Occ=0.000000D+00 E= 1.486900D-01
MO Center= -1.9D+00, -2.4D-02, 6.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.416769 1 C s 244 -5.928741 9 H s
15 -5.752747 1 C px 254 -4.005995 10 H s
284 -3.616696 13 H s 45 3.511431 2 C py
161 -3.223101 6 C py 159 2.512887 6 C s
74 -2.497968 3 C py 132 2.499919 5 C py
Vector 59 Occ=0.000000D+00 E= 1.507007D-01
MO Center= -6.2D-01, -9.3D-02, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.931668 1 C s 101 21.666569 4 C s
130 -17.082874 5 C s 72 -16.926372 3 C s
15 12.025680 1 C px 43 -10.199847 2 C s
102 -10.104415 4 C px 159 -9.214252 6 C s
45 8.318974 2 C py 161 -8.106983 6 C py
Vector 60 Occ=0.000000D+00 E= 1.574637D-01
MO Center= -2.5D-02, -7.9D-02, 1.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.992484 2 C s 159 -47.021422 6 C s
131 -25.558562 5 C px 73 24.891128 3 C px
72 -23.998394 3 C s 130 23.860407 5 C s
103 -18.474538 4 C py 44 17.172816 2 C px
160 -16.571800 6 C px 274 11.368894 12 H s
Vector 61 Occ=0.000000D+00 E= 1.593084D-01
MO Center= 2.4D-01, 1.0D-01, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.106808 1 C s 15 9.462580 1 C px
101 8.710649 4 C s 264 -7.271133 11 H s
274 -6.800390 12 H s 73 6.197294 3 C px
131 5.403503 5 C px 244 5.324769 9 H s
74 4.641135 3 C py 102 -4.150967 4 C px
Vector 62 Occ=0.000000D+00 E= 1.617799D-01
MO Center= -6.2D-01, -4.6D-02, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.513660 1 C pz 102 2.730149 4 C px
101 -2.538091 4 C s 131 -2.476038 5 C px
274 2.267632 12 H s 46 -1.985337 2 C pz
264 1.991745 11 H s 162 -1.950396 6 C pz
73 -1.909115 3 C px 244 -1.583709 9 H s
Vector 63 Occ=0.000000D+00 E= 1.678652D-01
MO Center= -6.1D-01, -3.9D-02, 5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.521026 6 C s 43 4.299371 2 C s
74 -3.331506 3 C py 132 -3.199404 5 C py
103 2.227217 4 C py 126 1.965307 5 C s
68 -1.946996 3 C s 44 1.931626 2 C px
160 -1.598960 6 C px 155 1.558741 6 C s
Vector 64 Occ=0.000000D+00 E= 1.694953D-01
MO Center= -4.5D-01, 1.7D-02, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.579598 4 C pz 75 -4.334446 3 C pz
133 -4.271272 5 C pz 46 3.885758 2 C pz
15 -3.730357 1 C px 162 3.672191 6 C pz
102 3.524527 4 C px 73 -3.392225 3 C px
131 -3.257845 5 C px 17 -3.210585 1 C pz
Vector 65 Occ=0.000000D+00 E= 1.824331D-01
MO Center= -3.3D-01, 3.1D-02, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -10.111046 3 C py 132 -9.428957 5 C py
45 9.280012 2 C py 161 9.028640 6 C py
103 7.415199 4 C py 264 7.064181 11 H s
274 -6.920749 12 H s 159 4.880477 6 C s
254 -4.781689 10 H s 43 -4.708025 2 C s
Vector 66 Occ=0.000000D+00 E= 1.869964D-01
MO Center= -3.0D-01, -4.9D-02, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.662829 1 C s 101 -12.726215 4 C s
130 -11.944623 5 C s 72 -11.749569 3 C s
45 9.489760 2 C py 161 -9.044354 6 C py
132 8.028082 5 C py 159 7.268000 6 C s
74 -7.102196 3 C py 160 6.492678 6 C px
Vector 67 Occ=0.000000D+00 E= 1.932989D-01
MO Center= 9.8D-01, 1.6D-02, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.735621 5 C s 72 -9.269009 3 C s
16 9.083542 1 C py 160 -8.075585 6 C px
44 7.696579 2 C px 131 -4.500864 5 C px
103 -4.211647 4 C py 73 4.093002 3 C px
133 3.369045 5 C pz 75 -3.268231 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.958124D-01
MO Center= -1.7D+00, -6.7D-02, 8.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.435109 4 C s 14 -16.638962 1 C s
44 -12.038867 2 C px 160 -11.477935 6 C px
15 8.736774 1 C px 159 -8.108934 6 C s
244 8.052002 9 H s 254 -7.798438 10 H s
284 -7.705965 13 H s 43 -7.570262 2 C s
Vector 69 Occ=0.000000D+00 E= 2.101951D-01
MO Center= 4.4D-01, 1.0D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 41.313549 1 C s 130 -20.945762 5 C s
72 -20.614464 3 C s 160 9.688221 6 C px
45 8.860622 2 C py 44 8.753938 2 C px
161 -7.904286 6 C py 102 6.570679 4 C px
15 6.462730 1 C px 73 6.195300 3 C px
Vector 70 Occ=0.000000D+00 E= 2.262752D-01
MO Center= -1.2D+00, -6.1D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 72.663321 2 C s 159 -71.840219 6 C s
16 -36.134137 1 C py 103 -21.357345 4 C py
130 -18.921100 5 C s 72 17.396780 3 C s
45 -16.505310 2 C py 161 -15.829862 6 C py
160 14.449963 6 C px 44 -11.958135 2 C px
Vector 71 Occ=0.000000D+00 E= 2.320146D-01
MO Center= -3.0D-01, -1.9D-02, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.236416 1 C s 101 20.902572 4 C s
72 -16.018028 3 C s 130 -14.455325 5 C s
43 -11.739591 2 C s 159 -9.828327 6 C s
15 7.505579 1 C px 102 -7.369661 4 C px
45 5.341172 2 C py 161 -4.414946 6 C py
Vector 72 Occ=0.000000D+00 E= 2.358670D-01
MO Center= -1.3D-01, -3.5D-04, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 68.760530 1 C s 101 46.479649 4 C s
72 -33.163280 3 C s 130 -32.020625 5 C s
43 -24.552050 2 C s 159 -24.445548 6 C s
102 -15.123960 4 C px 15 12.520426 1 C px
45 11.682369 2 C py 161 -10.580267 6 C py
Vector 73 Occ=0.000000D+00 E= 2.434247D-01
MO Center= -6.6D-01, -5.6D-03, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 69.119659 3 C s 130 -68.421501 5 C s
160 42.296374 6 C px 44 -42.020345 2 C px
16 -41.711681 1 C py 43 -35.894839 2 C s
73 -34.362897 3 C px 159 33.927320 6 C s
131 32.669074 5 C px 103 21.180165 4 C py
Vector 74 Occ=0.000000D+00 E= 2.481508D-01
MO Center= 1.3D+00, 3.3D-02, -5.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.932166 4 C s 14 -37.668846 1 C s
130 22.767893 5 C s 159 -21.112667 6 C s
72 19.084795 3 C s 131 -18.014725 5 C px
43 -17.132507 2 C s 73 -16.601467 3 C px
160 -16.032394 6 C px 44 -12.614994 2 C px
Vector 75 Occ=0.000000D+00 E= 2.587620D-01
MO Center= 4.0D-01, 1.8D-02, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.501033 4 C s 159 -34.046423 6 C s
43 -32.053510 2 C s 73 -15.063482 3 C px
131 -15.059109 5 C px 160 -10.510683 6 C px
132 -9.934296 5 C py 44 -9.517848 2 C px
74 8.154933 3 C py 133 7.247177 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.665984D-01
MO Center= 1.3D+00, 5.6D-02, -7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.531603 4 C s 159 -14.086286 6 C s
43 -13.803304 2 C s 14 10.092507 1 C s
102 -8.713585 4 C px 132 -7.151486 5 C py
74 6.892333 3 C py 44 -5.829417 2 C px
160 -4.998983 6 C px 208 4.883818 8 Na s
Vector 77 Occ=0.000000D+00 E= 2.867216D-01
MO Center= 1.8D+00, 8.4D-02, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.498409 1 C s 101 41.685949 4 C s
72 -21.249102 3 C s 43 -21.119053 2 C s
159 -20.935038 6 C s 102 -20.823129 4 C px
130 -19.577059 5 C s 15 14.052061 1 C px
74 8.684221 3 C py 132 -8.462476 5 C py
Vector 78 Occ=0.000000D+00 E= 3.006535D-01
MO Center= 1.4D-01, -3.2D-03, 8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -52.804369 5 C s 72 52.258544 3 C s
16 -43.932633 1 C py 160 34.778009 6 C px
44 -32.847343 2 C px 43 18.290182 2 C s
45 -17.751483 2 C py 159 -17.834107 6 C s
161 -14.571989 6 C py 132 12.801980 5 C py
Vector 79 Occ=0.000000D+00 E= 3.141784D-01
MO Center= 8.9D-01, -2.1D-01, -9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.236121 5 C s 72 -32.223137 3 C s
159 -27.650380 6 C s 131 -25.938362 5 C px
160 -22.989610 6 C px 73 18.901110 3 C px
43 18.397399 2 C s 16 17.436036 1 C py
161 15.298874 6 C py 44 14.698593 2 C px
Vector 80 Occ=0.000000D+00 E= 3.146550D-01
MO Center= -1.1D+00, 1.8D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.509171 1 C s 72 -30.214388 3 C s
101 -26.918746 4 C s 43 21.219589 2 C s
73 19.525508 3 C px 45 18.225033 2 C py
44 16.931171 2 C px 74 -12.093202 3 C py
132 11.898660 5 C py 130 -10.762410 5 C s
Vector 81 Occ=0.000000D+00 E= 3.176526D-01
MO Center= 5.6D-01, 1.1D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.413360 4 C s 43 -13.909190 2 C s
159 -12.378688 6 C s 97 -11.153557 4 C s
15 8.392550 1 C px 14 6.744485 1 C s
73 -6.249571 3 C px 132 -5.828942 5 C py
244 5.563862 9 H s 131 -5.228153 5 C px
Vector 82 Occ=0.000000D+00 E= 3.267302D-01
MO Center= -7.8D-01, -2.5D-02, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.334213 1 C s 130 -11.233877 5 C s
161 -11.252999 6 C py 45 10.689339 2 C py
72 -10.061120 3 C s 15 9.816857 1 C px
254 -7.562752 10 H s 284 -7.512195 13 H s
132 6.903673 5 C py 244 6.853697 9 H s
Vector 83 Occ=0.000000D+00 E= 3.299625D-01
MO Center= -1.0D-01, -5.2D-03, 7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -34.042518 5 C s 72 33.492397 3 C s
44 -25.663915 2 C px 160 25.423293 6 C px
16 -22.717198 1 C py 43 -19.100298 2 C s
159 18.220158 6 C s 73 -17.930136 3 C px
131 17.594228 5 C px 103 10.750739 4 C py
Vector 84 Occ=0.000000D+00 E= 3.329017D-01
MO Center= 5.7D-01, 9.6D-03, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.909088 1 C s 101 26.566236 4 C s
15 12.540913 1 C px 159 -12.224244 6 C s
43 -11.510906 2 C s 72 -11.475327 3 C s
130 -10.544166 5 C s 102 -7.036086 4 C px
244 6.401174 9 H s 74 5.892341 3 C py
Vector 85 Occ=0.000000D+00 E= 3.422936D-01
MO Center= 8.5D-02, 3.9D-02, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.589388 6 C s 43 42.733130 2 C s
72 -23.534944 3 C s 130 23.623201 5 C s
131 -23.447889 5 C px 73 22.481140 3 C px
103 -21.528448 4 C py 44 17.895713 2 C px
160 -17.311460 6 C px 264 -8.389695 11 H s
Vector 86 Occ=0.000000D+00 E= 3.577466D-01
MO Center= 2.0D+00, 9.4D-02, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.326179 1 C s 101 11.094586 4 C s
43 -6.390192 2 C s 130 -5.761201 5 C s
159 -5.115506 6 C s 72 -5.059955 3 C s
189 3.983634 7 O px 191 -3.555257 7 O pz
97 3.343776 4 C s 102 -2.775024 4 C px
Vector 87 Occ=0.000000D+00 E= 3.764961D-01
MO Center= -2.5D-01, -1.1D-03, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.283591 1 C s 101 29.304534 4 C s
72 -24.101093 3 C s 130 -24.067824 5 C s
15 21.427740 1 C px 43 -12.742246 2 C s
159 -12.471824 6 C s 45 10.832129 2 C py
161 -10.304212 6 C py 244 10.050946 9 H s
Vector 88 Occ=0.000000D+00 E= 3.850959D-01
MO Center= -8.6D-01, -3.9D-02, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.698282 6 C s 43 23.115575 2 C s
131 -18.066651 5 C px 72 -16.985835 3 C s
73 16.798072 3 C px 130 16.858160 5 C s
103 -15.684163 4 C py 44 12.081913 2 C px
160 -11.785302 6 C px 74 11.108894 3 C py
Vector 89 Occ=0.000000D+00 E= 3.876549D-01
MO Center= 2.3D+00, 9.7D-02, -1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.422016 4 C s 43 -12.944832 2 C s
159 -12.319591 6 C s 188 -5.922921 7 O s
208 -5.644621 8 Na s 44 -5.372803 2 C px
73 -5.240036 3 C px 160 -4.931765 6 C px
102 -4.599542 4 C px 131 -4.495479 5 C px
Vector 90 Occ=0.000000D+00 E= 4.128639D-01
MO Center= 6.2D-01, 2.3D-02, 8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.315296 4 C s 14 11.162583 1 C s
188 -6.676560 7 O s 159 -6.030254 6 C s
43 -5.156327 2 C s 161 -4.840615 6 C py
45 4.228176 2 C py 72 -3.586339 3 C s
284 -3.551306 13 H s 10 3.517130 1 C s
Vector 91 Occ=0.000000D+00 E= 4.180974D-01
MO Center= -3.3D-01, -4.5D-03, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.878786 2 C s 159 -10.292900 6 C s
45 -8.523170 2 C py 161 -8.234628 6 C py
126 4.800353 5 C s 68 -4.679785 3 C s
254 4.421181 10 H s 103 -4.284812 4 C py
284 -4.145289 13 H s 72 3.322506 3 C s
Vector 92 Occ=0.000000D+00 E= 4.483207D-01
MO Center= -7.9D-01, -3.7D-02, 4.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.425991 4 C s 14 20.908245 1 C s
159 -11.651920 6 C s 43 -11.465268 2 C s
72 -8.794707 3 C s 102 -8.275302 4 C px
130 -8.276277 5 C s 15 7.913070 1 C px
10 6.778842 1 C s 161 -6.212323 6 C py
Vector 93 Occ=0.000000D+00 E= 4.511107D-01
MO Center= 1.7D+00, 7.1D-02, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.061473 5 C s 72 28.777000 3 C s
16 -17.299591 1 C py 160 16.576817 6 C px
44 -15.926615 2 C px 73 -15.379080 3 C px
131 15.174787 5 C px 43 -11.251605 2 C s
159 11.028860 6 C s 45 -9.239907 2 C py
Vector 94 Occ=0.000000D+00 E= 4.550040D-01
MO Center= -6.2D-01, -2.2D-02, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.361339 1 C s 101 18.354705 4 C s
102 -11.927014 4 C px 72 -8.137075 3 C s
159 -7.680441 6 C s 15 7.179904 1 C px
43 -7.176014 2 C s 130 -6.931561 5 C s
188 5.724173 7 O s 45 5.468957 2 C py
Vector 95 Occ=0.000000D+00 E= 4.707954D-01
MO Center= 1.6D+00, 8.0D-02, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.646843 4 C s 14 20.639193 1 C s
102 -13.589222 4 C px 43 -11.088427 2 C s
159 -10.831162 6 C s 130 -9.319511 5 C s
72 -8.723021 3 C s 161 -5.262936 6 C py
104 5.158343 4 C pz 45 5.126710 2 C py
Vector 96 Occ=0.000000D+00 E= 4.859053D-01
MO Center= -7.1D-01, -3.7D-02, 4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.238690 3 C s 130 -11.271407 5 C s
16 -7.593881 1 C py 43 6.426829 2 C s
159 -6.330229 6 C s 160 5.732262 6 C px
44 -5.288195 2 C px 155 5.177645 6 C s
39 -5.150806 2 C s 68 -4.998920 3 C s
Vector 97 Occ=0.000000D+00 E= 5.161618D-01
MO Center= -7.0D-01, -4.0D-02, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.925624 1 C s 97 8.709497 4 C s
130 -7.061821 5 C s 72 -7.025963 3 C s
188 -6.360605 7 O s 10 -4.822398 1 C s
244 -3.941736 9 H s 243 -3.686653 9 H s
45 3.664193 2 C py 189 3.445503 7 O px
center of mass
--------------
x = 0.54991012 y = 0.02459757 z = -0.15218237
moments of inertia (a.u.)
------------------
688.087508303009 -53.679147726750 718.219716411283
-53.679147726750 1828.912108386867 34.868104193675
718.219716411283 34.868104193675 1771.714717557832
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.337019 -9.719746 -9.719746 22.776511
1 0 1 0 0.139670 -0.422727 -0.422727 0.985124
1 0 0 1 -2.421561 0.797581 0.797581 -4.016723
2 2 0 0 -11.502170 -385.986898 -385.986898 760.471626
2 1 1 0 0.952451 -12.905503 -12.905503 26.763456
2 1 0 1 -16.398190 175.549644 175.549644 -367.497478
2 0 2 0 -33.978198 -112.071269 -112.071269 190.164340
2 0 1 1 -0.739026 8.611236 8.611236 -17.961498
2 0 0 2 -27.762448 -107.866862 -107.866862 187.971276
Line search:
step= 1.00 grad=-7.6D-05 hess= 1.5D-05 energy= -469.302742 mode=downhill
new step= 2.49 predicted energy= -469.302776
--------
Step 26
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.18370650 -0.10972619 0.94842734
2 C 6.0000 -1.56514202 1.11834753 0.73241284
3 C 6.0000 -0.25778295 1.18935873 0.26924283
4 C 6.0000 0.49842708 0.02461311 0.00225716
5 C 6.0000 -0.13477615 -1.21048495 0.27829873
6 C 6.0000 -1.44203813 -1.27056923 0.73947710
7 O 8.0000 1.70916900 0.08764361 -0.50092252
8 Na 11.0000 3.24686585 0.16354587 -1.74764462
9 H 1.0000 -3.20486829 -0.16062332 1.30006689
10 H 1.0000 -2.11245391 2.03627307 0.91084250
11 H 1.0000 0.21351707 2.15065589 0.10547378
12 H 1.0000 0.43589537 -2.11785616 0.12173020
13 H 1.0000 -1.89328209 -2.23814311 0.92323659
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 335.3949940170
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
23.2768369304 1.1710513497 -3.8728516563
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.61756E-07
Largest S eigenvalue : 7.22322E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.62D-07 7.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 26951.3
Time prior to 1st pass: 26951.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3023484114 -8.05D+02 5.50D-04 2.43D-03 27015.8
d= 0,ls=0.0,diis 2 -469.3027620215 -4.14D-04 6.75D-05 4.90D-05 27080.3
d= 0,ls=0.0,diis 3 -469.3027634063 -1.38D-06 3.37D-05 6.02D-05 27144.7
d= 0,ls=0.0,diis 4 -469.3027699770 -6.57D-06 9.33D-06 8.69D-06 27209.0
d= 0,ls=0.0,diis 5 -469.3027711680 -1.19D-06 2.85D-06 6.94D-07 27273.4
d= 0,ls=0.0,diis 6 -469.3027712363 -6.83D-08 9.76D-07 1.74D-07 27337.8
Total DFT energy = -469.302771236253
One electron energy = -1311.503942800966
Coulomb energy = 564.431753413211
Exchange-Corr. energy = -57.625575865529
Nuclear repulsion energy = 335.394994017031
Numeric. integr. density = 59.999959192138
Total iterative time = 386.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246172D+00
MO Center= 3.3D+00, 1.6D-01, -1.8D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658500 8 Na s 207 0.455511 8 Na s
205 -0.276323 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183099D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.521679 8 Na pz 212 0.389554 8 Na pz
213 0.360505 8 Na px 210 0.268960 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.182933D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633597 8 Na py 211 0.473007 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181087D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.517660 8 Na px 210 0.387756 8 Na px
215 -0.357941 8 Na pz 212 -0.268259 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.373218D-01
MO Center= 1.3D+00, 6.9D-02, -3.6D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474340 7 O s 184 0.373012 7 O s
93 0.198289 4 C s 176 -0.163832 7 O s
Vector 14 Occ=2.000000D+00 E=-7.969418D-01
MO Center= -1.0D+00, -5.4D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234859 2 C s 151 0.235129 6 C s
6 0.233237 1 C s 64 0.180029 3 C s
122 0.180506 5 C s
Vector 15 Occ=2.000000D+00 E=-6.999973D-01
MO Center= -8.6D-01, -4.5D-02, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255228 2 C s 151 -0.254443 6 C s
122 -0.247164 5 C s 64 0.245730 3 C s
Vector 16 Occ=2.000000D+00 E=-6.750759D-01
MO Center= -8.2D-01, -3.9D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289689 1 C s 93 -0.228866 4 C s
64 -0.191652 3 C s 122 -0.189467 5 C s
180 0.163972 7 O s
Vector 17 Occ=2.000000D+00 E=-5.611354D-01
MO Center= -7.5D-01, -4.2D-02, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.207252 6 C s 35 0.206094 2 C s
64 -0.203366 3 C s 122 0.203319 5 C s
Vector 18 Occ=2.000000D+00 E=-5.409476D-01
MO Center= -8.0D-01, -3.7D-02, 4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.241131 4 C s 6 0.218417 1 C s
Vector 19 Occ=2.000000D+00 E=-4.671025D-01
MO Center= -1.0D+00, -5.3D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152222 1 C px
Vector 20 Occ=2.000000D+00 E=-4.163326D-01
MO Center= -2.9D-01, -1.2D-03, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.169401 7 O px 93 0.161173 4 C s
Vector 21 Occ=2.000000D+00 E=-4.148616D-01
MO Center= -6.9D-01, -4.8D-02, 4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184732 4 C py 8 0.169019 1 C py
152 0.162107 6 C px 36 -0.151102 2 C px
Vector 22 Occ=2.000000D+00 E=-3.802071D-01
MO Center= -7.1D-02, -1.4D-03, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.201453 7 O px 94 0.192846 4 C px
185 -0.180296 7 O px
Vector 23 Occ=2.000000D+00 E=-3.754845D-01
MO Center= -9.0D-01, -5.0D-02, 5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154941 6 C py
Vector 24 Occ=2.000000D+00 E=-3.464041D-01
MO Center= 2.0D-01, 1.0D-02, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.203270 4 C pz 183 0.178810 7 O pz
187 0.159288 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.190505D-01
MO Center= -1.2D+00, -5.3D-02, 5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.172716 1 C px 152 -0.156682 6 C px
36 -0.155145 2 C px
Vector 26 Occ=2.000000D+00 E=-3.074306D-01
MO Center= -6.7D-01, -3.4D-02, 4.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180286 1 C py 37 -0.153170 2 C py
Vector 27 Occ=2.000000D+00 E=-2.794100D-01
MO Center= -3.8D-01, -2.0D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.222018 7 O pz 187 0.207674 7 O pz
9 -0.180422 1 C pz 179 0.153606 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.146702D-01
MO Center= 1.3D+00, 6.4D-02, -3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.380233 7 O py 182 0.369514 7 O py
99 -0.260468 4 C py 178 0.259178 7 O py
190 0.150287 7 O py
Vector 29 Occ=2.000000D+00 E=-2.108292D-01
MO Center= -8.0D-01, -4.2D-02, 4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187778 3 C pz 125 -0.188613 5 C pz
38 0.186628 2 C pz 154 -0.186433 6 C pz
42 0.156069 2 C pz 158 -0.155946 6 C pz
71 0.153389 3 C pz 129 -0.153907 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.607071D-01
MO Center= -1.4D-01, -4.6D-03, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.216884 7 O pz 187 0.217192 7 O pz
101 0.196927 4 C s 9 0.192567 1 C pz
13 0.185175 1 C pz 14 0.176893 1 C s
67 -0.153228 3 C pz 125 -0.152192 5 C pz
179 0.150300 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.711095D-02
MO Center= 4.0D+00, 2.0D-01, -2.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.045082 8 Na s 209 0.353952 8 Na s
14 -0.245185 1 C s 101 -0.236955 4 C s
207 -0.207048 8 Na s
Vector 32 Occ=0.000000D+00 E=-9.013580D-03
MO Center= 3.7D+00, 1.8D-01, -2.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.278186 6 C s 43 1.267282 2 C s
264 -0.834754 11 H s 274 0.834347 12 H s
72 0.810842 3 C s 130 -0.802075 5 C s
74 0.779314 3 C py 132 0.749720 5 C py
16 -0.725161 1 C py 45 -0.705866 2 C py
Vector 33 Occ=0.000000D+00 E=-7.817723D-03
MO Center= 3.5D+00, 1.7D-01, -1.9D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.293506 1 C s 101 0.830194 4 C s
102 -0.760379 4 C px 130 -0.527764 5 C s
72 -0.521173 3 C s 159 -0.428152 6 C s
43 -0.425442 2 C s 224 0.347609 8 Na pz
221 0.341811 8 Na pz 131 0.291089 5 C px
Vector 34 Occ=0.000000D+00 E=-1.017534D-03
MO Center= 6.5D+00, 3.2D-01, -4.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.760138 1 C s 102 -1.106823 4 C px
209 0.976450 8 Na s 225 -0.953151 8 Na s
101 0.784957 4 C s 226 -0.741264 8 Na px
130 -0.733364 5 C s 72 -0.720727 3 C s
208 0.650019 8 Na s 161 -0.567865 6 C py
Vector 35 Occ=0.000000D+00 E= 6.092365D-03
MO Center= 7.0D-01, 3.6D-02, -8.3D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.743354 1 C s 225 1.137763 8 Na s
102 -1.091750 4 C px 72 -0.985162 3 C s
130 -0.989969 5 C s 101 0.935674 4 C s
43 -0.821019 2 C s 159 -0.816708 6 C s
15 0.704958 1 C px 244 0.508894 9 H s
Vector 36 Occ=0.000000D+00 E= 1.811759D-02
MO Center= 3.1D+00, 1.6D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.663298 8 Na py 72 1.639963 3 C s
130 -1.633065 5 C s 223 1.410071 8 Na py
43 -1.047742 2 C s 159 1.047523 6 C s
73 -1.014590 3 C px 131 0.973571 5 C px
160 0.931534 6 C px 44 -0.901346 2 C px
Vector 37 Occ=0.000000D+00 E= 1.922772D-02
MO Center= 3.3D+00, 1.7D-01, -1.6D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.196904 8 Na pz 226 -1.166129 8 Na px
222 1.091307 8 Na px 14 0.824132 1 C s
224 0.819726 8 Na pz 101 0.670221 4 C s
102 -0.463487 4 C px 97 0.394349 4 C s
72 -0.342567 3 C s 130 -0.339441 5 C s
Vector 38 Occ=0.000000D+00 E= 2.374383D-02
MO Center= 9.7D-01, 4.8D-02, -8.0D-01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.460623 1 C s 102 -2.120183 4 C px
72 -1.473263 3 C s 130 -1.477492 5 C s
244 -1.425616 9 H s 224 1.384524 8 Na pz
222 -1.319705 8 Na px 45 1.231480 2 C py
161 -1.205271 6 C py 209 1.088423 8 Na s
Vector 39 Occ=0.000000D+00 E= 3.026427D-02
MO Center= -7.6D-01, -4.2D-02, 4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.586005 3 C pz 133 0.586844 5 C pz
46 0.564792 2 C pz 162 -0.566201 6 C pz
71 -0.265398 3 C pz 129 0.265500 5 C pz
42 0.262820 2 C pz 158 -0.263530 6 C pz
131 0.261393 5 C px 73 -0.255559 3 C px
Vector 40 Occ=0.000000D+00 E= 3.511077D-02
MO Center= -3.3D-01, -1.9D-02, 1.4D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.691840 6 C s 43 3.669357 2 C s
254 -3.170152 10 H s 264 -3.166759 11 H s
274 3.170393 12 H s 284 3.174157 13 H s
72 2.703013 3 C s 130 -2.706709 5 C s
16 -2.666092 1 C py 44 -2.580124 2 C px
Vector 41 Occ=0.000000D+00 E= 3.661576D-02
MO Center= 8.6D-01, 4.5D-02, -5.6D-01, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 3.327475 9 H s 14 -2.680589 1 C s
159 -2.662563 6 C s 43 -2.646913 2 C s
101 2.122460 4 C s 15 2.070967 1 C px
254 2.007470 10 H s 284 2.004697 13 H s
226 1.552563 8 Na px 222 -1.516452 8 Na px
Vector 42 Occ=0.000000D+00 E= 4.741739D-02
MO Center= -2.3D-01, -9.9D-03, 3.7D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.319293 4 C s 14 7.266382 1 C s
15 5.965234 1 C px 264 -5.188661 11 H s
274 -5.192237 12 H s 43 -4.822539 2 C s
244 4.837772 9 H s 159 -4.777038 6 C s
74 3.989523 3 C py 132 -3.853262 5 C py
Vector 43 Occ=0.000000D+00 E= 5.077279D-02
MO Center= -5.7D-01, -2.7D-02, 2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.549075 4 C s 17 -1.149152 1 C pz
244 1.141291 9 H s 104 -0.946288 4 C pz
274 -0.901910 12 H s 264 -0.887511 11 H s
15 0.862789 1 C px 43 -0.828299 2 C s
159 -0.803905 6 C s 132 -0.733437 5 C py
Vector 44 Occ=0.000000D+00 E= 5.836025D-02
MO Center= -6.0D-01, -3.6D-02, 4.2D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.442533 6 C s 43 10.359252 2 C s
264 -7.402398 11 H s 274 7.401677 12 H s
131 -7.154317 5 C px 73 6.662225 3 C px
103 -5.998663 4 C py 254 5.516599 10 H s
284 -5.542498 13 H s 44 5.053640 2 C px
Vector 45 Occ=0.000000D+00 E= 6.267650D-02
MO Center= 2.1D+00, 1.1D-01, -1.3D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.700110 1 C s 101 4.834559 4 C s
102 -4.353105 4 C px 244 4.315281 9 H s
15 4.043248 1 C px 130 -3.637083 5 C s
254 -3.599184 10 H s 72 -3.552520 3 C s
284 -3.568025 13 H s 161 -3.143069 6 C py
Vector 46 Occ=0.000000D+00 E= 7.943385D-02
MO Center= 3.6D+00, 1.8D-01, -2.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.800670 8 Na py 43 -2.307576 2 C s
159 2.302003 6 C s 72 1.649640 3 C s
130 -1.640588 5 C s 220 -1.648340 8 Na py
227 -1.388776 8 Na py 73 -1.156982 3 C px
131 1.061884 5 C px 132 0.961425 5 C py
Vector 47 Occ=0.000000D+00 E= 8.006250D-02
MO Center= 3.0D-01, 1.5D-02, -8.6D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.487357 10 H s 284 4.467938 13 H s
244 -4.208410 9 H s 14 -4.029465 1 C s
264 -3.927645 11 H s 274 -3.901446 12 H s
72 3.377993 3 C s 130 3.389453 5 C s
45 -3.330689 2 C py 161 3.323693 6 C py
Vector 48 Occ=0.000000D+00 E= 8.127056D-02
MO Center= 2.9D+00, 1.5D-01, -1.0D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.833015 9 H s 254 -2.656060 10 H s
284 -2.645446 13 H s 264 2.274495 11 H s
274 2.261960 12 H s 14 2.128377 1 C s
72 -2.090033 3 C s 130 -2.092334 5 C s
15 2.056219 1 C px 101 -1.938626 4 C s
Vector 49 Occ=0.000000D+00 E= 9.251768D-02
MO Center= 8.3D-01, 4.6D-02, 1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.114820 1 C s 102 -6.712922 4 C px
72 -6.110964 3 C s 130 -6.126090 5 C s
104 3.204443 4 C pz 73 3.105199 3 C px
131 3.118831 5 C px 45 2.877651 2 C py
161 -2.799714 6 C py 188 2.301566 7 O s
Vector 50 Occ=0.000000D+00 E= 9.793883D-02
MO Center= -9.0D-01, -4.9D-02, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.025944 4 C s 254 -1.666088 10 H s
284 -1.672103 13 H s 14 1.406428 1 C s
208 -1.397182 8 Na s 221 -1.084958 8 Na pz
244 1.077720 9 H s 219 1.010752 8 Na px
131 -0.851176 5 C px 73 -0.805116 3 C px
Vector 51 Occ=0.000000D+00 E= 1.056147D-01
MO Center= 2.5D+00, 1.3D-01, -1.7D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.799098 4 C s 14 10.947471 1 C s
43 -6.374941 2 C s 159 -6.313413 6 C s
102 -5.709211 4 C px 130 -4.915573 5 C s
72 -4.882615 3 C s 209 3.983054 8 Na s
15 3.289181 1 C px 188 2.960188 7 O s
Vector 52 Occ=0.000000D+00 E= 1.102257D-01
MO Center= -3.9D-01, -2.3D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.941078 2 C s 159 -2.951902 6 C s
16 -1.203754 1 C py 103 -1.103126 4 C py
45 -1.070857 2 C py 75 -1.057959 3 C pz
133 1.057975 5 C pz 74 1.038500 3 C py
161 -1.023958 6 C py 132 1.007824 5 C py
Vector 53 Occ=0.000000D+00 E= 1.184847D-01
MO Center= 1.6D-01, 8.8D-03, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.647652 1 C s 101 9.841362 4 C s
130 -7.672568 5 C s 72 -7.633899 3 C s
102 -7.341365 4 C px 15 4.454133 1 C px
43 -4.358750 2 C s 159 -4.304907 6 C s
45 4.240765 2 C py 161 -4.156701 6 C py
Vector 54 Occ=0.000000D+00 E= 1.304145D-01
MO Center= -9.1D-01, -5.9D-02, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.855383 2 C s 44 3.642483 2 C px
159 -3.602912 6 C s 160 -3.561312 6 C px
103 -3.350838 4 C py 130 2.982720 5 C s
72 -2.868369 3 C s 254 1.901688 10 H s
284 -1.875120 13 H s 73 1.030227 3 C px
Vector 55 Occ=0.000000D+00 E= 1.369160D-01
MO Center= -1.0D+00, -4.1D-02, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.155607 4 C s 43 -20.307671 2 C s
159 -20.377604 6 C s 15 9.532601 1 C px
14 9.439284 1 C s 132 -7.934123 5 C py
244 7.907315 9 H s 74 7.338697 3 C py
73 -6.243435 3 C px 131 -5.510258 5 C px
Vector 56 Occ=0.000000D+00 E= 1.467456D-01
MO Center= 9.4D-02, -1.4D-03, -3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.171825 3 C s 130 -9.053662 5 C s
16 -6.253588 1 C py 160 5.993932 6 C px
44 -5.897015 2 C px 46 3.722212 2 C pz
162 -3.688907 6 C pz 132 3.588977 5 C py
74 3.311501 3 C py 73 -2.709761 3 C px
Vector 57 Occ=0.000000D+00 E= 1.478730D-01
MO Center= -1.2D+00, -1.3D-02, 5.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.073087 2 C px 160 -7.593175 6 C px
254 7.235752 10 H s 284 -7.101655 13 H s
16 7.013691 1 C py 130 6.848744 5 C s
72 -6.663423 3 C s 161 -5.354077 6 C py
45 -4.736846 2 C py 264 3.301359 11 H s
Vector 58 Occ=0.000000D+00 E= 1.485494D-01
MO Center= -1.9D+00, -1.3D-01, 6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.378547 1 C s 244 -6.029020 9 H s
15 -5.812551 1 C px 284 -3.866727 13 H s
254 -3.729678 10 H s 161 -3.394903 6 C py
45 3.358675 2 C py 74 -2.609384 3 C py
159 2.554037 6 C s 132 2.457519 5 C py
Vector 59 Occ=0.000000D+00 E= 1.499539D-01
MO Center= -6.3D-01, -4.3D-02, -1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.540246 1 C s 101 22.538134 4 C s
72 -17.549019 3 C s 130 -17.314436 5 C s
15 12.370132 1 C px 102 -10.644754 4 C px
159 -10.605607 6 C s 43 -10.129274 2 C s
45 8.538726 2 C py 161 -8.532552 6 C py
Vector 60 Occ=0.000000D+00 E= 1.575048D-01
MO Center= -7.4D-02, -7.4D-02, 1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.068181 2 C s 159 -46.947664 6 C s
131 -25.621425 5 C px 73 24.880729 3 C px
130 23.294501 5 C s 72 -22.929366 3 C s
103 -18.928239 4 C py 44 17.020337 2 C px
160 -16.584493 6 C px 274 11.334955 12 H s
Vector 61 Occ=0.000000D+00 E= 1.595935D-01
MO Center= 1.3D-01, 8.0D-02, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.768936 1 C s 15 9.479816 1 C px
101 8.331635 4 C s 264 -7.059185 11 H s
274 -6.571732 12 H s 73 5.936598 3 C px
131 5.328486 5 C px 244 5.260672 9 H s
74 4.594110 3 C py 102 -4.001484 4 C px
Vector 62 Occ=0.000000D+00 E= 1.615020D-01
MO Center= -5.2D-01, -2.7D-02, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.717146 1 C pz 102 3.175364 4 C px
101 -3.099527 4 C s 131 -3.080929 5 C px
73 -2.855734 3 C px 274 2.830033 12 H s
264 2.799542 11 H s 15 -2.395107 1 C px
244 -2.157506 9 H s 46 -1.843119 2 C pz
Vector 63 Occ=0.000000D+00 E= 1.681232D-01
MO Center= -6.2D-01, -4.0D-02, 5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.282817 6 C s 43 4.258389 2 C s
74 -3.246342 3 C py 132 -3.143098 5 C py
103 2.272632 4 C py 68 -1.978441 3 C s
126 1.979679 5 C s 44 1.768393 2 C px
155 1.554451 6 C s 39 -1.546064 2 C s
Vector 64 Occ=0.000000D+00 E= 1.696922D-01
MO Center= -4.9D-01, -2.6D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.626777 4 C pz 75 -4.446495 3 C pz
133 -4.405115 5 C pz 46 3.918910 2 C pz
162 3.877841 6 C pz 15 -3.421256 1 C px
17 -3.412858 1 C pz 102 3.368311 4 C px
131 -3.095590 5 C px 73 -2.995763 3 C px
Vector 65 Occ=0.000000D+00 E= 1.825487D-01
MO Center= -3.4D-01, -3.5D-02, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 9.981313 3 C py 132 9.634417 5 C py
161 -9.229638 6 C py 45 -8.945298 2 C py
103 -7.579268 4 C py 274 7.091137 12 H s
264 -7.027822 11 H s 159 -4.845096 6 C s
43 4.801580 2 C s 284 -4.800716 13 H s
Vector 66 Occ=0.000000D+00 E= 1.871464D-01
MO Center= -3.2D-01, 4.0D-03, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.655996 1 C s 101 -13.705883 4 C s
130 -11.734303 5 C s 72 -11.605988 3 C s
45 9.502965 2 C py 161 -8.790912 6 C py
132 7.856327 5 C py 74 -7.485217 3 C py
43 7.284523 2 C s 159 7.268411 6 C s
Vector 67 Occ=0.000000D+00 E= 1.932899D-01
MO Center= 1.1D+00, 5.4D-02, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.488162 3 C s 130 7.478203 5 C s
16 7.372098 1 C py 44 6.680707 2 C px
160 -6.614247 6 C px 103 -4.140337 4 C py
131 -3.838125 5 C px 73 3.552194 3 C px
159 -3.317346 6 C s 43 3.228566 2 C s
Vector 68 Occ=0.000000D+00 E= 1.959373D-01
MO Center= -1.7D+00, -8.2D-02, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.286113 4 C s 14 -15.590793 1 C s
44 -11.719085 2 C px 160 -11.351031 6 C px
15 8.832137 1 C px 244 8.150620 9 H s
254 -7.917309 10 H s 284 -7.877726 13 H s
43 -7.795653 2 C s 159 -7.709888 6 C s
Vector 69 Occ=0.000000D+00 E= 2.117858D-01
MO Center= 3.5D-01, 1.6D-02, 4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.626705 1 C s 130 -23.184552 5 C s
72 -22.881167 3 C s 160 10.137195 6 C px
45 9.637687 2 C py 44 9.019323 2 C px
161 -8.681981 6 C py 15 7.407854 1 C px
73 6.751762 3 C px 131 6.453979 5 C px
Vector 70 Occ=0.000000D+00 E= 2.263787D-01
MO Center= -1.2D+00, -6.2D-02, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 72.309365 2 C s 159 -72.569184 6 C s
16 -36.270455 1 C py 103 -21.077913 4 C py
72 17.907059 3 C s 130 -17.841612 5 C s
45 -16.922804 2 C py 161 -15.546602 6 C py
160 14.035122 6 C px 44 -12.523856 2 C px
Vector 71 Occ=0.000000D+00 E= 2.323049D-01
MO Center= -4.6D-01, -2.1D-02, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.779896 1 C s 101 10.267922 4 C s
72 -8.621740 3 C s 130 -8.079588 5 C s
43 -5.620148 2 C s 159 -5.091970 6 C s
15 4.923010 1 C px 102 -4.247539 4 C px
46 -4.059196 2 C pz 162 -3.913942 6 C pz
Vector 72 Occ=0.000000D+00 E= 2.379285D-01
MO Center= 2.5D-01, 1.5D-02, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 74.135549 1 C s 101 50.915378 4 C s
72 -35.365180 3 C s 130 -34.089181 5 C s
159 -27.763896 6 C s 43 -27.511647 2 C s
102 -17.547250 4 C px 15 13.747185 1 C px
45 12.185714 2 C py 161 -11.450577 6 C py
Vector 73 Occ=0.000000D+00 E= 2.425758D-01
MO Center= -6.9D-01, -3.2D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -68.393706 5 C s 72 67.911349 3 C s
160 43.465144 6 C px 16 -42.501963 1 C py
44 -42.268991 2 C px 43 -35.707583 2 C s
159 34.912347 6 C s 73 -34.672324 3 C px
131 34.016239 5 C px 103 22.628075 4 C py
Vector 74 Occ=0.000000D+00 E= 2.487498D-01
MO Center= 1.3D+00, 6.6D-02, -5.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.817699 4 C s 14 -33.019931 1 C s
43 -21.328114 2 C s 159 -20.901853 6 C s
130 18.708631 5 C s 72 18.324366 3 C s
73 -17.708171 3 C px 131 -16.681241 5 C px
160 -14.594684 6 C px 44 -13.449320 2 C px
Vector 75 Occ=0.000000D+00 E= 2.587974D-01
MO Center= 5.8D-01, 2.1D-02, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.392971 4 C s 159 -33.436600 6 C s
43 -33.001366 2 C s 73 -14.734210 3 C px
131 -14.125795 5 C px 160 -10.687372 6 C px
132 -10.103708 5 C py 44 -9.832203 2 C px
74 8.589188 3 C py 133 7.454801 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.651525D-01
MO Center= 1.0D+00, 5.1D-02, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.639228 4 C s 43 -11.200149 2 C s
159 -11.158343 6 C s 14 10.492030 1 C s
102 -8.891474 4 C px 132 -6.476365 5 C py
74 6.300730 3 C py 160 -4.845041 6 C px
44 -4.747344 2 C px 208 4.590971 8 Na s
Vector 77 Occ=0.000000D+00 E= 2.866940D-01
MO Center= 1.9D+00, 9.6D-02, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.342704 1 C s 101 36.609559 4 C s
130 -21.781629 5 C s 72 -21.181352 3 C s
102 -21.016625 4 C px 43 -18.934637 2 C s
159 -18.792681 6 C s 15 14.051169 1 C px
131 9.361058 5 C px 161 -8.757471 6 C py
Vector 78 Occ=0.000000D+00 E= 3.022093D-01
MO Center= -1.1D-01, -1.4D-02, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.171141 3 C s 130 -48.349413 5 C s
16 -42.939530 1 C py 160 33.181037 6 C px
44 -31.625052 2 C px 43 21.051304 2 C s
159 -21.127128 6 C s 45 -16.649358 2 C py
161 -13.671338 6 C py 132 12.871045 5 C py
Vector 79 Occ=0.000000D+00 E= 3.141296D-01
MO Center= -1.3D+00, -7.8D-02, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.748284 1 C s 101 -27.487633 4 C s
130 -21.756511 5 C s 72 -20.767470 3 C s
159 16.495068 6 C s 43 15.368394 2 C s
45 15.136380 2 C py 160 14.158364 6 C px
161 -14.185645 6 C py 73 13.837118 3 C px
Vector 80 Occ=0.000000D+00 E= 3.156922D-01
MO Center= 1.3D+00, 8.9D-02, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.151522 3 C s 130 -44.793410 5 C s
73 -25.495661 3 C px 160 25.337965 6 C px
16 -25.034394 1 C py 131 24.739342 5 C px
44 -23.825674 2 C px 159 20.793567 6 C s
43 -20.003141 2 C s 45 -17.575468 2 C py
Vector 81 Occ=0.000000D+00 E= 3.204141D-01
MO Center= 1.1D-01, 3.9D-03, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.305652 4 C s 43 -17.024504 2 C s
159 -15.507402 6 C s 15 10.552449 1 C px
97 -10.482248 4 C s 73 -7.790242 3 C px
132 -7.225299 5 C py 44 -7.096136 2 C px
74 6.810223 3 C py 244 6.835121 9 H s
Vector 82 Occ=0.000000D+00 E= 3.267112D-01
MO Center= -7.7D-01, -7.1D-02, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.546040 1 C s 72 -11.501272 3 C s
161 -11.190838 6 C py 45 11.109661 2 C py
130 -9.760277 5 C s 15 9.546252 1 C px
284 -7.624295 13 H s 254 -7.407624 10 H s
74 -7.189944 3 C py 132 7.070508 5 C py
Vector 83 Occ=0.000000D+00 E= 3.296081D-01
MO Center= -1.4D-01, 3.0D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.124304 5 C s 72 28.610113 3 C s
44 -23.450130 2 C px 160 22.990058 6 C px
16 -20.311959 1 C py 43 -17.489905 2 C s
159 17.068570 6 C s 73 -16.016555 3 C px
131 15.753319 5 C px 103 10.647255 4 C py
Vector 84 Occ=0.000000D+00 E= 3.339655D-01
MO Center= 9.1D-01, 3.7D-02, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.869712 1 C s 101 22.937046 4 C s
15 10.932213 1 C px 159 -10.520987 6 C s
43 -10.265263 2 C s 72 -9.025491 3 C s
130 -8.526447 5 C s 102 -5.977842 4 C px
74 5.798146 3 C py 132 -5.585008 5 C py
Vector 85 Occ=0.000000D+00 E= 3.423957D-01
MO Center= 7.0D-02, 1.4D-02, 2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.269656 2 C s 159 -44.234961 6 C s
130 27.384077 5 C s 72 -27.197699 3 C s
131 -25.457287 5 C px 73 24.866499 3 C px
103 -22.697267 4 C py 44 20.475151 2 C px
160 -19.882691 6 C px 16 10.423284 1 C py
Vector 86 Occ=0.000000D+00 E= 3.586271D-01
MO Center= 2.2D+00, 1.1D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.008210 1 C s 101 10.472393 4 C s
130 -7.599513 5 C s 72 -7.384300 3 C s
43 -5.525757 2 C s 159 -5.233442 6 C s
189 4.316474 7 O px 97 3.759166 4 C s
191 -3.610508 7 O pz 102 -3.413042 4 C px
Vector 87 Occ=0.000000D+00 E= 3.757718D-01
MO Center= -2.3D-01, -6.2D-03, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.235842 1 C s 101 27.354828 4 C s
130 -24.326501 5 C s 72 -24.122080 3 C s
15 21.550972 1 C px 43 -12.035334 2 C s
159 -11.801850 6 C s 45 11.060028 2 C py
161 -10.832728 6 C py 131 10.077255 5 C px
Vector 88 Occ=0.000000D+00 E= 3.853376D-01
MO Center= -8.8D-01, -4.8D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.301388 6 C s 43 22.768472 2 C s
131 -17.635038 5 C px 73 16.638778 3 C px
72 -16.116438 3 C s 103 -15.829645 4 C py
130 15.566308 5 C s 44 11.761539 2 C px
160 -11.304164 6 C px 74 10.963522 3 C py
Vector 89 Occ=0.000000D+00 E= 3.922562D-01
MO Center= 2.2D+00, 1.1D-01, -1.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.164040 4 C s 43 -13.358675 2 C s
159 -12.938859 6 C s 14 5.979270 1 C s
188 -5.915523 7 O s 102 -5.653916 4 C px
208 -5.656879 8 Na s 44 -4.619437 2 C px
15 4.254388 1 C px 160 -4.150652 6 C px
Vector 90 Occ=0.000000D+00 E= 4.127984D-01
MO Center= 5.4D-01, 2.2D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.924695 4 C s 14 10.664092 1 C s
188 -6.707317 7 O s 159 -5.698182 6 C s
43 -5.348617 2 C s 161 -4.740680 6 C py
45 4.285333 2 C py 10 3.679943 1 C s
284 -3.516048 13 H s 97 -3.351164 4 C s
Vector 91 Occ=0.000000D+00 E= 4.181759D-01
MO Center= -3.4D-01, -6.5D-03, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.714566 2 C s 159 -10.473965 6 C s
45 -8.465720 2 C py 161 -8.415715 6 C py
126 4.698664 5 C s 68 -4.643594 3 C s
254 4.367348 10 H s 103 -4.279940 4 C py
284 -4.261969 13 H s 72 3.212650 3 C s
Vector 92 Occ=0.000000D+00 E= 4.472419D-01
MO Center= -6.9D-01, -4.3D-02, 4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.362750 4 C s 14 22.984353 1 C s
43 -12.946740 2 C s 159 -12.407762 6 C s
102 -10.036544 4 C px 130 -9.838670 5 C s
15 8.532851 1 C px 72 -8.516081 3 C s
161 -7.089612 6 C py 10 6.729440 1 C s
Vector 93 Occ=0.000000D+00 E= 4.518978D-01
MO Center= 1.7D+00, 9.0D-02, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.285311 3 C s 130 -28.868421 5 C s
16 -17.903191 1 C py 160 17.291920 6 C px
44 -16.295722 2 C px 73 -16.051787 3 C px
131 15.543630 5 C px 159 11.720894 6 C s
43 -11.259277 2 C s 45 -9.745345 2 C py
Vector 94 Occ=0.000000D+00 E= 4.550157D-01
MO Center= -5.3D-01, -2.3D-02, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.266466 1 C s 101 11.417151 4 C s
102 -8.639478 4 C px 188 6.439187 7 O s
15 5.781085 1 C px 72 -5.180361 3 C s
130 -4.800181 5 C s 159 -4.453352 6 C s
43 -4.333790 2 C s 161 -3.814076 6 C py
Vector 95 Occ=0.000000D+00 E= 4.695248D-01
MO Center= 1.6D+00, 7.7D-02, -5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.005147 4 C s 14 23.690134 1 C s
102 -15.641531 4 C px 43 -12.674526 2 C s
159 -12.560091 6 C s 130 -9.940665 5 C s
72 -9.872751 3 C s 104 6.193175 4 C pz
161 -5.869270 6 C py 45 5.719916 2 C py
Vector 96 Occ=0.000000D+00 E= 4.864430D-01
MO Center= -7.0D-01, -3.8D-02, 4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.733617 3 C s 130 -11.702409 5 C s
16 -8.086522 1 C py 159 -6.389821 6 C s
43 6.310147 2 C s 160 6.132611 6 C px
44 -5.717610 2 C px 39 -5.168634 2 C s
155 5.165889 6 C s 68 -4.970085 3 C s
Vector 97 Occ=0.000000D+00 E= 5.146658D-01
MO Center= -8.1D-01, -3.7D-02, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.058246 1 C s 97 8.580636 4 C s
72 -6.661664 3 C s 130 -6.511497 5 C s
188 -6.409675 7 O s 10 -4.736178 1 C s
244 -3.898766 9 H s 243 -3.645414 9 H s
45 3.556693 2 C py 189 3.262725 7 O px
center of mass
--------------
x = 0.55947272 y = 0.02814352 z = -0.14921153
moments of inertia (a.u.)
------------------
681.223746353960 -58.429894141714 721.115851635367
-58.429894141714 1841.632279501884 37.443260199183
721.115851635367 37.443260199183 1790.614243686566
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.416212 -9.930313 -9.930313 23.276837
1 0 1 0 0.170324 -0.500364 -0.500364 1.171051
1 0 0 1 -2.328557 0.772147 0.772147 -3.872852
2 2 0 0 -10.439376 -390.308840 -390.308840 770.178304
2 1 1 0 1.177863 -13.994939 -13.994939 29.167740
2 1 0 1 -16.122327 176.505220 176.505220 -369.132768
2 0 2 0 -33.967675 -111.961730 -111.961730 189.955784
2 0 1 1 -0.822483 9.218854 9.218854 -19.260191
2 0 0 2 -28.303492 -106.639956 -106.639956 184.976420
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.126607 -0.207352 1.792268 -0.000212 0.000583 -0.002905
2 C -2.957690 2.113370 1.384060 -0.000501 -0.001216 0.001974
3 C -0.487139 2.247562 0.508795 -0.000605 -0.000839 -0.001019
4 C 0.941891 0.046512 0.004265 0.002191 -0.000148 0.002186
5 C -0.254690 -2.287485 0.525908 -0.002262 0.000283 -0.000379
6 C -2.725057 -2.401028 1.397409 0.000444 0.000591 0.001515
7 O 3.229861 0.165622 -0.946606 0.001093 0.000492 -0.002605
8 Na 6.135687 0.309057 -3.302569 -0.000961 -0.000047 0.000314
9 H -6.056323 -0.303534 2.456770 0.000007 0.000085 0.000040
10 H -3.991959 3.847998 1.721243 0.000048 0.000057 -0.000212
11 H 0.403489 4.064150 0.199317 0.000183 -0.000163 0.000702
12 H 0.823723 -4.002168 0.230037 0.000497 0.000274 0.000659
13 H -3.577784 -4.229477 1.744664 0.000079 0.000049 -0.000272
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 167.00 |
----------------------------------------
| WALL | 0.15 | 167.30 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -469.30277124 -9.0D-05 0.00127 0.00034 0.04144 0.14216 27600.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39192 -0.00127
2 Stretch 1 6 1.39330 -0.00042
3 Stretch 1 9 1.08121 0.00000
4 Stretch 2 3 1.38880 0.00043
5 Stretch 2 10 1.08350 -0.00001
6 Stretch 3 4 1.41413 -0.00045
7 Stretch 3 11 1.08307 -0.00017
8 Stretch 4 5 1.41514 0.00007
9 Stretch 4 7 1.31265 0.00105
10 Stretch 4 8 3.26119 0.00003
11 Stretch 5 6 1.38753 -0.00026
12 Stretch 5 12 1.08328 -0.00006
13 Stretch 6 13 1.08332 -0.00012
14 Stretch 7 8 1.98106 -0.00102
15 Bend 1 2 3 121.01124 0.00016
16 Bend 1 2 10 119.82968 -0.00001
17 Bend 1 6 5 121.01647 0.00017
18 Bend 1 6 13 119.80006 -0.00002
19 Bend 2 1 6 118.37597 0.00004
20 Bend 2 1 9 120.77853 -0.00007
21 Bend 2 3 4 121.61748 0.00020
22 Bend 2 3 11 120.36104 -0.00009
23 Bend 3 2 10 119.15117 -0.00015
24 Bend 3 4 5 116.27994 -0.00076
25 Bend 3 4 7 121.73949 0.00024
26 Bend 3 4 8 121.12394 0.00022
27 Bend 4 3 11 118.02110 -0.00011
28 Bend 4 5 6 121.61404 0.00017
29 Bend 4 5 12 117.84877 -0.00027
30 Bend 4 7 8 163.53951 0.00007
31 Bend 4 8 7 6.54895 0.00006
32 Bend 5 4 7 121.96449 0.00052
33 Bend 5 4 8 121.26170 0.00050
34 Bend 5 6 13 119.17621 -0.00015
35 Bend 6 1 9 120.81719 0.00002
36 Bend 6 5 12 120.53680 0.00010
37 Bend 7 4 8 9.91154 -0.00013
38 Torsion 1 2 3 4 -0.18312 -0.00018
39 Torsion 1 2 3 11 -179.95661 -0.00019
40 Torsion 1 6 5 4 0.02357 0.00014
41 Torsion 1 6 5 12 179.79262 0.00017
42 Torsion 2 1 6 5 -2.43152 -0.00049
43 Torsion 2 1 6 13 178.55615 -0.00020
44 Torsion 2 3 4 5 -2.16235 -0.00015
45 Torsion 2 3 4 7 176.40595 -0.00039
46 Torsion 2 3 4 8 164.80680 -0.00027
47 Torsion 3 2 1 6 2.50982 0.00051
48 Torsion 3 2 1 9 -179.40998 0.00014
49 Torsion 3 4 5 6 2.24084 0.00016
50 Torsion 3 4 5 12 -177.53418 0.00014
51 Torsion 3 4 7 8 -89.48518 0.00014
52 Torsion 3 4 8 7 96.57873 0.00011
53 Torsion 4 3 2 10 -179.15838 0.00012
54 Torsion 4 5 6 13 179.04197 -0.00014
55 Torsion 5 4 3 11 177.61625 -0.00014
56 Torsion 5 4 7 8 89.00164 -0.00013
57 Torsion 5 4 8 7 -97.10197 -0.00017
58 Torsion 5 6 1 9 179.48905 -0.00013
59 Torsion 6 1 2 10 -178.52181 0.00021
60 Torsion 6 5 4 7 -176.32396 0.00041
61 Torsion 6 5 4 8 -164.70899 0.00032
62 Torsion 7 4 3 11 -3.81546 -0.00038
63 Torsion 7 4 5 12 3.90102 0.00039
64 Torsion 8 4 3 11 -15.41460 -0.00025
65 Torsion 8 4 5 12 15.51599 0.00029
66 Torsion 9 1 2 10 -0.44162 -0.00015
67 Torsion 9 1 6 13 0.47672 0.00016
68 Torsion 10 2 3 11 1.06814 0.00011
69 Torsion 12 5 6 13 -1.18899 -0.00012
Forcing step in negative mode 1 eval=-3.0D+00 grad=-1.8D-03 step= 9.0D-03
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.54812E-07
Largest S eigenvalue : 7.20616E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.55D-07 7.21D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 27533.3
Time prior to 1st pass: 27533.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3027763155 -8.05D+02 3.63D-04 3.94D-04 27597.5
d= 0,ls=0.0,diis 2 -469.3028373175 -6.10D-05 2.23D-05 6.29D-06 27661.7
d= 0,ls=0.0,diis 3 -469.3028375107 -1.93D-07 7.98D-06 8.99D-06 27725.9
Total DFT energy = -469.302837510680
One electron energy = -1311.697947307142
Coulomb energy = 564.531095343548
Exchange-Corr. energy = -57.626305978182
Nuclear repulsion energy = 335.490320431097
Numeric. integr. density = 59.999958949129
Total iterative time = 192.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246036D+00
MO Center= 3.3D+00, 1.6D-01, -1.7D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658496 8 Na s 207 0.455516 8 Na s
205 -0.276322 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.182966D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.521641 8 Na pz 212 0.389530 8 Na pz
213 0.360765 8 Na px 210 0.269154 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.182796D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633772 8 Na py 211 0.473136 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.180965D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.517670 8 Na px 210 0.387760 8 Na px
215 -0.357958 8 Na pz 212 -0.268272 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.380639D-01
MO Center= 1.3D+00, 6.7D-02, -3.5D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474127 7 O s 184 0.372636 7 O s
93 0.198446 4 C s 176 -0.163766 7 O s
Vector 14 Occ=2.000000D+00 E=-7.966549D-01
MO Center= -1.0D+00, -5.2D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234828 2 C s 151 0.234914 6 C s
6 0.232712 1 C s 64 0.180509 3 C s
122 0.180504 5 C s
Vector 15 Occ=2.000000D+00 E=-7.000998D-01
MO Center= -8.6D-01, -4.4D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254698 2 C s 151 -0.254501 6 C s
64 0.246425 3 C s 122 -0.247024 5 C s
Vector 16 Occ=2.000000D+00 E=-6.747485D-01
MO Center= -8.2D-01, -4.0D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.290060 1 C s 93 -0.228487 4 C s
64 -0.190735 3 C s 122 -0.189689 5 C s
180 0.163923 7 O s
Vector 17 Occ=2.000000D+00 E=-5.612107D-01
MO Center= -7.5D-01, -3.9D-02, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207093 2 C s 151 -0.206886 6 C s
64 -0.202815 3 C s 122 0.203235 5 C s
Vector 18 Occ=2.000000D+00 E=-5.408648D-01
MO Center= -8.0D-01, -3.9D-02, 4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.241248 4 C s 6 0.218275 1 C s
Vector 19 Occ=2.000000D+00 E=-4.669396D-01
MO Center= -1.0D+00, -5.1D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.151799 1 C px
Vector 20 Occ=2.000000D+00 E=-4.165105D-01
MO Center= -2.9D-01, -7.2D-03, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.169602 7 O px 93 0.161221 4 C s
Vector 21 Occ=2.000000D+00 E=-4.149286D-01
MO Center= -6.9D-01, -4.1D-02, 4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185210 4 C py 8 0.168576 1 C py
152 0.160889 6 C px 36 -0.151865 2 C px
Vector 22 Occ=2.000000D+00 E=-3.801260D-01
MO Center= -7.4D-02, -1.5D-03, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.201856 7 O px 94 0.193532 4 C px
185 -0.180056 7 O px
Vector 23 Occ=2.000000D+00 E=-3.757386D-01
MO Center= -9.0D-01, -4.9D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154844 6 C py
Vector 24 Occ=2.000000D+00 E=-3.466396D-01
MO Center= 2.1D-01, 1.1D-02, 9.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.204287 4 C pz 183 0.180441 7 O pz
187 0.161085 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.190604D-01
MO Center= -1.2D+00, -5.7D-02, 5.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173245 1 C px 152 -0.156561 6 C px
36 -0.154281 2 C px
Vector 26 Occ=2.000000D+00 E=-3.075470D-01
MO Center= -6.8D-01, -3.5D-02, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181244 1 C py 37 -0.154023 2 C py
153 -0.150098 6 C py
Vector 27 Occ=2.000000D+00 E=-2.793517D-01
MO Center= -3.9D-01, -2.0D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.222034 7 O pz 187 0.207756 7 O pz
9 -0.180499 1 C pz 179 0.153579 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.146230D-01
MO Center= 1.3D+00, 6.3D-02, -3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.382562 7 O py 182 0.371673 7 O py
99 -0.261399 4 C py 178 0.260661 7 O py
190 0.150929 7 O py
Vector 29 Occ=2.000000D+00 E=-2.109971D-01
MO Center= -8.2D-01, -4.2D-02, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.187631 2 C pz 67 0.188017 3 C pz
125 -0.188397 5 C pz 154 -0.187660 6 C pz
42 0.157174 2 C pz 158 -0.157303 6 C pz
71 0.154789 3 C pz 129 -0.155087 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.605220D-01
MO Center= -1.4D-01, -5.9D-03, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.217355 7 O pz 187 0.217492 7 O pz
9 0.192797 1 C pz 13 0.186072 1 C pz
101 0.177231 4 C s 14 0.158616 1 C s
67 -0.152794 3 C pz 125 -0.152323 5 C pz
179 0.150595 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.710728D-02
MO Center= 4.0D+00, 2.0D-01, -2.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.042476 8 Na s 209 0.353175 8 Na s
14 -0.255006 1 C s 101 -0.246636 4 C s
207 -0.206840 8 Na s
Vector 32 Occ=0.000000D+00 E=-9.036186D-03
MO Center= 3.7D+00, 1.8D-01, -2.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.267998 6 C s 43 1.260591 2 C s
264 -0.833199 11 H s 274 0.833076 12 H s
130 -0.808581 5 C s 72 0.802391 3 C s
74 0.778508 3 C py 132 0.751845 5 C py
16 -0.724952 1 C py 45 -0.702696 2 C py
Vector 33 Occ=0.000000D+00 E=-7.810695D-03
MO Center= 3.4D+00, 1.7D-01, -1.9D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.312347 1 C s 101 0.844993 4 C s
102 -0.764035 4 C px 130 -0.540826 5 C s
72 -0.535325 3 C s 43 -0.437007 2 C s
159 -0.429647 6 C s 224 0.346591 8 Na pz
221 0.340130 8 Na pz 131 0.291776 5 C px
Vector 34 Occ=0.000000D+00 E=-1.015314D-03
MO Center= 6.4D+00, 3.2D-01, -4.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.743180 1 C s 102 -1.109629 4 C px
209 0.977889 8 Na s 225 -0.953041 8 Na s
101 0.775132 4 C s 226 -0.740050 8 Na px
130 -0.725324 5 C s 72 -0.716500 3 C s
208 0.651277 8 Na s 161 -0.564070 6 C py
Vector 35 Occ=0.000000D+00 E= 6.094441D-03
MO Center= 7.1D-01, 3.6D-02, -7.6D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.779064 1 C s 225 1.137576 8 Na s
102 -1.110021 4 C px 130 -1.010827 5 C s
72 -1.003217 3 C s 101 0.956374 4 C s
43 -0.831872 2 C s 159 -0.821817 6 C s
15 0.712482 1 C px 244 0.511565 9 H s
Vector 36 Occ=0.000000D+00 E= 1.810276D-02
MO Center= 3.1D+00, 1.5D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.663503 8 Na py 72 1.608155 3 C s
130 -1.611195 5 C s 223 1.410314 8 Na py
43 -1.037665 2 C s 159 1.042302 6 C s
73 -1.012880 3 C px 131 0.978991 5 C px
160 0.928430 6 C px 44 -0.894173 2 C px
Vector 37 Occ=0.000000D+00 E= 1.927128D-02
MO Center= 3.3D+00, 1.7D-01, -1.6D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.188123 8 Na pz 226 -1.174102 8 Na px
222 1.100284 8 Na px 14 0.921826 1 C s
224 0.809967 8 Na pz 101 0.762137 4 C s
102 -0.486379 4 C px 97 0.404886 4 C s
72 -0.382295 3 C s 130 -0.382659 5 C s
Vector 38 Occ=0.000000D+00 E= 2.376380D-02
MO Center= 9.7D-01, 4.9D-02, -8.0D-01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.520786 1 C s 102 -2.156342 4 C px
130 -1.508100 5 C s 72 -1.500405 3 C s
244 -1.408841 9 H s 224 1.390969 8 Na pz
222 -1.315742 8 Na px 45 1.253828 2 C py
161 -1.214729 6 C py 209 1.094677 8 Na s
Vector 39 Occ=0.000000D+00 E= 3.013563D-02
MO Center= -7.6D-01, -3.9D-02, 4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.580962 3 C pz 133 0.583515 5 C pz
46 0.560996 2 C pz 162 -0.559152 6 C pz
131 0.271711 5 C px 73 -0.265019 3 C px
129 0.264968 5 C pz 42 0.263213 2 C pz
71 -0.264228 3 C pz 158 -0.262303 6 C pz
Vector 40 Occ=0.000000D+00 E= 3.509009D-02
MO Center= -3.2D-01, -7.0D-03, 1.3D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.678156 2 C s 159 -3.696381 6 C s
254 -3.174282 10 H s 264 -3.179735 11 H s
274 3.173786 12 H s 284 3.157911 13 H s
130 -2.724821 5 C s 72 2.704495 3 C s
16 -2.681350 1 C py 44 -2.589483 2 C px
Vector 41 Occ=0.000000D+00 E= 3.663040D-02
MO Center= 8.5D-01, 3.6D-02, -5.5D-01, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 3.341294 9 H s 159 -2.688744 6 C s
43 -2.662345 2 C s 14 -2.618033 1 C s
101 2.170556 4 C s 15 2.096212 1 C px
284 2.013739 13 H s 254 1.992333 10 H s
226 1.548187 8 Na px 222 -1.510470 8 Na px
Vector 42 Occ=0.000000D+00 E= 4.740011D-02
MO Center= -2.2D-01, -1.4D-02, 3.5D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.522211 4 C s 14 7.367616 1 C s
15 6.015179 1 C px 264 -5.226271 11 H s
274 -5.237141 12 H s 43 -4.889110 2 C s
244 4.871205 9 H s 159 -4.833216 6 C s
74 4.016848 3 C py 132 -3.912495 5 C py
Vector 43 Occ=0.000000D+00 E= 5.076608D-02
MO Center= -5.8D-01, -2.9D-02, 2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.090028 4 C s 17 -1.076812 1 C pz
104 -1.013795 4 C pz 244 1.005014 9 H s
264 -0.736030 11 H s 274 -0.725635 12 H s
102 0.661201 4 C px 159 -0.649114 6 C s
15 0.645497 1 C px 43 -0.631111 2 C s
Vector 44 Occ=0.000000D+00 E= 5.835330D-02
MO Center= -6.1D-01, -3.1D-02, 4.2D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.307159 2 C s 159 -10.330703 6 C s
264 -7.389917 11 H s 274 7.390824 12 H s
131 -7.144648 5 C px 73 6.667349 3 C px
103 -6.048096 4 C py 254 5.524826 10 H s
284 -5.519216 13 H s 44 5.073162 2 C px
Vector 45 Occ=0.000000D+00 E= 6.268083D-02
MO Center= 2.1D+00, 1.0D-01, -1.3D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.600153 1 C s 101 4.801496 4 C s
102 -4.354582 4 C px 244 4.310937 9 H s
15 4.019948 1 C px 130 -3.571989 5 C s
254 -3.581466 10 H s 284 -3.581771 13 H s
72 -3.534556 3 C s 161 -3.133828 6 C py
Vector 46 Occ=0.000000D+00 E= 7.940602D-02
MO Center= 3.6D+00, 1.8D-01, -2.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.800426 8 Na py 159 2.335458 6 C s
43 -2.317035 2 C s 220 -1.647414 8 Na py
72 1.632410 3 C s 130 -1.620860 5 C s
227 -1.388512 8 Na py 73 -1.175594 3 C px
131 1.081264 5 C px 132 0.970999 5 C py
Vector 47 Occ=0.000000D+00 E= 8.003970D-02
MO Center= 2.6D-01, 1.0D-02, -8.3D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.513983 10 H s 284 4.511304 13 H s
244 -4.238610 9 H s 14 -3.956973 1 C s
264 -3.962245 11 H s 274 -3.956070 12 H s
101 3.414500 4 C s 72 3.369298 3 C s
130 3.375054 5 C s 45 -3.337602 2 C py
Vector 48 Occ=0.000000D+00 E= 8.124626D-02
MO Center= 2.9D+00, 1.5D-01, -1.0D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.769534 9 H s 254 -2.576942 10 H s
284 -2.576358 13 H s 264 2.188638 11 H s
274 2.186946 12 H s 14 2.051272 1 C s
130 -2.033103 5 C s 15 2.018869 1 C px
72 -2.022116 3 C s 224 -1.897232 8 Na pz
Vector 49 Occ=0.000000D+00 E= 9.243515D-02
MO Center= 8.3D-01, 4.6D-02, 1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.611875 1 C s 102 -6.880576 4 C px
130 -6.365497 5 C s 72 -6.314874 3 C s
104 3.260809 4 C pz 131 3.155442 5 C px
73 3.130843 3 C px 45 2.983844 2 C py
161 -2.868571 6 C py 188 2.280079 7 O s
Vector 50 Occ=0.000000D+00 E= 9.798679D-02
MO Center= -8.6D-01, -4.6D-02, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.066281 4 C s 14 2.373784 1 C s
254 -1.757869 10 H s 284 -1.758458 13 H s
208 -1.413870 8 Na s 244 1.296276 9 H s
221 -1.090993 8 Na pz 15 1.037198 1 C px
43 -1.035150 2 C s 159 -1.016354 6 C s
Vector 51 Occ=0.000000D+00 E= 1.056368D-01
MO Center= 2.5D+00, 1.3D-01, -1.7D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.390501 4 C s 14 10.477424 1 C s
43 -6.153934 2 C s 159 -6.105361 6 C s
102 -5.595377 4 C px 130 -4.744362 5 C s
72 -4.679201 3 C s 209 3.983807 8 Na s
15 3.099883 1 C px 188 2.960958 7 O s
Vector 52 Occ=0.000000D+00 E= 1.101458D-01
MO Center= -3.9D-01, -2.3D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.110424 2 C s 159 -3.124115 6 C s
103 -1.199097 4 C py 16 -1.159321 1 C py
45 -1.126295 2 C py 75 -1.090422 3 C pz
133 1.091645 5 C pz 161 -1.093522 6 C py
74 1.037084 3 C py 132 0.997640 5 C py
Vector 53 Occ=0.000000D+00 E= 1.186093D-01
MO Center= 1.6D-01, 9.9D-03, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.260136 1 C s 101 9.673756 4 C s
130 -7.537430 5 C s 72 -7.448387 3 C s
102 -7.287428 4 C px 15 4.308478 1 C px
43 -4.259323 2 C s 45 4.200646 2 C py
159 -4.200845 6 C s 161 -4.077791 6 C py
Vector 54 Occ=0.000000D+00 E= 1.304653D-01
MO Center= -9.0D-01, -4.7D-02, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.596979 2 C s 44 3.613313 2 C px
160 -3.546615 6 C px 159 -3.507160 6 C s
103 -3.318153 4 C py 72 -2.859530 3 C s
130 2.857772 5 C s 254 1.865341 10 H s
284 -1.863247 13 H s 46 -1.020064 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.369117D-01
MO Center= -1.0D+00, -5.1D-02, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.199288 4 C s 43 -20.333725 2 C s
159 -20.280644 6 C s 15 9.501085 1 C px
14 9.329920 1 C s 132 -7.984768 5 C py
244 7.905248 9 H s 74 7.325799 3 C py
73 -6.251017 3 C px 131 -5.547700 5 C px
Vector 56 Occ=0.000000D+00 E= 1.466791D-01
MO Center= 8.4D-02, 4.0D-03, -2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.214472 5 C s 72 9.124329 3 C s
16 -6.452998 1 C py 160 6.132649 6 C px
44 -6.022328 2 C px 46 3.776829 2 C pz
162 -3.765937 6 C pz 132 3.667802 5 C py
74 3.422450 3 C py 73 -2.703343 3 C px
Vector 57 Occ=0.000000D+00 E= 1.478756D-01
MO Center= -1.2D+00, 3.4D-02, 5.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.945886 2 C px 160 -7.495618 6 C px
254 7.235028 10 H s 284 -6.976741 13 H s
16 6.916139 1 C py 130 6.780637 5 C s
72 -6.277215 3 C s 161 -5.218953 6 C py
45 -4.791759 2 C py 264 3.345239 11 H s
Vector 58 Occ=0.000000D+00 E= 1.486351D-01
MO Center= -1.9D+00, -1.4D-01, 6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.920840 1 C s 244 -5.926725 9 H s
15 -5.630802 1 C px 284 -3.971988 13 H s
254 -3.768503 10 H s 161 -3.532913 6 C py
45 3.452098 2 C py 74 -2.555918 3 C py
101 2.493420 4 C s 159 2.412728 6 C s
Vector 59 Occ=0.000000D+00 E= 1.498307D-01
MO Center= -6.5D-01, -7.7D-02, -9.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.743708 1 C s 101 22.825023 4 C s
72 -17.607526 3 C s 130 -17.507532 5 C s
15 12.610782 1 C px 102 -10.795227 4 C px
43 -10.470302 2 C s 159 -10.461259 6 C s
45 8.580035 2 C py 161 -8.542075 6 C py
Vector 60 Occ=0.000000D+00 E= 1.575865D-01
MO Center= -1.0D-01, -2.6D-02, 1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.874262 2 C s 159 -46.855222 6 C s
131 -25.574019 5 C px 73 25.075711 3 C px
130 22.705518 5 C s 72 -22.578292 3 C s
103 -19.247792 4 C py 44 17.051549 2 C px
160 -16.616978 6 C px 274 11.210571 12 H s
Vector 61 Occ=0.000000D+00 E= 1.595345D-01
MO Center= 2.0D-01, 3.3D-02, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.568303 1 C s 15 9.446923 1 C px
101 8.432772 4 C s 264 -7.033468 11 H s
274 -6.870707 12 H s 131 5.754710 5 C px
73 5.705652 3 C px 244 5.277236 9 H s
74 4.566084 3 C py 102 -4.105934 4 C px
Vector 62 Occ=0.000000D+00 E= 1.614750D-01
MO Center= -5.8D-01, -3.6D-02, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.595983 1 C pz 102 2.927024 4 C px
131 -2.792561 5 C px 101 -2.726072 4 C s
274 2.482606 12 H s 73 -2.406620 3 C px
264 2.363077 11 H s 46 -1.873640 2 C pz
244 -1.848984 9 H s 15 -1.832719 1 C px
Vector 63 Occ=0.000000D+00 E= 1.680370D-01
MO Center= -6.2D-01, -3.3D-02, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.140768 2 C s 159 -4.156720 6 C s
74 -3.256917 3 C py 132 -3.155675 5 C py
103 2.317248 4 C py 68 -1.982022 3 C s
126 1.984304 5 C s 44 1.648729 2 C px
39 -1.547662 2 C s 155 1.545982 6 C s
Vector 64 Occ=0.000000D+00 E= 1.696473D-01
MO Center= -4.8D-01, -2.2D-02, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.633720 4 C pz 75 -4.405325 3 C pz
133 -4.395214 5 C pz 46 3.888626 2 C pz
162 3.859917 6 C pz 15 -3.540635 1 C px
102 3.398409 4 C px 17 -3.365630 1 C pz
73 -3.106007 3 C px 131 -3.115245 5 C px
Vector 65 Occ=0.000000D+00 E= 1.826530D-01
MO Center= -3.6D-01, -1.8D-02, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.017825 3 C py 132 9.598548 5 C py
161 -9.184617 6 C py 45 -9.016362 2 C py
103 -7.562091 4 C py 264 -7.024776 11 H s
274 7.024563 12 H s 159 -4.742431 6 C s
254 4.758492 10 H s 284 -4.749972 13 H s
Vector 66 Occ=0.000000D+00 E= 1.871630D-01
MO Center= -3.3D-01, -1.3D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.835241 1 C s 101 -13.545741 4 C s
130 -11.841520 5 C s 72 -11.710964 3 C s
45 9.550550 2 C py 161 -8.935327 6 C py
132 7.944036 5 C py 74 -7.439331 3 C py
43 7.217719 2 C s 159 7.222695 6 C s
Vector 67 Occ=0.000000D+00 E= 1.932756D-01
MO Center= 1.1D+00, 5.1D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.644232 1 C py 72 -7.601997 3 C s
130 7.600415 5 C s 44 6.834204 2 C px
160 -6.744829 6 C px 103 -4.031519 4 C py
131 -3.802067 5 C px 73 3.594426 3 C px
75 -3.241427 3 C pz 133 3.226653 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.959450D-01
MO Center= -1.7D+00, -8.4D-02, 8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.496897 4 C s 14 -16.112505 1 C s
44 -11.816516 2 C px 160 -11.539022 6 C px
15 8.803451 1 C px 244 8.119889 9 H s
159 -7.898254 6 C s 254 -7.844601 10 H s
284 -7.840544 13 H s 43 -7.789246 2 C s
Vector 69 Occ=0.000000D+00 E= 2.122531D-01
MO Center= 3.8D-01, 2.0D-02, 4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.087353 1 C s 130 -22.446011 5 C s
72 -22.240411 3 C s 160 9.931696 6 C px
45 9.451446 2 C py 44 8.978222 2 C px
161 -8.462865 6 C py 15 7.139816 1 C px
73 6.692074 3 C px 131 6.249278 5 C px
Vector 70 Occ=0.000000D+00 E= 2.263624D-01
MO Center= -1.2D+00, -6.1D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 72.693587 2 C s 159 -72.869508 6 C s
16 -35.539802 1 C py 103 -21.458804 4 C py
130 -17.001188 5 C s 72 16.719993 3 C s
45 -16.635484 2 C py 161 -15.453856 6 C py
160 13.387412 6 C px 44 -11.694393 2 C px
Vector 71 Occ=0.000000D+00 E= 2.322302D-01
MO Center= -4.1D-01, -2.1D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.763391 1 C s 101 13.421812 4 C s
72 -10.446693 3 C s 130 -10.098864 5 C s
43 -7.307167 2 C s 159 -6.714895 6 C s
15 5.727333 1 C px 102 -5.140042 4 C px
46 -4.021100 2 C pz 162 -3.887209 6 C pz
Vector 72 Occ=0.000000D+00 E= 2.371280D-01
MO Center= 1.7D-01, 1.0D-02, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 73.164528 1 C s 101 49.595104 4 C s
72 -34.584910 3 C s 130 -34.128789 5 C s
43 -26.850218 2 C s 159 -26.754927 6 C s
102 -17.106488 4 C px 15 13.454878 1 C px
45 12.124733 2 C py 161 -11.334168 6 C py
Vector 73 Occ=0.000000D+00 E= 2.426937D-01
MO Center= -6.9D-01, -3.4D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -68.043757 5 C s 72 67.635649 3 C s
160 43.913028 6 C px 16 -43.439500 1 C py
44 -42.573926 2 C px 73 -34.875164 3 C px
43 -34.287770 2 C s 131 34.184736 5 C px
159 33.761962 6 C s 103 22.926141 4 C py
Vector 74 Occ=0.000000D+00 E= 2.488338D-01
MO Center= 1.3D+00, 6.6D-02, -5.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.955237 4 C s 14 -33.435745 1 C s
43 -20.712560 2 C s 159 -20.571764 6 C s
130 18.759410 5 C s 72 18.629089 3 C s
73 -17.577249 3 C px 131 -16.580455 5 C px
160 -14.442263 6 C px 44 -13.396868 2 C px
Vector 75 Occ=0.000000D+00 E= 2.590978D-01
MO Center= 5.7D-01, 2.2D-02, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.183294 4 C s 159 -33.288423 6 C s
43 -32.897492 2 C s 73 -14.809722 3 C px
131 -14.286774 5 C px 160 -10.470720 6 C px
132 -9.952214 5 C py 44 -9.598687 2 C px
74 8.351578 3 C py 133 7.466369 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.651758D-01
MO Center= 1.1D+00, 5.4D-02, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.790043 4 C s 43 -11.783879 2 C s
159 -11.766980 6 C s 14 10.702812 1 C s
102 -8.895918 4 C px 132 -6.629335 5 C py
74 6.374072 3 C py 160 -4.908004 6 C px
44 -4.861774 2 C px 208 4.620494 8 Na s
Vector 77 Occ=0.000000D+00 E= 2.871185D-01
MO Center= 1.8D+00, 9.5D-02, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 51.166273 1 C s 101 38.526424 4 C s
72 -21.380888 3 C s 130 -21.476711 5 C s
102 -21.176032 4 C px 43 -19.762885 2 C s
159 -19.738465 6 C s 15 14.116430 1 C px
131 8.752350 5 C px 45 8.593927 2 C py
Vector 78 Occ=0.000000D+00 E= 3.020427D-01
MO Center= -1.0D-01, -9.5D-03, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -48.293151 5 C s 72 48.007220 3 C s
16 -43.102180 1 C py 160 33.380128 6 C px
44 -31.740613 2 C px 159 -20.630611 6 C s
43 20.526564 2 C s 45 -16.827737 2 C py
161 -13.768934 6 C py 132 13.042375 5 C py
Vector 79 Occ=0.000000D+00 E= 3.141158D-01
MO Center= -1.2D+00, -1.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.688340 1 C s 101 -29.294182 4 C s
130 -22.531177 5 C s 72 -20.074921 3 C s
159 17.449314 6 C s 43 16.130787 2 C s
45 14.922715 2 C py 160 14.835627 6 C px
161 -14.572904 6 C py 131 14.064956 5 C px
Vector 80 Occ=0.000000D+00 E= 3.157844D-01
MO Center= 1.3D+00, 1.0D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.984448 3 C s 130 -44.423066 5 C s
73 -26.260531 3 C px 16 -25.156145 1 C py
160 25.257184 6 C px 131 24.974103 5 C px
44 -24.297251 2 C px 43 -21.387898 2 C s
159 20.708643 6 C s 45 -17.821155 2 C py
Vector 81 Occ=0.000000D+00 E= 3.199412D-01
MO Center= 1.8D-01, 1.5D-02, -4.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.108344 4 C s 43 -15.432649 2 C s
159 -14.618022 6 C s 97 -10.632872 4 C s
15 9.922834 1 C px 14 7.018061 1 C s
73 -6.858343 3 C px 132 -6.491148 5 C py
244 6.463035 9 H s 44 -6.247488 2 C px
Vector 82 Occ=0.000000D+00 E= 3.267050D-01
MO Center= -7.6D-01, -4.0D-02, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.578238 1 C s 161 -10.957193 6 C py
45 10.693223 2 C py 72 -10.206601 3 C s
130 -10.207072 5 C s 15 9.578896 1 C px
254 -7.416430 10 H s 284 -7.450932 13 H s
74 -6.947286 3 C py 132 6.885236 5 C py
Vector 83 Occ=0.000000D+00 E= 3.295008D-01
MO Center= -1.7D-01, -1.0D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.848990 3 C s 130 -28.828702 5 C s
44 -23.603283 2 C px 160 23.417282 6 C px
16 -20.753201 1 C py 159 17.264669 6 C s
43 -16.844239 2 C s 73 -16.203845 3 C px
131 15.935390 5 C px 103 10.987476 4 C py
Vector 84 Occ=0.000000D+00 E= 3.340003D-01
MO Center= 8.6D-01, 4.8D-02, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.893263 4 C s 14 23.522569 1 C s
15 11.429102 1 C px 43 -11.348054 2 C s
159 -11.375617 6 C s 130 -9.291615 5 C s
72 -9.130845 3 C s 102 -6.348204 4 C px
74 6.058908 3 C py 132 -5.789002 5 C py
Vector 85 Occ=0.000000D+00 E= 3.423565D-01
MO Center= 8.7D-02, -1.1D-03, 2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.412144 2 C s 159 -44.272099 6 C s
130 26.688926 5 C s 72 -26.484266 3 C s
131 -25.501269 5 C px 73 24.943981 3 C px
103 -23.080198 4 C py 44 20.302415 2 C px
160 -19.795159 6 C px 16 10.264882 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585590D-01
MO Center= 2.2D+00, 1.1D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.268059 1 C s 101 10.231608 4 C s
130 -7.724816 5 C s 72 -7.501882 3 C s
43 -5.250703 2 C s 159 -5.114657 6 C s
189 4.300142 7 O px 97 3.893171 4 C s
191 -3.678086 7 O pz 102 -3.358452 4 C px
Vector 87 Occ=0.000000D+00 E= 3.760364D-01
MO Center= -3.3D-01, -1.3D-02, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.358121 1 C s 101 29.512709 4 C s
130 -24.551771 5 C s 72 -24.160469 3 C s
15 21.981360 1 C px 43 -13.010528 2 C s
159 -12.785475 6 C s 45 11.161002 2 C py
161 -10.939328 6 C py 244 10.329590 9 H s
Vector 88 Occ=0.000000D+00 E= 3.851146D-01
MO Center= -8.7D-01, -4.9D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.891606 2 C s 159 -22.832477 6 C s
131 -17.711806 5 C px 73 16.718241 3 C px
103 -15.983368 4 C py 72 -15.705999 3 C s
130 15.605659 5 C s 44 11.875219 2 C px
160 -11.319465 6 C px 74 10.781454 3 C py
Vector 89 Occ=0.000000D+00 E= 3.915796D-01
MO Center= 2.2D+00, 1.1D-01, -1.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.140169 4 C s 159 -11.864140 6 C s
43 -11.449335 2 C s 208 -5.625531 8 Na s
188 -5.550302 7 O s 102 -4.683737 4 C px
160 -4.565548 6 C px 131 -4.542010 5 C px
73 -4.516625 3 C px 44 -4.492381 2 C px
Vector 90 Occ=0.000000D+00 E= 4.127422D-01
MO Center= 5.7D-01, 2.3D-02, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.026395 4 C s 14 11.125582 1 C s
188 -6.696293 7 O s 159 -5.711224 6 C s
43 -5.366173 2 C s 161 -4.850282 6 C py
45 4.344531 2 C py 10 3.615332 1 C s
130 -3.616148 5 C s 284 -3.539402 13 H s
Vector 91 Occ=0.000000D+00 E= 4.183987D-01
MO Center= -3.5D-01, -1.3D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.744996 2 C s 159 -10.393797 6 C s
45 -8.401779 2 C py 161 -8.329498 6 C py
126 4.737251 5 C s 68 -4.663739 3 C s
254 4.400994 10 H s 103 -4.325691 4 C py
284 -4.237884 13 H s 72 2.926045 3 C s
Vector 92 Occ=0.000000D+00 E= 4.476868D-01
MO Center= -7.1D-01, -3.6D-02, 4.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.203829 4 C s 14 23.014913 1 C s
43 -12.552551 2 C s 159 -12.521888 6 C s
102 -9.790817 4 C px 130 -9.431919 5 C s
72 -9.048461 3 C s 15 8.520885 1 C px
161 -6.935283 6 C py 10 6.684020 1 C s
Vector 93 Occ=0.000000D+00 E= 4.518854D-01
MO Center= 1.7D+00, 9.1D-02, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.980732 3 C s 130 -28.697095 5 C s
16 -18.016691 1 C py 160 17.404622 6 C px
44 -16.312988 2 C px 73 -16.240586 3 C px
131 15.744134 5 C px 159 11.751714 6 C s
43 -11.419894 2 C s 45 -9.823314 2 C py
Vector 94 Occ=0.000000D+00 E= 4.554024D-01
MO Center= -5.4D-01, -3.0D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.669354 1 C s 101 12.137483 4 C s
102 -8.962648 4 C px 188 6.390393 7 O s
15 5.848301 1 C px 130 -5.706827 5 C s
43 -4.882141 2 C s 72 -4.507447 3 C s
159 -4.423792 6 C s 161 -4.190202 6 C py
Vector 95 Occ=0.000000D+00 E= 4.700277D-01
MO Center= 1.6D+00, 7.7D-02, -5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.977633 4 C s 14 23.647214 1 C s
102 -15.666033 4 C px 159 -12.625978 6 C s
43 -12.533136 2 C s 72 -9.973977 3 C s
130 -9.916162 5 C s 104 6.132249 4 C pz
161 -5.841513 6 C py 45 5.776908 2 C py
Vector 96 Occ=0.000000D+00 E= 4.863593D-01
MO Center= -7.0D-01, -3.6D-02, 4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.628308 3 C s 130 -11.681739 5 C s
16 -8.102492 1 C py 159 -6.325674 6 C s
43 6.243484 2 C s 160 6.158905 6 C px
44 -5.721797 2 C px 39 -5.161797 2 C s
155 5.142029 6 C s 68 -4.960066 3 C s
Vector 97 Occ=0.000000D+00 E= 5.149622D-01
MO Center= -8.2D-01, -3.9D-02, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.117357 1 C s 97 8.526324 4 C s
72 -6.740206 3 C s 130 -6.632803 5 C s
188 -6.423145 7 O s 10 -4.817200 1 C s
244 -3.888401 9 H s 243 -3.599874 9 H s
45 3.520623 2 C py 101 3.356069 4 C s
center of mass
--------------
x = 0.55935894 y = 0.02766847 z = -0.14534001
moments of inertia (a.u.)
------------------
680.284516516033 -57.600954470311 719.106290653488
-57.600954470311 1837.657010725928 37.002555875800
719.106290653488 37.002555875800 1788.541346009307
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.410503 -9.930311 -9.930311 23.271125
1 0 1 0 0.169632 -0.487782 -0.487782 1.145196
1 0 0 1 -2.334182 0.665742 0.665742 -3.665667
2 2 0 0 -10.513422 -389.718229 -389.718229 768.923036
2 1 1 0 1.166815 -13.787702 -13.787702 28.742219
2 1 0 1 -16.074965 175.989128 175.989128 -368.053221
2 0 2 0 -33.963187 -112.092649 -112.092649 190.222112
2 0 1 1 -0.815700 9.108990 9.108990 -19.033681
2 0 0 2 -28.352422 -106.290540 -106.290540 184.228658
Line search:
step= 1.00 grad=-8.9D-05 hess= 2.3D-05 energy= -469.302838 mode=downhill
new step= 1.95 predicted energy= -469.302858
--------
Step 27
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.17761427 -0.10968704 0.96093347
2 C 6.0000 -1.56381541 1.12214638 0.73211345
3 C 6.0000 -0.25852318 1.19259106 0.26438080
4 C 6.0000 0.49674954 0.02605534 0.00290971
5 C 6.0000 -0.13345860 -1.21133355 0.27143070
6 C 6.0000 -1.43869381 -1.27198995 0.73894677
7 O 8.0000 1.71082077 0.08314395 -0.48482673
8 Na 11.0000 3.24026502 0.16094820 -1.73783561
9 H 1.0000 -3.19946411 -0.16256864 1.31022293
10 H 1.0000 -2.11713834 2.03755480 0.90438465
11 H 1.0000 0.21110783 2.15403927 0.09451443
12 H 1.0000 0.43456735 -2.11937466 0.10880798
13 H 1.0000 -1.89497846 -2.23849033 0.91691627
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 335.5818185208
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
23.2652505683 1.1214308746 -3.4689130528
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.50121E-07
Largest S eigenvalue : 7.19044E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.50D-07 7.19D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 27729.7
Time prior to 1st pass: 27729.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3028051550 -8.05D+02 3.44D-04 3.58D-04 27794.1
d= 0,ls=0.0,diis 2 -469.3028610526 -5.59D-05 2.21D-05 5.26D-06 27858.5
d= 0,ls=0.0,diis 3 -469.3028615628 -5.10D-07 7.93D-06 4.61D-06 27922.9
Total DFT energy = -469.302861562792
One electron energy = -1311.876166559731
Coulomb energy = 564.617088497061
Exchange-Corr. energy = -57.625602020920
Nuclear repulsion energy = 335.581818520799
Numeric. integr. density = 59.999958837112
Total iterative time = 193.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.245910D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658489 8 Na s 207 0.455522 8 Na s
205 -0.276321 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.182842D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.521620 8 Na pz 212 0.389517 8 Na pz
213 0.360959 8 Na px 210 0.269298 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.182667D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633922 8 Na py 211 0.473244 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.180856D+00
MO Center= 3.2D+00, 1.6D-01, -1.7D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.517703 8 Na px 210 0.387779 8 Na px
215 -0.357932 8 Na pz 212 -0.268252 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.389595D-01
MO Center= 1.3D+00, 6.5D-02, -3.4D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474099 7 O s 184 0.372371 7 O s
93 0.198444 4 C s 176 -0.163752 7 O s
Vector 14 Occ=2.000000D+00 E=-7.963659D-01
MO Center= -1.0D+00, -5.1D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234689 2 C s 151 0.234843 6 C s
6 0.232275 1 C s 64 0.180840 3 C s
122 0.180596 5 C s
Vector 15 Occ=2.000000D+00 E=-7.001558D-01
MO Center= -8.5D-01, -4.2D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254342 2 C s 151 -0.254487 6 C s
64 0.247007 3 C s 122 -0.246849 5 C s
Vector 16 Occ=2.000000D+00 E=-6.744297D-01
MO Center= -8.2D-01, -4.1D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.290373 1 C s 93 -0.228218 4 C s
64 -0.189917 3 C s 122 -0.189883 5 C s
180 0.163837 7 O s
Vector 17 Occ=2.000000D+00 E=-5.612585D-01
MO Center= -7.5D-01, -3.6D-02, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207940 2 C s 151 -0.206533 6 C s
64 -0.202358 3 C s 122 0.203145 5 C s
Vector 18 Occ=2.000000D+00 E=-5.407773D-01
MO Center= -8.0D-01, -4.1D-02, 4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.241372 4 C s 6 0.218176 1 C s
Vector 19 Occ=2.000000D+00 E=-4.667924D-01
MO Center= -1.0D+00, -5.0D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.151354 1 C px
Vector 20 Occ=2.000000D+00 E=-4.167303D-01
MO Center= -2.9D-01, -1.4D-02, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.170201 7 O px 93 0.160902 4 C s
Vector 21 Occ=2.000000D+00 E=-4.149806D-01
MO Center= -6.8D-01, -3.4D-02, 4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185602 4 C py 8 0.168084 1 C py
152 0.159634 6 C px 36 -0.152560 2 C px
Vector 22 Occ=2.000000D+00 E=-3.801107D-01
MO Center= -7.9D-02, -2.2D-03, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.201913 7 O px 94 0.194069 4 C px
185 -0.179539 7 O px
Vector 23 Occ=2.000000D+00 E=-3.759469D-01
MO Center= -8.9D-01, -4.8D-02, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154721 6 C py
Vector 24 Occ=2.000000D+00 E=-3.469032D-01
MO Center= 2.3D-01, 1.1D-02, 9.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.205244 4 C pz 183 0.182323 7 O pz
187 0.163078 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.190721D-01
MO Center= -1.2D+00, -6.1D-02, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173766 1 C px 152 -0.156401 6 C px
36 -0.153525 2 C px
Vector 26 Occ=2.000000D+00 E=-3.076548D-01
MO Center= -6.9D-01, -3.4D-02, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182119 1 C py 37 -0.154801 2 C py
153 -0.150680 6 C py
Vector 27 Occ=2.000000D+00 E=-2.793706D-01
MO Center= -4.0D-01, -2.0D-02, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.222021 7 O pz 187 0.207790 7 O pz
9 -0.180576 1 C pz 179 0.153539 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.147448D-01
MO Center= 1.3D+00, 6.2D-02, -3.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.384641 7 O py 182 0.373659 7 O py
99 -0.262319 4 C py 178 0.262033 7 O py
190 0.151421 7 O py
Vector 29 Occ=2.000000D+00 E=-2.111091D-01
MO Center= -8.4D-01, -4.2D-02, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.188765 2 C pz 154 -0.188898 6 C pz
67 0.187940 3 C pz 125 -0.187879 5 C pz
42 0.158469 2 C pz 158 -0.158723 6 C pz
71 0.156181 3 C pz 129 -0.156239 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.603902D-01
MO Center= -1.5D-01, -7.3D-03, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.217643 7 O pz 187 0.217623 7 O pz
9 0.193054 1 C pz 13 0.186978 1 C pz
101 0.157572 4 C s 67 -0.152392 3 C pz
125 -0.152421 5 C pz 179 0.150770 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.713251D-02
MO Center= 4.0D+00, 2.0D-01, -2.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.039334 8 Na s 209 0.351960 8 Na s
14 -0.265579 1 C s 101 -0.256630 4 C s
207 -0.206615 8 Na s
Vector 32 Occ=0.000000D+00 E=-9.076987D-03
MO Center= 3.7D+00, 1.8D-01, -2.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.256925 2 C s 159 -1.261955 6 C s
264 -0.833488 11 H s 274 0.833451 12 H s
130 -0.814245 5 C s 72 0.792699 3 C s
74 0.778994 3 C py 132 0.754703 5 C py
16 -0.724336 1 C py 45 -0.699719 2 C py
Vector 33 Occ=0.000000D+00 E=-7.807755D-03
MO Center= 3.4D+00, 1.7D-01, -1.9D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.327886 1 C s 101 0.854687 4 C s
102 -0.765202 4 C px 130 -0.551371 5 C s
72 -0.547181 3 C s 43 -0.446821 2 C s
159 -0.428030 6 C s 224 0.344846 8 Na pz
221 0.338441 8 Na pz 131 0.292578 5 C px
Vector 34 Occ=0.000000D+00 E=-1.023901D-03
MO Center= 6.4D+00, 3.2D-01, -4.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.729289 1 C s 102 -1.114208 4 C px
209 0.979998 8 Na s 225 -0.953105 8 Na s
101 0.765913 4 C s 226 -0.739217 8 Na px
130 -0.718486 5 C s 72 -0.712397 3 C s
208 0.652938 8 Na s 45 0.561314 2 C py
Vector 35 Occ=0.000000D+00 E= 6.088328D-03
MO Center= 7.2D-01, 3.5D-02, -6.6D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.811838 1 C s 225 1.137827 8 Na s
102 -1.126687 4 C px 130 -1.029772 5 C s
72 -1.017979 3 C s 101 0.973521 4 C s
43 -0.841165 2 C s 159 -0.826506 6 C s
15 0.719569 1 C px 244 0.514180 9 H s
Vector 36 Occ=0.000000D+00 E= 1.808619D-02
MO Center= 3.1D+00, 1.5D-01, -1.7D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.663369 8 Na py 130 -1.589137 5 C s
72 1.577344 3 C s 223 1.409389 8 Na py
159 1.038055 6 C s 43 -1.028450 2 C s
73 -1.012292 3 C px 131 0.985068 5 C px
160 0.925807 6 C px 44 -0.887586 2 C px
Vector 37 Occ=0.000000D+00 E= 1.926767D-02
MO Center= 3.3D+00, 1.6D-01, -1.6D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 1.179430 8 Na px 228 1.182817 8 Na pz
222 -1.105947 8 Na px 14 -1.011451 1 C s
101 -0.841197 4 C s 224 -0.805120 8 Na pz
102 0.509960 4 C px 130 0.425422 5 C s
72 0.420478 3 C s 97 -0.414427 4 C s
Vector 38 Occ=0.000000D+00 E= 2.376138D-02
MO Center= 9.8D-01, 4.8D-02, -8.0D-01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.575495 1 C s 102 -2.191272 4 C px
130 -1.536856 5 C s 72 -1.525817 3 C s
224 1.396681 8 Na pz 244 -1.390959 9 H s
222 -1.314267 8 Na px 45 1.273483 2 C py
161 -1.222628 6 C py 209 1.101736 8 Na s
Vector 39 Occ=0.000000D+00 E= 3.004411D-02
MO Center= -7.6D-01, -3.7D-02, 4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.580383 5 C pz 75 -0.575895 3 C pz
46 0.557320 2 C pz 162 -0.552725 6 C pz
131 0.282257 5 C px 44 0.273945 2 C px
73 -0.275069 3 C px 42 0.263441 2 C pz
129 0.264449 5 C pz 71 -0.263044 3 C pz
Vector 40 Occ=0.000000D+00 E= 3.506860D-02
MO Center= -3.2D-01, 6.4D-04, 1.2D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.704415 6 C s 43 3.684256 2 C s
264 -3.192604 11 H s 254 -3.173129 10 H s
274 3.178310 12 H s 284 3.144874 13 H s
130 -2.735918 5 C s 16 -2.690956 1 C py
72 2.699137 3 C s 44 -2.593542 2 C px
Vector 41 Occ=0.000000D+00 E= 3.663108D-02
MO Center= 8.4D-01, 3.1D-02, -5.5D-01, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 3.351729 9 H s 159 -2.701417 6 C s
43 -2.678248 2 C s 14 -2.572873 1 C s
101 2.202532 4 C s 15 2.114427 1 C px
284 2.018973 13 H s 254 1.985026 10 H s
226 1.544474 8 Na px 222 -1.503502 8 Na px
Vector 42 Occ=0.000000D+00 E= 4.737851D-02
MO Center= -2.0D-01, -1.6D-02, 3.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.668967 4 C s 14 7.425615 1 C s
15 6.045670 1 C px 264 -5.256226 11 H s
274 -5.272010 12 H s 43 -4.934738 2 C s
159 -4.871981 6 C s 244 4.894043 9 H s
74 4.033681 3 C py 132 -3.959896 5 C py
Vector 43 Occ=0.000000D+00 E= 5.074260D-02
MO Center= -5.8D-01, -3.0D-02, 2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.651138 4 C s 104 -1.075228 4 C pz
17 -1.007359 1 C pz 14 -0.932178 1 C s
244 0.877242 9 H s 102 0.809355 4 C px
130 0.636353 5 C s 133 0.623347 5 C pz
72 0.616413 3 C s 75 0.613665 3 C pz
Vector 44 Occ=0.000000D+00 E= 5.834401D-02
MO Center= -6.1D-01, -2.7D-02, 4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.248040 2 C s 159 -10.221244 6 C s
264 -7.377480 11 H s 274 7.379466 12 H s
131 -7.131764 5 C px 73 6.669606 3 C px
103 -6.095674 4 C py 254 5.528960 10 H s
284 -5.497927 13 H s 44 5.085795 2 C px
Vector 45 Occ=0.000000D+00 E= 6.267926D-02
MO Center= 2.0D+00, 9.7D-02, -1.3D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.494654 1 C s 101 4.757020 4 C s
102 -4.350822 4 C px 244 4.305572 9 H s
15 3.994463 1 C px 284 -3.592844 13 H s
254 -3.567117 10 H s 72 -3.504996 3 C s
130 -3.504250 5 C s 161 -3.121426 6 C py
Vector 46 Occ=0.000000D+00 E= 7.937724D-02
MO Center= 3.6D+00, 1.8D-01, -2.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.800505 8 Na py 159 2.366228 6 C s
43 -2.328746 2 C s 220 -1.646410 8 Na py
72 1.620179 3 C s 130 -1.597771 5 C s
227 -1.388893 8 Na py 73 -1.195934 3 C px
131 1.100611 5 C px 132 0.977558 5 C py
Vector 47 Occ=0.000000D+00 E= 8.001508D-02
MO Center= 2.4D-01, 6.4D-03, -8.1D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.526365 10 H s 284 4.538231 13 H s
244 -4.252118 9 H s 264 -3.984273 11 H s
274 -3.996784 12 H s 14 -3.872608 1 C s
101 3.589817 4 C s 161 3.354924 6 C py
45 -3.333971 2 C py 72 3.346395 3 C s
Vector 48 Occ=0.000000D+00 E= 8.120690D-02
MO Center= 3.0D+00, 1.5D-01, -1.1D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.727719 9 H s 254 -2.522392 10 H s
284 -2.530246 13 H s 264 2.125977 11 H s
274 2.134244 12 H s 14 1.997751 1 C s
15 1.995863 1 C px 130 -1.994010 5 C s
72 -1.972224 3 C s 224 -1.899814 8 Na pz
Vector 49 Occ=0.000000D+00 E= 9.235781D-02
MO Center= 8.2D-01, 4.7D-02, 1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.078476 1 C s 102 -7.037063 4 C px
130 -6.591026 5 C s 72 -6.498806 3 C s
104 3.313151 4 C pz 131 3.188721 5 C px
73 3.157586 3 C px 45 3.085522 2 C py
161 -2.934303 6 C py 43 -2.385522 2 C s
Vector 50 Occ=0.000000D+00 E= 9.800033D-02
MO Center= -8.3D-01, -4.4D-02, -7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.031928 4 C s 14 3.257620 1 C s
254 -1.843825 10 H s 284 -1.838507 13 H s
43 -1.545045 2 C s 244 1.500144 9 H s
159 -1.450522 6 C s 208 -1.431537 8 Na s
15 1.419235 1 C px 161 -1.129769 6 C py
Vector 51 Occ=0.000000D+00 E= 1.056352D-01
MO Center= 2.5D+00, 1.2D-01, -1.7D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.968144 4 C s 14 10.015815 1 C s
43 -5.934394 2 C s 159 -5.900457 6 C s
102 -5.482249 4 C px 130 -4.567657 5 C s
72 -4.474315 3 C s 209 3.984398 8 Na s
188 2.963039 7 O s 15 2.911141 1 C px
Vector 52 Occ=0.000000D+00 E= 1.100719D-01
MO Center= -3.8D-01, -2.3D-02, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.268493 2 C s 159 -3.281033 6 C s
103 -1.291071 4 C py 45 -1.176699 2 C py
161 -1.157576 6 C py 75 -1.121445 3 C pz
133 1.122795 5 C pz 16 -1.115308 1 C py
74 1.033035 3 C py 132 0.986964 5 C py
Vector 53 Occ=0.000000D+00 E= 1.187227D-01
MO Center= 1.5D-01, 1.1D-02, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.835928 1 C s 101 9.453027 4 C s
130 -7.377682 5 C s 72 -7.238854 3 C s
102 -7.218018 4 C px 15 4.147332 1 C px
43 -4.143706 2 C s 45 4.151739 2 C py
159 -4.079125 6 C s 161 -3.993244 6 C py
Vector 54 Occ=0.000000D+00 E= 1.305038D-01
MO Center= -9.0D-01, -3.8D-02, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.583759 2 C px 160 -3.527617 6 C px
159 -3.398862 6 C s 43 3.363635 2 C s
103 -3.286268 4 C py 72 -2.839016 3 C s
130 2.738896 5 C s 284 -1.850165 13 H s
254 1.831137 10 H s 46 -1.018820 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.369103D-01
MO Center= -1.0D+00, -5.8D-02, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.168843 4 C s 43 -20.332636 2 C s
159 -20.171191 6 C s 15 9.444952 1 C px
14 9.175574 1 C s 132 -8.019073 5 C py
244 7.888339 9 H s 74 7.297743 3 C py
73 -6.261769 3 C px 131 -5.590634 5 C px
Vector 56 Occ=0.000000D+00 E= 1.466173D-01
MO Center= 8.2D-02, 7.8D-03, -1.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.309627 5 C s 72 9.012603 3 C s
16 -6.586410 1 C py 160 6.204361 6 C px
44 -6.079808 2 C px 46 3.813963 2 C pz
162 -3.823931 6 C pz 132 3.717294 5 C py
74 3.514024 3 C py 264 -2.721623 11 H s
Vector 57 Occ=0.000000D+00 E= 1.478839D-01
MO Center= -1.2D+00, 4.9D-02, 5.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.863247 2 C px 160 -7.428905 6 C px
254 7.215325 10 H s 284 -6.912260 13 H s
16 6.853336 1 C py 130 6.739343 5 C s
72 -5.994549 3 C s 161 -5.129754 6 C py
45 -4.801348 2 C py 264 3.403647 11 H s
Vector 58 Occ=0.000000D+00 E= 1.487099D-01
MO Center= -1.8D+00, -1.4D-01, 6.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.994517 1 C s 244 -5.728473 9 H s
15 -5.271306 1 C px 284 -4.086870 13 H s
254 -3.924062 10 H s 161 -3.745402 6 C py
45 3.691917 2 C py 101 3.170278 4 C s
74 -2.415819 3 C py 132 2.233189 5 C py
Vector 59 Occ=0.000000D+00 E= 1.497171D-01
MO Center= -6.8D-01, -1.0D-01, -5.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.791298 1 C s 101 23.031551 4 C s
72 -17.619019 3 C s 130 -17.653407 5 C s
15 12.889796 1 C px 102 -10.913893 4 C px
43 -10.802305 2 C s 159 -10.381396 6 C s
45 8.570745 2 C py 161 -8.487069 6 C py
Vector 60 Occ=0.000000D+00 E= 1.576623D-01
MO Center= -1.3D-01, 2.4D-02, 1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.664285 2 C s 159 -46.739771 6 C s
131 -25.516015 5 C px 73 25.256896 3 C px
72 -22.198776 3 C s 130 22.111308 5 C s
103 -19.556930 4 C py 44 17.064842 2 C px
160 -16.640991 6 C px 264 -11.220313 11 H s
Vector 61 Occ=0.000000D+00 E= 1.594673D-01
MO Center= 2.5D-01, -1.6D-02, 9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.356351 1 C s 15 9.384026 1 C px
101 8.498187 4 C s 274 -7.135649 12 H s
264 -6.966531 11 H s 131 6.165306 5 C px
73 5.424058 3 C px 244 5.274634 9 H s
74 4.520134 3 C py 102 -4.185644 4 C px
Vector 62 Occ=0.000000D+00 E= 1.614554D-01
MO Center= -6.2D-01, -4.0D-02, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.474584 1 C pz 102 2.700759 4 C px
131 -2.504866 5 C px 101 -2.391009 4 C s
274 2.148339 12 H s 73 -2.022677 3 C px
264 1.974036 11 H s 46 -1.886293 2 C pz
162 -1.808611 6 C pz 244 -1.574299 9 H s
Vector 63 Occ=0.000000D+00 E= 1.679625D-01
MO Center= -6.2D-01, -2.8D-02, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.027423 2 C s 159 -4.042867 6 C s
74 -3.259663 3 C py 132 -3.169984 5 C py
103 2.356635 4 C py 68 -1.985744 3 C s
126 1.986721 5 C s 39 -1.547941 2 C s
44 1.541946 2 C px 155 1.537405 6 C s
Vector 64 Occ=0.000000D+00 E= 1.696106D-01
MO Center= -4.8D-01, -1.7D-02, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.630786 4 C pz 75 -4.362772 3 C pz
133 -4.377423 5 C pz 46 3.857534 2 C pz
162 3.839711 6 C pz 15 -3.649741 1 C px
102 3.425024 4 C px 17 -3.320283 1 C pz
73 -3.201755 3 C px 131 -3.135701 5 C px
Vector 65 Occ=0.000000D+00 E= 1.827518D-01
MO Center= -3.7D-01, -4.7D-03, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.047272 3 C py 132 9.572385 5 C py
161 -9.151924 6 C py 45 -9.070839 2 C py
103 -7.557275 4 C py 264 -7.022842 11 H s
274 6.972847 12 H s 254 4.769157 10 H s
284 -4.711022 13 H s 159 -4.668611 6 C s
Vector 66 Occ=0.000000D+00 E= 1.871755D-01
MO Center= -3.3D-01, -2.6D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.998306 1 C s 101 -13.413108 4 C s
130 -11.936038 5 C s 72 -11.805827 3 C s
45 9.597353 2 C py 161 -9.058450 6 C py
132 8.017741 5 C py 74 -7.407083 3 C py
43 7.163827 2 C s 159 7.184304 6 C s
Vector 67 Occ=0.000000D+00 E= 1.932569D-01
MO Center= 1.1D+00, 4.9D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.898654 1 C py 72 -7.692959 3 C s
130 7.704320 5 C s 44 6.968640 2 C px
160 -6.865654 6 C px 103 -3.923122 4 C py
131 -3.764249 5 C px 73 3.626331 3 C px
75 -3.243904 3 C pz 133 3.236960 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.959447D-01
MO Center= -1.7D+00, -8.6D-02, 8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.688275 4 C s 14 -16.559287 1 C s
44 -11.901551 2 C px 160 -11.704216 6 C px
15 8.779717 1 C px 159 -8.059976 6 C s
244 8.091141 9 H s 43 -7.799019 2 C s
254 -7.781708 10 H s 284 -7.804278 13 H s
Vector 69 Occ=0.000000D+00 E= 2.126849D-01
MO Center= 4.2D-01, 2.3D-02, 4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 43.600500 1 C s 130 -21.725164 5 C s
72 -21.602552 3 C s 160 9.742797 6 C px
45 9.262312 2 C py 44 8.930942 2 C px
161 -8.246521 6 C py 15 6.877059 1 C px
73 6.623329 3 C px 102 6.514233 4 C px
Vector 70 Occ=0.000000D+00 E= 2.263300D-01
MO Center= -1.2D+00, -6.1D-02, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 73.000549 2 C s 159 -73.106729 6 C s
16 -34.842172 1 C py 103 -21.822079 4 C py
45 -16.356060 2 C py 130 -16.249409 5 C s
72 15.656043 3 C s 161 -15.352689 6 C py
160 12.776149 6 C px 44 -10.924373 2 C px
Vector 71 Occ=0.000000D+00 E= 2.321087D-01
MO Center= -3.4D-01, -1.9D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.887428 1 C s 101 17.230434 4 C s
72 -12.772303 3 C s 130 -12.682070 5 C s
43 -9.345307 2 C s 159 -8.692791 6 C s
15 6.728342 1 C px 102 -6.267655 4 C px
45 4.274815 2 C py 46 -3.975342 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.363486D-01
MO Center= 7.3D-02, 4.9D-03, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 71.506165 1 C s 101 47.858042 4 C s
130 -33.723385 5 C s 72 -33.539810 3 C s
43 -25.954991 2 C s 159 -25.631501 6 C s
102 -16.527536 4 C px 15 13.012570 1 C px
45 11.953896 2 C py 161 -11.104819 6 C py
Vector 73 Occ=0.000000D+00 E= 2.427943D-01
MO Center= -7.0D-01, -3.6D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -67.675919 5 C s 72 67.276454 3 C s
16 -44.301961 1 C py 160 44.328396 6 C px
44 -42.847688 2 C px 73 -35.085695 3 C px
131 34.367518 5 C px 43 -33.024809 2 C s
159 32.694482 6 C s 103 23.257641 4 C py
Vector 74 Occ=0.000000D+00 E= 2.489047D-01
MO Center= 1.4D+00, 6.7D-02, -5.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 46.176585 4 C s 14 -33.800284 1 C s
43 -20.178333 2 C s 159 -20.265086 6 C s
72 18.899655 3 C s 130 18.805383 5 C s
73 -17.461298 3 C px 131 -16.481770 5 C px
160 -14.303795 6 C px 44 -13.348043 2 C px
Vector 75 Occ=0.000000D+00 E= 2.593545D-01
MO Center= 5.6D-01, 2.3D-02, -7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.843506 4 C s 159 -33.089073 6 C s
43 -32.738426 2 C s 73 -14.865103 3 C px
131 -14.424610 5 C px 160 -10.268762 6 C px
132 -9.795262 5 C py 44 -9.381340 2 C px
74 8.118386 3 C py 133 7.472337 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.651935D-01
MO Center= 1.1D+00, 5.7D-02, -5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.814091 4 C s 43 -12.312451 2 C s
159 -12.312215 6 C s 14 10.872635 1 C s
102 -8.876330 4 C px 132 -6.764771 5 C py
74 6.427476 3 C py 44 -4.954478 2 C px
160 -4.971311 6 C px 208 4.639287 8 Na s
Vector 77 Occ=0.000000D+00 E= 2.874748D-01
MO Center= 1.8D+00, 9.3D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.879621 1 C s 101 40.207861 4 C s
72 -21.467531 3 C s 102 -21.277473 4 C px
130 -21.140888 5 C s 43 -20.490070 2 C s
159 -20.590550 6 C s 15 14.156896 1 C px
45 8.615423 2 C py 74 8.432828 3 C py
Vector 78 Occ=0.000000D+00 E= 3.018572D-01
MO Center= -9.7D-02, -5.2D-03, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -48.226617 5 C s 72 47.852746 3 C s
16 -43.260213 1 C py 160 33.578485 6 C px
44 -31.872007 2 C px 159 -20.111967 6 C s
43 19.960931 2 C s 45 -17.000325 2 C py
161 -13.858725 6 C py 132 13.210099 5 C py
Vector 79 Occ=0.000000D+00 E= 3.140449D-01
MO Center= -1.2D+00, -1.1D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.636186 1 C s 101 -30.955590 4 C s
130 -22.694715 5 C s 72 -19.947306 3 C s
159 18.079745 6 C s 43 17.031316 2 C s
160 15.170346 6 C px 45 14.871290 2 C py
161 -14.721838 6 C py 131 14.458891 5 C px
Vector 80 Occ=0.000000D+00 E= 3.158474D-01
MO Center= 1.3D+00, 1.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.486082 3 C s 130 -44.326574 5 C s
73 -26.857557 3 C px 16 -25.268332 1 C py
131 25.345435 5 C px 160 25.342630 6 C px
44 -24.614453 2 C px 43 -22.580412 2 C s
159 20.801804 6 C s 45 -17.815765 2 C py
Vector 81 Occ=0.000000D+00 E= 3.195201D-01
MO Center= 2.3D-01, 2.4D-02, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.637371 4 C s 159 -13.761061 6 C s
43 -13.542355 2 C s 97 -10.748104 4 C s
15 9.296028 1 C px 14 8.379845 1 C s
244 6.092724 9 H s 132 -5.684380 5 C py
73 -5.645271 3 C px 131 -5.453411 5 C px
Vector 82 Occ=0.000000D+00 E= 3.267024D-01
MO Center= -7.5D-01, -1.0D-02, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.699037 1 C s 161 -10.751755 6 C py
130 -10.594962 5 C s 45 10.307605 2 C py
15 9.556002 1 C px 72 -9.026747 3 C s
254 -7.411124 10 H s 284 -7.284394 13 H s
74 -6.755325 3 C py 132 6.762056 5 C py
Vector 83 Occ=0.000000D+00 E= 3.293693D-01
MO Center= -2.1D-01, -4.9D-02, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.887223 3 C s 130 -28.384189 5 C s
44 -23.651770 2 C px 160 23.741012 6 C px
16 -21.074437 1 C py 159 17.441853 6 C s
73 -16.313885 3 C px 43 -16.196056 2 C s
131 16.074650 5 C px 103 11.316412 4 C py
Vector 84 Occ=0.000000D+00 E= 3.340038D-01
MO Center= 8.2D-01, 5.9D-02, -6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.608818 4 C s 14 24.096336 1 C s
43 -12.362272 2 C s 159 -12.064874 6 C s
15 11.858814 1 C px 130 -10.014187 5 C s
72 -9.163409 3 C s 102 -6.671231 4 C px
74 6.262669 3 C py 244 6.022379 9 H s
Vector 85 Occ=0.000000D+00 E= 3.423215D-01
MO Center= 1.0D-01, -1.3D-02, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.511533 2 C s 159 -44.309292 6 C s
130 25.955464 5 C s 72 -25.759476 3 C s
131 -25.523294 5 C px 73 25.009773 3 C px
103 -23.450223 4 C py 44 20.113421 2 C px
160 -19.688214 6 C px 16 10.091457 1 C py
Vector 86 Occ=0.000000D+00 E= 3.584910D-01
MO Center= 2.1D+00, 1.1D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.545271 1 C s 101 9.971084 4 C s
130 -7.851538 5 C s 72 -7.614953 3 C s
159 -4.999340 6 C s 43 -4.963195 2 C s
189 4.278878 7 O px 97 4.024238 4 C s
191 -3.740405 7 O pz 102 -3.297967 4 C px
Vector 87 Occ=0.000000D+00 E= 3.759897D-01
MO Center= -3.7D-01, -1.6D-02, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.767037 1 C s 101 31.163841 4 C s
130 -24.417496 5 C s 72 -23.860477 3 C s
15 22.119786 1 C px 43 -13.730670 2 C s
159 -13.566982 6 C s 45 11.142699 2 C py
161 -10.923862 6 C py 244 10.423689 9 H s
Vector 88 Occ=0.000000D+00 E= 3.849026D-01
MO Center= -8.7D-01, -4.9D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.981462 2 C s 159 -22.384964 6 C s
131 -17.728588 5 C px 73 16.827921 3 C px
103 -16.128873 4 C py 130 15.524014 5 C s
72 -15.361109 3 C s 44 11.983213 2 C px
160 -11.296386 6 C px 16 10.617049 1 C py
Vector 89 Occ=0.000000D+00 E= 3.912060D-01
MO Center= 2.2D+00, 1.1D-01, -1.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.878157 4 C s 159 -10.759002 6 C s
43 -9.400049 2 C s 131 -5.767922 5 C px
208 -5.558242 8 Na s 188 -5.138934 7 O s
14 -4.994643 1 C s 73 -5.017470 3 C px
160 -4.944963 6 C px 44 -4.286743 2 C px
Vector 90 Occ=0.000000D+00 E= 4.127004D-01
MO Center= 5.9D-01, 2.4D-02, 9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.146043 4 C s 14 11.625481 1 C s
188 -6.683516 7 O s 159 -5.719211 6 C s
43 -5.420641 2 C s 161 -4.954596 6 C py
45 4.416982 2 C py 130 -3.982300 5 C s
10 3.541208 1 C s 284 -3.558246 13 H s
Vector 91 Occ=0.000000D+00 E= 4.186004D-01
MO Center= -3.5D-01, -1.8D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.773112 2 C s 159 -10.308995 6 C s
45 -8.342280 2 C py 161 -8.248186 6 C py
126 4.771096 5 C s 68 -4.685418 3 C s
254 4.427972 10 H s 103 -4.368434 4 C py
284 -4.213879 13 H s 39 -2.863743 2 C s
Vector 92 Occ=0.000000D+00 E= 4.480791D-01
MO Center= -7.1D-01, -2.9D-02, 4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.089074 4 C s 14 23.085067 1 C s
159 -12.701890 6 C s 43 -12.159034 2 C s
72 -9.644899 3 C s 102 -9.602271 4 C px
130 -8.951087 5 C s 15 8.523966 1 C px
161 -6.771464 6 C py 45 6.682436 2 C py
Vector 93 Occ=0.000000D+00 E= 4.518481D-01
MO Center= 1.7D+00, 8.9D-02, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.576537 3 C s 130 -28.530102 5 C s
16 -18.098905 1 C py 160 17.468622 6 C px
44 -16.326649 2 C px 73 -16.380607 3 C px
131 15.935782 5 C px 159 11.700901 6 C s
43 -11.598575 2 C s 45 -9.856395 2 C py
Vector 94 Occ=0.000000D+00 E= 4.557452D-01
MO Center= -5.5D-01, -3.6D-02, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.915446 1 C s 101 12.642745 4 C s
102 -9.212275 4 C px 130 -6.361953 5 C s
188 6.341103 7 O s 15 5.855502 1 C px
43 -5.278116 2 C s 161 -4.475474 6 C py
159 -4.374226 6 C s 72 -3.956267 3 C s
Vector 95 Occ=0.000000D+00 E= 4.704816D-01
MO Center= 1.6D+00, 7.6D-02, -5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.846762 4 C s 14 23.512920 1 C s
102 -15.646630 4 C px 159 -12.649111 6 C s
43 -12.366167 2 C s 72 -10.021051 3 C s
130 -9.839973 5 C s 104 6.057497 4 C pz
45 5.814308 2 C py 161 -5.789812 6 C py
Vector 96 Occ=0.000000D+00 E= 4.862972D-01
MO Center= -7.0D-01, -3.4D-02, 4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.650709 5 C s 72 11.502647 3 C s
16 -8.109955 1 C py 159 -6.281111 6 C s
43 6.184041 2 C s 160 6.174725 6 C px
44 -5.717778 2 C px 39 -5.156241 2 C s
155 5.119241 6 C s 126 4.994662 5 C s
Vector 97 Occ=0.000000D+00 E= 5.152256D-01
MO Center= -8.2D-01, -4.2D-02, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.246475 1 C s 97 8.470205 4 C s
72 -6.841304 3 C s 130 -6.779549 5 C s
188 -6.424130 7 O s 10 -4.905669 1 C s
244 -3.863360 9 H s 101 3.726570 4 C s
243 -3.555247 9 H s 45 3.500742 2 C py
center of mass
--------------
x = 0.55924262 y = 0.02723287 z = -0.14166341
moments of inertia (a.u.)
------------------
679.391429467471 -56.835624269720 717.182899748516
-56.835624269720 1833.864142106753 36.601976315097
717.182899748516 36.601976315097 1786.548968454867
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.404962 -9.930145 -9.930145 23.265251
1 0 1 0 0.170558 -0.475436 -0.475436 1.121431
1 0 0 1 -2.338530 0.565192 0.565192 -3.468913
2 2 0 0 -10.589449 -389.154793 -389.154793 767.720137
2 1 1 0 1.155257 -13.596859 -13.596859 28.348974
2 1 0 1 -16.027871 175.496330 175.496330 -367.020532
2 0 2 0 -33.957467 -112.214882 -112.214882 190.472296
2 0 1 1 -0.808671 9.009501 9.009501 -18.827672
2 0 0 2 -28.397641 -105.959805 -105.959805 183.521969
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.115094 -0.207278 1.815901 -0.001427 -0.000336 -0.000652
2 C -2.955183 2.120549 1.383494 0.000857 0.001666 0.001079
3 C -0.488538 2.253670 0.499607 -0.000114 -0.000872 -0.001090
4 C 0.938721 0.049237 0.005499 0.002352 0.000968 0.001136
5 C -0.252200 -2.289088 0.512930 0.000181 0.000173 -0.001390
6 C -2.718737 -2.403712 1.396407 0.001368 -0.000780 0.000967
7 O 3.232982 0.157119 -0.916190 -0.001350 -0.000738 -0.000982
8 Na 6.123213 0.304148 -3.284033 -0.001493 -0.000081 0.000684
9 H -6.046110 -0.307210 2.475962 -0.000144 -0.000040 -0.000247
10 H -4.000811 3.850420 1.709039 -0.000283 -0.000071 -0.000412
11 H 0.398936 4.070544 0.178606 0.000103 0.000176 0.000646
12 H 0.821213 -4.005037 0.205617 0.000227 -0.000129 0.000700
13 H -3.580990 -4.230133 1.732721 -0.000278 0.000063 -0.000438
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 167.11 |
----------------------------------------
| WALL | 0.15 | 167.59 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -469.30286156 -9.0D-05 0.00137 0.00032 0.01089 0.03042 28187.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39518 0.00093
2 Stretch 1 6 1.39507 0.00081
3 Stretch 1 9 1.08119 0.00006
4 Stretch 2 3 1.38835 0.00008
5 Stretch 2 10 1.08343 0.00002
6 Stretch 3 4 1.41408 0.00005
7 Stretch 3 11 1.08342 0.00010
8 Stretch 4 5 1.41435 -0.00017
9 Stretch 4 7 1.30962 -0.00115
10 Stretch 4 8 3.25196 -0.00137
11 Stretch 5 6 1.38776 -0.00009
12 Stretch 5 12 1.08335 0.00012
13 Stretch 6 13 1.08351 -0.00001
14 Stretch 7 8 1.97871 -0.00028
15 Bend 1 2 3 120.90898 -0.00039
16 Bend 1 2 10 119.68516 0.00012
17 Bend 1 6 5 121.02126 -0.00003
18 Bend 1 6 13 119.60311 -0.00006
19 Bend 2 1 6 118.45613 -0.00033
20 Bend 2 1 9 120.79479 0.00018
21 Bend 2 3 4 121.50636 0.00020
22 Bend 2 3 11 120.35712 -0.00020
23 Bend 3 2 10 119.39700 0.00027
24 Bend 3 4 5 116.65606 0.00041
25 Bend 3 4 7 121.87337 0.00001
26 Bend 3 4 8 121.02160 -0.00000
27 Bend 4 3 11 118.13577 -0.00000
28 Bend 4 5 6 121.41816 0.00014
29 Bend 4 5 12 118.11090 -0.00001
30 Bend 4 7 8 162.57421 0.00013
31 Bend 4 8 7 6.92685 -0.00011
32 Bend 5 4 7 121.46070 -0.00043
33 Bend 5 4 8 120.91933 -0.00043
34 Bend 5 6 13 119.36663 0.00009
35 Bend 6 1 9 120.74708 0.00015
36 Bend 6 5 12 120.46949 -0.00012
37 Bend 7 4 8 10.49894 -0.00002
38 Torsion 1 2 3 4 -0.01040 -0.00011
39 Torsion 1 2 3 11 -179.69135 -0.00013
40 Torsion 1 6 5 4 0.01353 0.00010
41 Torsion 1 6 5 12 179.56648 0.00009
42 Torsion 2 1 6 5 -1.49328 -0.00027
43 Torsion 2 1 6 13 179.60511 0.00002
44 Torsion 2 3 4 5 -1.43211 -0.00008
45 Torsion 2 3 4 7 177.44034 -0.00028
46 Torsion 2 3 4 8 165.16771 -0.00025
47 Torsion 3 2 1 6 1.49088 0.00027
48 Torsion 3 2 1 9 -179.02077 0.00021
49 Torsion 3 4 5 6 1.43010 0.00008
50 Torsion 3 4 5 12 -178.13305 0.00009
51 Torsion 3 4 7 8 -88.57721 0.00010
52 Torsion 3 4 8 7 97.84367 0.00008
53 Torsion 4 3 2 10 -178.92417 0.00018
54 Torsion 4 5 6 13 178.91770 -0.00019
55 Torsion 5 4 3 11 178.25569 -0.00006
56 Torsion 5 4 7 8 90.24141 -0.00011
57 Torsion 5 4 8 7 -96.12719 0.00001
58 Torsion 5 6 1 9 179.01811 -0.00021
59 Torsion 6 1 2 10 -179.59844 -0.00002
60 Torsion 6 5 4 7 -177.44735 0.00028
61 Torsion 6 5 4 8 -165.18434 0.00020
62 Torsion 7 4 3 11 -2.87186 -0.00027
63 Torsion 7 4 5 12 2.98950 0.00029
64 Torsion 8 4 3 11 -15.14448 -0.00024
65 Torsion 8 4 5 12 15.25251 0.00021
66 Torsion 9 1 2 10 -0.11009 -0.00008
67 Torsion 9 1 6 13 0.11651 0.00008
68 Torsion 10 2 3 11 1.39488 0.00017
69 Torsion 12 5 6 13 -1.52936 -0.00020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.28288E-07
Largest S eigenvalue : 6.97219E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.28D-07 6.97D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 28118.5
Time prior to 1st pass: 28118.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3026414107 -8.05D+02 4.07D-04 1.62D-03 28182.7
d= 0,ls=0.0,diis 2 -469.3029183174 -2.77D-04 7.00D-05 6.00D-05 28246.8
d= 0,ls=0.0,diis 3 -469.3029076919 1.06D-05 3.55D-05 1.76D-04 28311.0
d= 0,ls=0.0,diis 4 -469.3029268341 -1.91D-05 8.76D-06 5.43D-06 28375.1
d= 0,ls=0.0,diis 5 -469.3029274734 -6.39D-07 2.58D-06 2.37D-07 28439.2
Total DFT energy = -469.302927473448
One electron energy = -1311.627449113287
Coulomb energy = 564.495315855194
Exchange-Corr. energy = -57.625714256585
Nuclear repulsion energy = 335.454920041230
Numeric. integr. density = 59.999965096349
Total iterative time = 320.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.245675D+00
MO Center= 3.3D+00, 1.7D-01, -1.7D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658482 8 Na s 207 0.455521 8 Na s
205 -0.276319 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.182588D+00
MO Center= 3.3D+00, 1.7D-01, -1.7D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.533085 8 Na pz 212 0.398044 8 Na pz
213 0.344096 8 Na px 210 0.256691 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.182429D+00
MO Center= 3.3D+00, 1.7D-01, -1.7D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633950 8 Na py 211 0.473263 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.180675D+00
MO Center= 3.3D+00, 1.7D-01, -1.7D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.528931 8 Na px 210 0.396198 8 Na px
215 -0.340847 8 Na pz 212 -0.255453 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.383123D-01
MO Center= 1.3D+00, 6.2D-02, -3.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474219 7 O s 184 0.372532 7 O s
93 0.198874 4 C s 176 -0.163791 7 O s
Vector 14 Occ=2.000000D+00 E=-7.964518D-01
MO Center= -1.0D+00, -5.1D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234803 2 C s 151 0.234762 6 C s
6 0.232467 1 C s 64 0.180909 3 C s
122 0.180384 5 C s
Vector 15 Occ=2.000000D+00 E=-7.000897D-01
MO Center= -8.6D-01, -4.2D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254304 2 C s 151 -0.254696 6 C s
64 0.247253 3 C s 122 -0.246575 5 C s
Vector 16 Occ=2.000000D+00 E=-6.745357D-01
MO Center= -8.3D-01, -4.3D-02, 4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.290048 1 C s 93 -0.228083 4 C s
122 -0.190760 5 C s 64 -0.189762 3 C s
180 0.163832 7 O s
Vector 17 Occ=2.000000D+00 E=-5.611218D-01
MO Center= -7.5D-01, -3.5D-02, 4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208082 2 C s 151 -0.206192 6 C s
64 -0.202804 3 C s 122 0.203279 5 C s
Vector 18 Occ=2.000000D+00 E=-5.407704D-01
MO Center= -8.0D-01, -4.3D-02, 4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.241415 4 C s 6 0.218272 1 C s
Vector 19 Occ=2.000000D+00 E=-4.668456D-01
MO Center= -1.0D+00, -4.9D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.150951 1 C px
Vector 20 Occ=2.000000D+00 E=-4.166375D-01
MO Center= -2.9D-01, -2.2D-02, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.170314 7 O px 93 0.160276 4 C s
Vector 21 Occ=2.000000D+00 E=-4.149419D-01
MO Center= -6.8D-01, -2.7D-02, 4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185833 4 C py 8 0.167765 1 C py
152 0.157958 6 C px 36 -0.153289 2 C px
Vector 22 Occ=2.000000D+00 E=-3.801613D-01
MO Center= -8.4D-02, -4.7D-03, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.201718 7 O px 94 0.193247 4 C px
185 -0.179961 7 O px
Vector 23 Occ=2.000000D+00 E=-3.757717D-01
MO Center= -8.9D-01, -4.6D-02, 5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154867 6 C py
Vector 24 Occ=2.000000D+00 E=-3.465923D-01
MO Center= 2.1D-01, 8.7D-03, 8.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.204330 4 C pz 183 0.181269 7 O pz
187 0.162171 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.191055D-01
MO Center= -1.2D+00, -6.5D-02, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173066 1 C px 152 -0.156196 6 C px
36 -0.152806 2 C px
Vector 26 Occ=2.000000D+00 E=-3.073941D-01
MO Center= -6.9D-01, -3.5D-02, 4.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182152 1 C py 37 -0.154770 2 C py
153 -0.150792 6 C py
Vector 27 Occ=2.000000D+00 E=-2.792371D-01
MO Center= -3.9D-01, -2.1D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.222535 7 O pz 187 0.208644 7 O pz
9 -0.179899 1 C pz 179 0.153932 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.147758D-01
MO Center= 1.3D+00, 6.1D-02, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.385956 7 O py 182 0.374804 7 O py
99 -0.265796 4 C py 178 0.262844 7 O py
190 0.153342 7 O py
Vector 29 Occ=2.000000D+00 E=-2.110456D-01
MO Center= -8.6D-01, -4.3D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.189045 2 C pz 154 -0.189275 6 C pz
67 0.187024 3 C pz 125 -0.186592 5 C pz
42 0.159172 2 C pz 158 -0.159525 6 C pz
71 0.156635 3 C pz 129 -0.156368 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.604253D-01
MO Center= -1.5D-01, -1.0D-02, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.217397 7 O pz 187 0.218098 7 O pz
9 0.192279 1 C pz 13 0.187073 1 C pz
67 -0.151459 3 C pz 125 -0.152070 5 C pz
179 0.150658 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.685074D-02
MO Center= 4.0D+00, 2.2D-01, -2.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.050589 8 Na s 209 0.358530 8 Na s
14 -0.229713 1 C s 101 -0.223788 4 C s
207 -0.206964 8 Na s
Vector 32 Occ=0.000000D+00 E=-8.952926D-03
MO Center= 3.7D+00, 2.0D-01, -2.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.248726 2 C s 159 -1.252731 6 C s
264 -0.832522 11 H s 274 0.832433 12 H s
130 -0.805782 5 C s 74 0.776655 3 C py
72 0.766139 3 C s 132 0.756814 5 C py
16 -0.714749 1 C py 45 -0.689266 2 C py
Vector 33 Occ=0.000000D+00 E=-7.840296D-03
MO Center= 3.5D+00, 1.9D-01, -1.9D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.233991 1 C s 101 0.841859 4 C s
102 -0.726287 4 C px 72 -0.504097 3 C s
130 -0.505594 5 C s 43 -0.456276 2 C s
159 -0.410908 6 C s 224 0.353952 8 Na pz
221 0.344878 8 Na pz 228 0.279224 8 Na pz
Vector 34 Occ=0.000000D+00 E=-9.854506D-04
MO Center= 6.6D+00, 3.6D-01, -3.9D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.772185 1 C s 102 -1.136473 4 C px
209 0.981770 8 Na s 225 -0.955118 8 Na s
101 0.816364 4 C s 226 -0.755700 8 Na px
130 -0.738882 5 C s 72 -0.715088 3 C s
208 0.652229 8 Na s 161 -0.575194 6 C py
Vector 35 Occ=0.000000D+00 E= 6.132128D-03
MO Center= 6.9D-01, 2.5D-02, -9.3D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.815920 1 C s 225 1.136341 8 Na s
102 -1.117791 4 C px 130 -1.025608 5 C s
72 -1.017789 3 C s 101 1.007189 4 C s
43 -0.873489 2 C s 159 -0.836192 6 C s
15 0.728605 1 C px 244 0.521917 9 H s
Vector 36 Occ=0.000000D+00 E= 1.820059D-02
MO Center= 3.1D+00, 1.7D-01, -1.6D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.665947 8 Na py 130 -1.575680 5 C s
72 1.555548 3 C s 223 1.417589 8 Na py
159 1.067197 6 C s 43 -1.027693 2 C s
73 -1.017200 3 C px 131 1.006446 5 C px
160 0.939589 6 C px 44 -0.887232 2 C px
Vector 37 Occ=0.000000D+00 E= 1.935218D-02
MO Center= 3.3D+00, 1.8D-01, -1.6D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.250309 8 Na pz 226 1.116543 8 Na px
222 -1.033467 8 Na px 14 -1.008619 1 C s
101 -0.894894 4 C s 224 -0.879219 8 Na pz
102 0.516707 4 C px 130 0.425587 5 C s
43 0.423357 2 C s 159 0.410536 6 C s
Vector 38 Occ=0.000000D+00 E= 2.376141D-02
MO Center= 9.4D-01, 4.6D-02, -7.2D-01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.525647 1 C s 102 -2.162743 4 C px
72 -1.500962 3 C s 130 -1.489208 5 C s
244 -1.410752 9 H s 222 -1.384500 8 Na px
224 1.312619 8 Na pz 45 1.255939 2 C py
161 -1.211922 6 C py 209 1.107649 8 Na s
Vector 39 Occ=0.000000D+00 E= 3.018219D-02
MO Center= -7.8D-01, -3.7D-02, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.578604 3 C pz 133 0.579719 5 C pz
46 0.561028 2 C pz 162 -0.551810 6 C pz
131 0.276194 5 C px 73 -0.274220 3 C px
44 0.272156 2 C px 42 0.263356 2 C pz
71 -0.263007 3 C pz 129 0.264036 5 C pz
Vector 40 Occ=0.000000D+00 E= 3.509998D-02
MO Center= -3.2D-01, 5.1D-02, 1.3D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.746931 2 C s 159 -3.681625 6 C s
264 -3.219910 11 H s 254 -3.200786 10 H s
274 3.188360 12 H s 284 3.086429 13 H s
130 -2.729309 5 C s 16 -2.708291 1 C py
72 2.690031 3 C s 44 -2.591111 2 C px
Vector 41 Occ=0.000000D+00 E= 3.666137D-02
MO Center= 9.4D-01, 6.9D-03, -5.6D-01, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 3.294274 9 H s 14 -2.832550 1 C s
159 -2.637864 6 C s 43 -2.451584 2 C s
284 2.102540 13 H s 15 2.013687 1 C px
254 1.946298 10 H s 101 1.913744 4 C s
226 1.579419 8 Na px 222 -1.554597 8 Na px
Vector 42 Occ=0.000000D+00 E= 4.743556D-02
MO Center= -2.2D-01, -2.4D-02, 3.4D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.899621 4 C s 14 7.630520 1 C s
15 6.114699 1 C px 264 -5.291804 11 H s
274 -5.267649 12 H s 43 -5.083876 2 C s
159 -5.024916 6 C s 244 4.948521 9 H s
74 4.102943 3 C py 132 -3.972834 5 C py
Vector 43 Occ=0.000000D+00 E= 5.083779D-02
MO Center= -5.8D-01, -3.2D-02, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.579049 4 C s 17 -1.022356 1 C pz
104 -0.973874 4 C pz 244 0.889053 9 H s
14 -0.741666 1 C s 102 0.657411 4 C px
264 -0.638117 11 H s 222 -0.592158 8 Na px
130 0.586291 5 C s 274 -0.587517 12 H s
Vector 44 Occ=0.000000D+00 E= 5.840795D-02
MO Center= -6.3D-01, -2.9D-02, 4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.189039 2 C s 159 -10.121503 6 C s
264 -7.369153 11 H s 274 7.349667 12 H s
131 -7.119450 5 C px 73 6.656513 3 C px
103 -6.149223 4 C py 254 5.560546 10 H s
284 -5.459770 13 H s 44 5.104213 2 C px
Vector 45 Occ=0.000000D+00 E= 6.258785D-02
MO Center= 2.1D+00, 9.3D-02, -1.3D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.876651 1 C s 101 5.067345 4 C s
102 -4.596624 4 C px 244 4.300795 9 H s
15 4.051876 1 C px 72 -3.640493 3 C s
130 -3.647763 5 C s 284 -3.652285 13 H s
254 -3.525162 10 H s 161 -3.261036 6 C py
Vector 46 Occ=0.000000D+00 E= 7.950019D-02
MO Center= 3.7D+00, 2.4D-01, -2.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.798122 8 Na py 43 2.552907 2 C s
159 -2.283191 6 C s 72 -1.838612 3 C s
220 1.653768 8 Na py 130 1.478212 5 C s
227 1.387490 8 Na py 73 1.303523 3 C px
264 1.144853 11 H s 131 -1.132859 5 C px
Vector 47 Occ=0.000000D+00 E= 8.037851D-02
MO Center= 4.0D-01, -1.3D-02, -9.2D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 4.494808 13 H s 254 4.443334 10 H s
244 -4.180632 9 H s 14 -4.007513 1 C s
274 -3.954600 12 H s 264 -3.860520 11 H s
101 3.623005 4 C s 130 3.426106 5 C s
161 3.357571 6 C py 45 -3.304363 2 C py
Vector 48 Occ=0.000000D+00 E= 8.136031D-02
MO Center= 2.9D+00, 1.5D-01, -9.0D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.911522 9 H s 284 -2.776495 13 H s
254 -2.758741 10 H s 274 2.363034 12 H s
264 2.334665 11 H s 14 2.285931 1 C s
130 -2.189733 5 C s 72 -2.177025 3 C s
101 -2.165595 4 C s 15 2.114447 1 C px
Vector 49 Occ=0.000000D+00 E= 9.240395D-02
MO Center= 8.1D-01, 5.0D-02, 1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.161349 1 C s 102 -7.135797 4 C px
130 -6.652691 5 C s 72 -6.410502 3 C s
104 3.350169 4 C pz 131 3.240971 5 C px
73 3.082436 3 C px 45 2.957046 2 C py
161 -2.905820 6 C py 43 -2.648722 2 C s
Vector 50 Occ=0.000000D+00 E= 9.782208D-02
MO Center= -9.7D-01, -4.6D-02, -6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.908771 4 C s 14 2.969183 1 C s
254 -1.739065 10 H s 284 -1.715876 13 H s
43 -1.577193 2 C s 244 1.525633 9 H s
15 1.427889 1 C px 159 -1.394482 6 C s
208 -1.370522 8 Na s 17 -1.098190 1 C pz
Vector 51 Occ=0.000000D+00 E= 1.057103D-01
MO Center= 2.6D+00, 1.4D-01, -1.6D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.383808 4 C s 14 10.792565 1 C s
43 -6.166165 2 C s 159 -6.010341 6 C s
102 -5.827109 4 C px 130 -4.795417 5 C s
72 -4.764529 3 C s 209 3.988467 8 Na s
15 3.031291 1 C px 188 3.040958 7 O s
Vector 52 Occ=0.000000D+00 E= 1.102845D-01
MO Center= -3.9D-01, -2.5D-02, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.323105 6 C s 43 3.282499 2 C s
103 -1.356108 4 C py 75 -1.197259 3 C pz
133 1.187208 5 C pz 45 -1.069505 2 C py
161 -1.070846 6 C py 74 0.937152 3 C py
132 0.864618 5 C py 264 -0.860943 11 H s
Vector 53 Occ=0.000000D+00 E= 1.193294D-01
MO Center= 1.6D-01, 1.1D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.194884 1 C s 101 8.437502 4 C s
130 -6.641280 5 C s 102 -6.548118 4 C px
72 -6.490851 3 C s 43 -3.732732 2 C s
45 3.741938 2 C py 15 3.655431 1 C px
161 -3.648396 6 C py 159 -3.626134 6 C s
Vector 54 Occ=0.000000D+00 E= 1.305610D-01
MO Center= -8.7D-01, -5.3D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.622259 2 C px 160 -3.499866 6 C px
43 3.261347 2 C s 103 -3.201908 4 C py
130 2.884061 5 C s 159 -2.877678 6 C s
72 -2.781876 3 C s 254 1.798152 10 H s
284 -1.734251 13 H s 46 -1.099350 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.368349D-01
MO Center= -9.8D-01, -4.3D-02, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.060962 4 C s 43 -20.261122 2 C s
159 -20.120316 6 C s 15 9.237991 1 C px
14 8.881554 1 C s 132 -7.929982 5 C py
244 7.762469 9 H s 74 7.281001 3 C py
73 -6.311266 3 C px 131 -5.611437 5 C px
Vector 56 Occ=0.000000D+00 E= 1.466667D-01
MO Center= 1.1D-01, 5.8D-04, -1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.570486 3 C s 130 -8.402244 5 C s
16 -6.329784 1 C py 160 5.852551 6 C px
44 -5.780841 2 C px 46 3.824129 2 C pz
162 -3.788397 6 C pz 132 3.568136 5 C py
74 3.316444 3 C py 73 -2.653443 3 C px
Vector 57 Occ=0.000000D+00 E= 1.479115D-01
MO Center= -1.2D+00, 1.3D-01, 5.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 7.969124 2 C px 160 -7.606009 6 C px
254 7.229151 10 H s 16 7.079108 1 C py
130 6.923794 5 C s 284 -6.738455 13 H s
72 -6.226495 3 C s 161 -4.791026 6 C py
45 -4.632589 2 C py 264 3.499916 11 H s
Vector 58 Occ=0.000000D+00 E= 1.486065D-01
MO Center= -1.6D+00, -2.4D-01, 6.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.502349 1 C s 101 7.572529 4 C s
161 -5.446060 6 C py 284 -5.164412 13 H s
45 5.135134 2 C py 254 -4.534861 10 H s
72 -4.414685 3 C s 244 -4.310833 9 H s
130 -3.747170 5 C s 102 -2.779948 4 C px
Vector 59 Occ=0.000000D+00 E= 1.489918D-01
MO Center= -8.8D-01, -5.7D-02, 8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 39.238722 1 C s 101 23.325335 4 C s
72 -17.709587 3 C s 130 -17.764708 5 C s
15 14.035685 1 C px 159 -11.553037 6 C s
43 -11.398099 2 C s 102 -11.224450 4 C px
244 8.328608 9 H s 45 8.020777 2 C py
Vector 60 Occ=0.000000D+00 E= 1.576613D-01
MO Center= -1.7D-01, 1.1D-01, 1.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.486583 2 C s 159 -46.630104 6 C s
73 25.358457 3 C px 131 -25.334419 5 C px
72 -21.565479 3 C s 130 21.554688 5 C s
103 -19.866989 4 C py 44 16.942803 2 C px
160 -16.661651 6 C px 264 -11.374017 11 H s
Vector 61 Occ=0.000000D+00 E= 1.596310D-01
MO Center= 2.1D-01, -1.0D-01, 9.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.973480 1 C s 15 9.373588 1 C px
101 8.319886 4 C s 274 -7.258929 12 H s
131 6.672900 5 C px 264 -6.612228 11 H s
244 5.244665 9 H s 73 4.722993 3 C px
74 4.406628 3 C py 102 -4.128275 4 C px
Vector 62 Occ=0.000000D+00 E= 1.611639D-01
MO Center= -6.1D-01, -4.1D-02, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.664592 1 C pz 102 2.920507 4 C px
131 -2.891410 5 C px 101 -2.838343 4 C s
274 2.477236 12 H s 73 -2.329674 3 C px
264 2.318314 11 H s 15 -1.931359 1 C px
244 -1.887347 9 H s 46 -1.874486 2 C pz
Vector 63 Occ=0.000000D+00 E= 1.680975D-01
MO Center= -6.3D-01, -2.8D-02, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.766742 2 C s 159 -3.651217 6 C s
74 -3.224612 3 C py 132 -3.130389 5 C py
103 2.492086 4 C py 68 -2.003013 3 C s
126 1.996513 5 C s 131 1.615982 5 C px
39 -1.546851 2 C s 155 1.531450 6 C s
Vector 64 Occ=0.000000D+00 E= 1.697205D-01
MO Center= -4.8D-01, -3.8D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.726810 4 C pz 133 -4.502468 5 C pz
75 -4.458589 3 C pz 162 3.913747 6 C pz
46 3.841210 2 C pz 17 -3.444815 1 C pz
15 -3.340340 1 C px 102 3.232904 4 C px
73 -2.911967 3 C px 131 -2.921626 5 C px
Vector 65 Occ=0.000000D+00 E= 1.829406D-01
MO Center= -3.9D-01, -5.4D-02, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 9.959981 3 C py 132 9.767156 5 C py
161 -9.361391 6 C py 45 -8.909161 2 C py
103 -7.677693 4 C py 274 7.074366 12 H s
264 -6.993916 11 H s 284 -4.848088 13 H s
254 4.757979 10 H s 43 4.719862 2 C s
Vector 66 Occ=0.000000D+00 E= 1.872574D-01
MO Center= -3.5D-01, 1.2D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.979337 1 C s 101 -13.915870 4 C s
72 -11.796186 3 C s 130 -11.751151 5 C s
45 9.676567 2 C py 161 -8.910439 6 C py
132 7.900975 5 C py 43 7.715729 2 C s
74 -7.656332 3 C py 159 7.128668 6 C s
Vector 67 Occ=0.000000D+00 E= 1.931038D-01
MO Center= 1.2D+00, 7.0D-02, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.202819 1 C py 72 -6.943023 3 C s
130 6.817668 5 C s 44 6.439630 2 C px
160 -6.235021 6 C px 103 -3.584474 4 C py
131 -3.319128 5 C px 73 3.216334 3 C px
75 -3.195217 3 C pz 133 3.135491 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.960195D-01
MO Center= -1.7D+00, -9.6D-02, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.779427 4 C s 14 -16.284935 1 C s
44 -11.832335 2 C px 160 -11.744385 6 C px
15 8.831452 1 C px 244 8.132307 9 H s
43 -8.046491 2 C s 159 -7.875066 6 C s
284 -7.881719 13 H s 254 -7.824725 10 H s
Vector 69 Occ=0.000000D+00 E= 2.144367D-01
MO Center= 3.4D-01, 2.8D-02, 4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.732736 1 C s 72 -23.158498 3 C s
130 -22.935315 5 C s 160 9.898308 6 C px
45 9.796149 2 C py 44 9.161423 2 C px
161 -8.744876 6 C py 15 7.443546 1 C px
73 7.035955 3 C px 131 6.254686 5 C px
Vector 70 Occ=0.000000D+00 E= 2.263612D-01
MO Center= -1.2D+00, -6.0D-02, 6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -73.897298 6 C s 43 73.203929 2 C s
16 -34.297431 1 C py 103 -22.081164 4 C py
45 -16.364876 2 C py 72 15.173673 3 C s
161 -15.036739 6 C py 130 -14.886005 5 C s
160 11.872732 6 C px 131 -11.170578 5 C px
Vector 71 Occ=0.000000D+00 E= 2.320849D-01
MO Center= -3.9D-01, -1.7D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.983776 1 C s 101 13.967147 4 C s
130 -10.594502 5 C s 72 -10.203417 3 C s
159 -7.433768 6 C s 43 -7.269156 2 C s
15 5.890484 1 C px 102 -5.364217 4 C px
162 -3.958664 6 C pz 46 -3.925898 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.372749D-01
MO Center= 2.9D-01, 1.3D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 73.357349 1 C s 101 48.973695 4 C s
130 -34.907572 5 C s 72 -33.864783 3 C s
43 -26.943991 2 C s 159 -26.693245 6 C s
102 -17.813499 4 C px 15 13.362695 1 C px
45 11.965549 2 C py 161 -11.646750 6 C py
Vector 73 Occ=0.000000D+00 E= 2.425167D-01
MO Center= -7.1D-01, -5.2D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -67.401461 5 C s 72 66.964100 3 C s
16 -45.343088 1 C py 160 45.002386 6 C px
44 -43.110459 2 C px 73 -35.238661 3 C px
131 34.943513 5 C px 159 32.321132 6 C s
43 -31.592281 2 C s 103 23.916943 4 C py
Vector 74 Occ=0.000000D+00 E= 2.495324D-01
MO Center= 1.4D+00, 8.6D-02, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.250363 4 C s 14 -30.135684 1 C s
43 -22.901696 2 C s 159 -20.854057 6 C s
73 -18.036110 3 C px 72 17.818055 3 C s
130 16.065317 5 C s 131 -15.765208 5 C px
44 -13.716424 2 C px 160 -13.430734 6 C px
Vector 75 Occ=0.000000D+00 E= 2.594213D-01
MO Center= 6.9D-01, 2.8D-02, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.818624 4 C s 43 -33.069355 2 C s
159 -32.240586 6 C s 73 -14.480675 3 C px
131 -13.573666 5 C px 160 -10.040502 6 C px
132 -9.698179 5 C py 44 -9.319010 2 C px
74 8.230849 3 C py 133 7.515567 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.642181D-01
MO Center= 8.7D-01, 5.4D-02, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.629229 4 C s 14 10.557454 1 C s
159 -10.565233 6 C s 43 -10.381406 2 C s
102 -8.721678 4 C px 132 -6.331607 5 C py
74 6.047969 3 C py 160 -4.850174 6 C px
208 4.362530 8 Na s 44 -4.331326 2 C px
Vector 77 Occ=0.000000D+00 E= 2.876856D-01
MO Center= 1.9D+00, 1.0D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 52.490910 1 C s 101 38.259663 4 C s
130 -22.483479 5 C s 102 -21.512936 4 C px
72 -21.364829 3 C s 159 -19.914986 6 C s
43 -19.589156 2 C s 15 14.194468 1 C px
131 9.293282 5 C px 161 -8.881754 6 C py
Vector 78 Occ=0.000000D+00 E= 3.024379D-01
MO Center= -2.1D-01, -8.4D-03, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -46.093270 3 C s 130 46.041409 5 C s
16 42.729587 1 C py 160 -32.811616 6 C px
44 31.248830 2 C px 159 20.919077 6 C s
43 -20.780095 2 C s 45 16.472018 2 C py
132 -13.240796 5 C py 161 13.229939 6 C py
Vector 79 Occ=0.000000D+00 E= 3.137243D-01
MO Center= -1.3D+00, -1.0D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.035012 1 C s 101 -31.247184 4 C s
130 -22.667466 5 C s 72 -19.953079 3 C s
159 17.913768 6 C s 43 17.308388 2 C s
160 15.230846 6 C px 45 14.947395 2 C py
161 -14.668243 6 C py 73 14.497501 3 C px
Vector 80 Occ=0.000000D+00 E= 3.167816D-01
MO Center= 1.4D+00, 1.3D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.958800 3 C s 130 -47.966961 5 C s
16 -29.213993 1 C py 73 -28.478381 3 C px
160 28.297098 6 C px 44 -27.806125 2 C px
131 26.336125 5 C px 43 -21.831912 2 C s
159 19.167145 6 C s 45 -18.899741 2 C py
Vector 81 Occ=0.000000D+00 E= 3.212702D-01
MO Center= -1.4D-01, 3.1D-02, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.347018 4 C s 159 -15.979530 6 C s
43 -14.989122 2 C s 15 10.710530 1 C px
97 -10.129473 4 C s 14 8.812182 1 C s
244 6.936917 9 H s 132 -6.512562 5 C py
44 -6.037148 2 C px 131 -5.993872 5 C px
Vector 82 Occ=0.000000D+00 E= 3.267247D-01
MO Center= -6.9D-01, -4.0D-02, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.881970 1 C s 161 -10.684444 6 C py
45 10.332963 2 C py 130 -9.728979 5 C s
72 -9.223740 3 C s 15 8.596571 1 C px
74 -7.517481 3 C py 132 7.341045 5 C py
284 -7.299109 13 H s 254 -7.234475 10 H s
Vector 83 Occ=0.000000D+00 E= 3.294137D-01
MO Center= -3.2D-01, -4.6D-02, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.887073 3 C s 130 -24.236345 5 C s
44 -21.567296 2 C px 160 21.615451 6 C px
16 -18.764442 1 C py 159 17.137248 6 C s
43 -14.965838 2 C s 73 -14.534219 3 C px
131 14.555963 5 C px 103 11.235308 4 C py
Vector 84 Occ=0.000000D+00 E= 3.354003D-01
MO Center= 1.1D+00, 6.7D-02, -7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.927866 4 C s 14 22.368040 1 C s
43 -11.700029 2 C s 15 10.888285 1 C px
159 -10.376410 6 C s 130 -9.419179 5 C s
72 -8.364462 3 C s 102 -6.311535 4 C px
74 5.524597 3 C py 244 5.516470 9 H s
Vector 85 Occ=0.000000D+00 E= 3.423729D-01
MO Center= 1.5D-01, -2.8D-02, 8.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.441297 2 C s 159 -44.736302 6 C s
72 -27.531749 3 C s 130 27.602924 5 C s
131 -26.635373 5 C px 73 26.457894 3 C px
103 -24.291218 4 C py 44 21.330438 2 C px
160 -20.938016 6 C px 16 11.558995 1 C py
Vector 86 Occ=0.000000D+00 E= 3.589906D-01
MO Center= 2.2D+00, 1.3D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.111063 1 C s 101 10.051259 4 C s
72 -9.841663 3 C s 130 -9.604348 5 C s
159 -5.442478 6 C s 189 4.638149 7 O px
97 4.584627 4 C s 43 -4.343677 2 C s
45 4.054612 2 C py 102 -3.903909 4 C px
Vector 87 Occ=0.000000D+00 E= 3.753195D-01
MO Center= -4.2D-01, -2.7D-02, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.288521 1 C s 101 30.975469 4 C s
130 -24.534680 5 C s 72 -24.008065 3 C s
15 22.351703 1 C px 43 -13.652527 2 C s
159 -13.585232 6 C s 161 -11.401730 6 C py
45 11.344101 2 C py 244 10.566192 9 H s
Vector 88 Occ=0.000000D+00 E= 3.850025D-01
MO Center= -8.8D-01, -4.9D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.596212 2 C s 159 -22.011030 6 C s
131 -17.492933 5 C px 73 16.582748 3 C px
103 -16.200427 4 C py 130 14.858794 5 C s
72 -14.607117 3 C s 44 11.705884 2 C px
160 -11.043364 6 C px 74 10.535793 3 C py
Vector 89 Occ=0.000000D+00 E= 3.951279D-01
MO Center= 2.2D+00, 1.2D-01, -1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.185150 4 C s 159 -9.772830 6 C s
43 -8.864280 2 C s 208 -5.466342 8 Na s
14 -5.256821 1 C s 131 -5.237470 5 C px
73 -4.843220 3 C px 188 -4.836992 7 O s
160 -4.314294 6 C px 44 -3.969065 2 C px
Vector 90 Occ=0.000000D+00 E= 4.128152D-01
MO Center= 5.6D-01, 2.8D-02, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.693155 4 C s 14 11.780288 1 C s
188 -6.676790 7 O s 43 -5.512553 2 C s
159 -5.244353 6 C s 161 -4.901423 6 C py
45 4.664333 2 C py 130 -4.062381 5 C s
10 3.573548 1 C s 254 -3.557735 10 H s
Vector 91 Occ=0.000000D+00 E= 4.186707D-01
MO Center= -3.6D-01, -2.6D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.596127 2 C s 159 -10.447770 6 C s
161 -8.433955 6 C py 45 -8.224203 2 C py
68 -4.692738 3 C s 126 4.682357 5 C s
103 -4.389098 4 C py 254 4.346550 10 H s
284 -4.340425 13 H s 39 -2.858832 2 C s
Vector 92 Occ=0.000000D+00 E= 4.474461D-01
MO Center= -6.5D-01, -3.1D-02, 3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.472569 4 C s 14 24.792707 1 C s
159 -13.266186 6 C s 43 -13.052502 2 C s
102 -10.700313 4 C px 130 -10.026993 5 C s
72 -9.815639 3 C s 15 8.979334 1 C px
161 -7.396597 6 C py 45 6.874190 2 C py
Vector 93 Occ=0.000000D+00 E= 4.522479D-01
MO Center= 1.7D+00, 1.3D-01, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.551237 3 C s 130 -27.662455 5 C s
16 -18.173120 1 C py 160 17.809534 6 C px
73 -16.753164 3 C px 44 -15.935154 2 C px
131 15.725033 5 C px 159 12.052803 6 C s
43 -11.457584 2 C s 45 -10.247418 2 C py
Vector 94 Occ=0.000000D+00 E= 4.544897D-01
MO Center= -2.3D-01, -5.8D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.649526 1 C s 130 -7.861573 5 C s
188 6.849605 7 O s 101 6.803248 4 C s
102 -6.305691 4 C px 44 -5.523341 2 C px
131 4.813499 5 C px 15 4.731643 1 C px
161 -4.227036 6 C py 43 -4.148626 2 C s
Vector 95 Occ=0.000000D+00 E= 4.703314D-01
MO Center= 1.3D+00, 6.4D-02, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.650872 4 C s 14 24.925647 1 C s
102 -16.844471 4 C px 159 -13.608379 6 C s
43 -13.117450 2 C s 72 -10.580021 3 C s
130 -9.941230 5 C s 104 6.624646 4 C pz
45 6.033562 2 C py 161 -6.029177 6 C py
Vector 96 Occ=0.000000D+00 E= 4.865950D-01
MO Center= -6.9D-01, -3.3D-02, 4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.799191 3 C s 130 -11.854437 5 C s
16 -8.389666 1 C py 160 6.386489 6 C px
159 -6.238537 6 C s 43 6.121806 2 C s
44 -5.942196 2 C px 39 -5.163504 2 C s
155 5.103052 6 C s 126 5.019834 5 C s
Vector 97 Occ=0.000000D+00 E= 5.140402D-01
MO Center= -9.1D-01, -4.3D-02, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.944449 1 C s 97 8.534185 4 C s
72 -6.633157 3 C s 130 -6.516525 5 C s
188 -6.389923 7 O s 10 -4.983235 1 C s
101 4.096691 4 C s 244 -3.811384 9 H s
243 -3.597305 9 H s 45 3.421105 2 C py
center of mass
--------------
x = 0.56755844 y = 0.02968041 z = -0.13658291
moments of inertia (a.u.)
------------------
671.520229114393 -60.049969589947 716.560999801341
-60.049969589947 1841.704440974512 38.019357078292
716.560999801341 38.019357078292 1802.411908849280
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.470005 -10.115528 -10.115528 23.701060
1 0 1 0 0.192607 -0.528368 -0.528368 1.249344
1 0 0 1 -2.251171 0.479181 0.479181 -3.209533
2 2 0 0 -9.733822 -392.702668 -392.702668 775.671514
2 1 1 0 1.318510 -14.333465 -14.333465 29.985440
2 1 0 1 -15.732131 175.575511 175.575511 -366.883153
2 0 2 0 -33.941836 -112.220880 -112.220880 190.499924
2 0 1 1 -0.857391 9.346041 9.346041 -19.549472
2 0 0 2 -28.912919 -104.366268 -104.366268 179.819618
Line search:
step= 1.00 grad=-7.9D-05 hess= 1.3D-05 energy= -469.302927 mode=downhill
new step= 3.09 predicted energy= -469.302983
--------
Step 28
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.16612026 -0.10846389 1.00344600
2 C 6.0000 -1.56144241 1.12046275 0.73983113
3 C 6.0000 -0.27260019 1.18728394 0.23383663
4 C 6.0000 0.47758236 0.01914786 -0.04557022
5 C 6.0000 -0.15128561 -1.21428043 0.24252069
6 C 6.0000 -1.44196333 -1.27029998 0.75094985
7 O 8.0000 1.68428050 0.07711310 -0.56476880
8 Na 11.0000 3.34729692 0.19033911 -1.61510087
9 H 1.0000 -3.18040631 -0.15972204 1.37157661
10 H 1.0000 -2.11659478 2.03416941 0.91599740
11 H 1.0000 0.19078033 2.14886477 0.04612637
12 H 1.0000 0.40365222 -2.12801599 0.06719225
13 H 1.0000 -1.90335511 -2.23356378 0.93686180
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 335.1518717440
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
24.5543622425 1.4654236792 -2.6388532389
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.92219E-07
Largest S eigenvalue : 6.61133E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.92D-07 6.61D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 28443.1
Time prior to 1st pass: 28443.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3017128981 -8.04D+02 1.02D-03 7.15D-03 28507.5
d= 0,ls=0.0,diis 2 -469.3029228029 -1.21D-03 1.39D-04 2.52D-04 28571.8
d= 0,ls=0.0,diis 3 -469.3028879924 3.48D-05 6.88D-05 6.62D-04 28636.1
d= 0,ls=0.0,diis 4 -469.3029574744 -6.95D-05 1.82D-05 2.91D-05 28700.5
d= 0,ls=0.0,diis 5 -469.3029609184 -3.44D-06 5.07D-06 1.06D-06 28764.9
d= 0,ls=0.0,diis 6 -469.3029610407 -1.22D-07 1.35D-06 2.15D-07 28829.3
Total DFT energy = -469.302961040734
One electron energy = -1311.035346300960
Coulomb energy = 564.205004819914
Exchange-Corr. energy = -57.624491303662
Nuclear repulsion energy = 335.151871743973
Numeric. integr. density = 59.999984712372
Total iterative time = 386.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.245249D+00
MO Center= 3.4D+00, 1.9D-01, -1.6D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658473 8 Na s 207 0.455507 8 Na s
205 -0.276316 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.182130D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.552929 8 Na pz 212 0.412771 8 Na pz
213 0.311422 8 Na px 210 0.232296 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.181999D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633786 8 Na py 211 0.473137 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.180340D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.548185 8 Na px 210 0.410652 8 Na px
215 -0.308362 8 Na pz 212 -0.231102 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.362216D-01
MO Center= 1.3D+00, 6.0D-02, -4.1D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474630 7 O s 184 0.373203 7 O s
93 0.199304 4 C s 176 -0.163910 7 O s
Vector 14 Occ=2.000000D+00 E=-7.967449D-01
MO Center= -1.0D+00, -5.1D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234940 2 C s 151 0.234721 6 C s
6 0.232857 1 C s 64 0.180838 3 C s
122 0.180012 5 C s
Vector 15 Occ=2.000000D+00 E=-7.000352D-01
MO Center= -8.7D-01, -4.1D-02, 4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254559 2 C s 151 -0.254903 6 C s
64 0.247478 3 C s 122 -0.246179 5 C s
Vector 16 Occ=2.000000D+00 E=-6.749168D-01
MO Center= -8.3D-01, -4.8D-02, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289352 1 C s 93 -0.228256 4 C s
122 -0.192190 5 C s 64 -0.189549 3 C s
180 0.163871 7 O s
Vector 17 Occ=2.000000D+00 E=-5.608741D-01
MO Center= -7.7D-01, -3.2D-02, 4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208083 2 C s 151 -0.205609 6 C s
64 -0.203989 3 C s 122 0.203538 5 C s
Vector 18 Occ=2.000000D+00 E=-5.408771D-01
MO Center= -8.0D-01, -4.8D-02, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.241821 4 C s 6 0.218461 1 C s
Vector 19 Occ=2.000000D+00 E=-4.670510D-01
MO Center= -1.0D+00, -4.9D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.150228 1 C px
Vector 20 Occ=2.000000D+00 E=-4.163807D-01
MO Center= -3.1D-01, -3.3D-02, 2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.169340 7 O px 93 0.159498 4 C s
Vector 21 Occ=2.000000D+00 E=-4.148272D-01
MO Center= -6.9D-01, -2.1D-02, 4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.186102 4 C py 8 0.167015 1 C py
152 0.155320 6 C px 36 -0.153533 2 C px
Vector 22 Occ=2.000000D+00 E=-3.801665D-01
MO Center= -8.5D-02, -8.7D-03, 1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.202030 7 O px 94 0.191623 4 C px
185 -0.181722 7 O px
Vector 23 Occ=2.000000D+00 E=-3.754740D-01
MO Center= -9.0D-01, -4.2D-02, 5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156076 6 C py
Vector 24 Occ=2.000000D+00 E=-3.458060D-01
MO Center= 1.7D-01, 5.6D-03, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.201976 4 C pz 183 0.178139 7 O pz
187 0.160084 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.191954D-01
MO Center= -1.2D+00, -7.3D-02, 6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171166 1 C px 152 -0.155614 6 C px
36 -0.151316 2 C px
Vector 26 Occ=2.000000D+00 E=-3.068513D-01
MO Center= -7.0D-01, -3.5D-02, 4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182049 1 C py 37 -0.154661 2 C py
153 -0.150768 6 C py
Vector 27 Occ=2.000000D+00 E=-2.789212D-01
MO Center= -3.7D-01, -2.0D-02, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.224163 7 O pz 187 0.211787 7 O pz
9 -0.178192 1 C pz 179 0.155179 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.149449D-01
MO Center= 1.3D+00, 6.0D-02, -4.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386781 7 O py 182 0.375542 7 O py
99 -0.270102 4 C py 178 0.263406 7 O py
190 0.155604 7 O py
Vector 29 Occ=2.000000D+00 E=-2.109664D-01
MO Center= -8.7D-01, -4.3D-02, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.188657 2 C pz 154 -0.188785 6 C pz
67 0.184093 3 C pz 125 -0.183103 5 C pz
42 0.159986 2 C pz 158 -0.160242 6 C pz
71 0.156654 3 C pz 129 -0.155962 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.607202D-01
MO Center= -1.5D-01, -1.4D-02, 1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.220454 7 O pz 183 0.217038 7 O pz
9 0.190448 1 C pz 13 0.187098 1 C pz
125 -0.151014 5 C pz 179 0.150576 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.629170D-02
MO Center= 4.2D+00, 2.5D-01, -2.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.073204 8 Na s 209 0.372730 8 Na s
207 -0.207584 8 Na s 189 -0.154953 7 O px
101 -0.151681 4 C s 97 -0.150751 4 C s
Vector 32 Occ=0.000000D+00 E=-8.698803D-03
MO Center= 3.8D+00, 2.3D-01, -1.9D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.232203 2 C s 159 -1.228304 6 C s
264 -0.827511 11 H s 274 0.828586 12 H s
130 -0.780334 5 C s 74 0.770746 3 C py
132 0.758402 5 C py 72 0.735564 3 C s
16 -0.698714 1 C py 45 -0.677540 2 C py
Vector 33 Occ=0.000000D+00 E=-7.880900D-03
MO Center= 3.6D+00, 2.1D-01, -1.8D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.955583 1 C s 101 0.735416 4 C s
102 -0.596411 4 C px 43 -0.418891 2 C s
130 -0.385415 5 C s 72 -0.373431 3 C s
224 0.368022 8 Na pz 159 -0.351315 6 C s
221 0.351408 8 Na pz 228 0.299091 8 Na pz
Vector 34 Occ=0.000000D+00 E=-8.969795D-04
MO Center= 6.8D+00, 4.1D-01, -3.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.861569 1 C s 102 -1.176514 4 C px
209 0.985074 8 Na s 225 -0.960601 8 Na s
101 0.912538 4 C s 226 -0.787048 8 Na px
130 -0.774861 5 C s 72 -0.722712 3 C s
208 0.649486 8 Na s 161 -0.605749 6 C py
Vector 35 Occ=0.000000D+00 E= 6.227139D-03
MO Center= 6.5D-01, 1.3D-02, -1.4D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.807602 1 C s 225 1.132064 8 Na s
102 -1.090243 4 C px 101 1.045463 4 C s
72 -1.008432 3 C s 130 -1.006682 5 C s
43 -0.914264 2 C s 159 -0.860142 6 C s
15 0.739904 1 C px 244 0.535887 9 H s
Vector 36 Occ=0.000000D+00 E= 1.836572D-02
MO Center= 3.2D+00, 1.9D-01, -1.6D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.670845 8 Na py 130 -1.550259 5 C s
72 1.528668 3 C s 223 1.434045 8 Na py
159 1.117125 6 C s 43 -1.043283 2 C s
73 -1.036973 3 C px 131 1.035888 5 C px
160 0.960601 6 C px 44 -0.892594 2 C px
Vector 37 Occ=0.000000D+00 E= 1.936224D-02
MO Center= 3.4D+00, 2.0D-01, -1.5D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.382801 8 Na pz 224 -1.028596 8 Na pz
226 0.965974 8 Na px 14 -0.855228 1 C s
222 -0.859420 8 Na px 101 -0.846809 4 C s
102 0.476919 4 C px 43 0.442249 2 C s
159 0.390611 6 C s 130 0.370495 5 C s
Vector 38 Occ=0.000000D+00 E= 2.379065D-02
MO Center= 8.7D-01, 4.2D-02, -5.7D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.414392 1 C s 102 -2.090296 4 C px
222 -1.517211 8 Na px 244 -1.458737 9 H s
72 -1.432772 3 C s 130 -1.400311 5 C s
45 1.218210 2 C py 161 -1.193527 6 C py
224 1.121257 8 Na pz 209 1.110226 8 Na s
Vector 39 Occ=0.000000D+00 E= 3.039425D-02
MO Center= -8.0D-01, -3.6D-02, 4.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.583605 3 C pz 133 0.577899 5 C pz
46 0.566506 2 C pz 162 -0.553832 6 C pz
73 -0.271354 3 C px 44 0.266079 2 C px
131 0.266338 5 C px 42 0.263003 2 C pz
71 -0.262671 3 C pz 129 0.262578 5 C pz
Vector 40 Occ=0.000000D+00 E= 3.513891D-02
MO Center= -3.1D-01, 1.1D-01, 1.5D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.827554 2 C s 159 -3.654992 6 C s
264 -3.253434 11 H s 254 -3.227820 10 H s
274 3.202127 12 H s 284 3.011006 13 H s
16 -2.734334 1 C py 130 -2.715499 5 C s
72 2.667257 3 C s 44 -2.584651 2 C px
Vector 41 Occ=0.000000D+00 E= 3.668211D-02
MO Center= 1.1D+00, -1.6D-02, -5.9D-01, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.374432 1 C s 244 -3.163241 9 H s
159 2.432639 6 C s 284 -2.216607 13 H s
43 2.034997 2 C s 254 -1.919620 10 H s
15 -1.789696 1 C px 222 1.654438 8 Na px
226 -1.650686 8 Na px 161 -1.458702 6 C py
Vector 42 Occ=0.000000D+00 E= 4.753521D-02
MO Center= -2.6D-01, -3.2D-02, 3.4D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.259952 4 C s 14 7.972302 1 C s
15 6.225827 1 C px 43 -5.360573 2 C s
159 -5.312140 6 C s 264 -5.329672 11 H s
274 -5.254220 12 H s 244 5.047883 9 H s
74 4.212503 3 C py 132 -3.979395 5 C py
Vector 43 Occ=0.000000D+00 E= 5.080681D-02
MO Center= -6.0D-01, -3.5D-02, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.661931 4 C s 17 -1.084480 1 C pz
244 0.949408 9 H s 264 -0.758002 11 H s
104 -0.699171 4 C pz 274 -0.660067 12 H s
159 -0.607030 6 C s 15 0.576560 1 C px
74 0.534503 3 C py 222 -0.532944 8 Na px
Vector 44 Occ=0.000000D+00 E= 5.851347D-02
MO Center= -6.5D-01, -3.3D-02, 4.0D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.065836 2 C s 159 -9.948840 6 C s
264 -7.348481 11 H s 274 7.295587 12 H s
131 -7.081791 5 C px 73 6.621810 3 C px
103 -6.238211 4 C py 254 5.582969 10 H s
284 -5.405992 13 H s 44 5.114885 2 C px
Vector 45 Occ=0.000000D+00 E= 6.243452D-02
MO Center= 2.2D+00, 9.1D-02, -1.2D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.624494 1 C s 101 5.622010 4 C s
102 -5.053516 4 C px 244 4.297349 9 H s
15 4.169732 1 C px 130 -3.923313 5 C s
72 -3.880582 3 C s 284 -3.741859 13 H s
161 -3.508516 6 C py 254 -3.480805 10 H s
Vector 46 Occ=0.000000D+00 E= 7.969397D-02
MO Center= 3.7D+00, 2.9D-01, -1.9D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.797839 2 C s 223 -2.796103 8 Na py
159 -2.318048 6 C s 72 -2.012997 3 C s
220 1.665569 8 Na py 130 1.513173 5 C s
73 1.446495 3 C px 227 1.384733 8 Na py
264 1.277148 11 H s 131 -1.242806 5 C px
Vector 47 Occ=0.000000D+00 E= 8.098509D-02
MO Center= 1.0D+00, 2.6D-02, -1.3D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -4.049039 13 H s 254 -3.990461 10 H s
14 3.957516 1 C s 244 3.742059 9 H s
274 3.509151 12 H s 264 3.412972 11 H s
101 -3.318824 4 C s 130 -3.222923 5 C s
72 -3.106364 3 C s 161 -3.085096 6 C py
Vector 48 Occ=0.000000D+00 E= 8.167161D-02
MO Center= 2.4D+00, 1.3D-01, -4.1D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 3.582485 9 H s 284 -3.598671 13 H s
254 -3.564884 10 H s 14 3.338859 1 C s
101 -3.088864 4 C s 274 3.073245 12 H s
264 3.023598 11 H s 72 -2.890704 3 C s
130 -2.891060 5 C s 161 -2.666359 6 C py
Vector 49 Occ=0.000000D+00 E= 9.261389D-02
MO Center= 7.5D-01, 5.1D-02, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.075436 1 C s 102 -7.235239 4 C px
130 -6.606810 5 C s 72 -6.154060 3 C s
104 3.385481 4 C pz 131 3.307933 5 C px
43 -3.070995 2 C s 73 2.932751 3 C px
159 -2.896732 6 C s 161 -2.778821 6 C py
Vector 50 Occ=0.000000D+00 E= 9.733189D-02
MO Center= -1.2D+00, -5.2D-02, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.564877 4 C s 14 2.174661 1 C s
43 -1.639435 2 C s 244 1.531757 9 H s
254 -1.421197 10 H s 15 1.402316 1 C px
284 -1.376113 13 H s 159 -1.282107 6 C s
208 -1.219182 8 Na s 17 -1.212796 1 C pz
Vector 51 Occ=0.000000D+00 E= 1.057506D-01
MO Center= 2.8D+00, 1.6D-01, -1.5D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.172660 1 C s 101 12.189641 4 C s
43 -6.598607 2 C s 102 -6.380266 4 C px
159 -6.338899 6 C s 72 -5.234757 3 C s
130 -5.149391 5 C s 209 3.976019 8 Na s
15 3.255886 1 C px 188 3.135999 7 O s
Vector 52 Occ=0.000000D+00 E= 1.106286D-01
MO Center= -3.9D-01, -2.6D-02, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.335757 6 C s 43 3.314562 2 C s
103 -1.498466 4 C py 75 -1.350893 3 C pz
133 1.323729 5 C pz 131 -1.043446 5 C px
73 0.922182 3 C px 161 -0.868514 6 C py
45 -0.840774 2 C py 264 -0.745361 11 H s
Vector 53 Occ=0.000000D+00 E= 1.206266D-01
MO Center= 1.8D-01, 1.0D-02, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.559439 1 C s 101 5.706972 4 C s
102 -4.702533 4 C px 130 -4.652456 5 C s
72 -4.462531 3 C s 45 2.641969 2 C py
43 -2.614249 2 C s 161 -2.626397 6 C py
15 2.395831 1 C px 159 -2.392991 6 C s
Vector 54 Occ=0.000000D+00 E= 1.306355D-01
MO Center= -8.1D-01, -7.8D-02, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.659075 2 C px 160 -3.453074 6 C px
130 3.097882 5 C s 43 3.074839 2 C s
103 -3.073957 4 C py 72 -2.680533 3 C s
159 -2.056267 6 C s 254 1.737678 10 H s
284 -1.549398 13 H s 46 -1.266379 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.366640D-01
MO Center= -8.9D-01, -1.7D-02, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.562973 4 C s 43 -20.051580 2 C s
159 -19.987686 6 C s 15 8.760001 1 C px
14 8.058237 1 C s 132 -7.703247 5 C py
244 7.495582 9 H s 74 7.205295 3 C py
73 -6.455190 3 C px 131 -5.678471 5 C px
Vector 56 Occ=0.000000D+00 E= 1.467610D-01
MO Center= 1.3D-01, -8.5D-02, 5.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.756346 3 C s 130 -6.003949 5 C s
16 -5.887578 1 C py 44 -5.379474 2 C px
160 5.286628 6 C px 46 3.896914 2 C pz
162 -3.735003 6 C pz 132 3.432846 5 C py
284 3.321426 13 H s 14 -3.293052 1 C s
Vector 57 Occ=0.000000D+00 E= 1.475232D-01
MO Center= -4.7D-01, -2.1D-01, 3.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.105012 1 C s 101 26.776645 4 C s
72 -19.054428 3 C s 130 -18.360075 5 C s
102 -12.519117 4 C px 15 12.407631 1 C px
159 -12.372870 6 C s 43 -11.457901 2 C s
161 -10.507133 6 C py 45 9.629490 2 C py
Vector 58 Occ=0.000000D+00 E= 1.479295D-01
MO Center= -1.2D+00, 4.5D-01, 5.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.110004 5 C s 44 8.026651 2 C px
160 -7.872782 6 C px 16 7.406861 1 C py
254 7.439188 10 H s 284 -6.038638 13 H s
72 -5.568654 3 C s 45 -4.723004 2 C py
159 3.967193 6 C s 264 3.892007 11 H s
Vector 59 Occ=0.000000D+00 E= 1.484664D-01
MO Center= -2.0D+00, -2.9D-01, 8.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.375398 1 C px 244 7.466896 9 H s
43 -5.187002 2 C s 159 -4.893939 6 C s
130 -4.722604 5 C s 74 3.751315 3 C py
101 3.265261 4 C s 17 -3.219417 1 C pz
72 -3.193321 3 C s 284 3.160703 13 H s
Vector 60 Occ=0.000000D+00 E= 1.576720D-01
MO Center= -2.4D-01, 1.5D-01, 2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.258811 2 C s 159 -46.370666 6 C s
73 25.307187 3 C px 131 -25.173559 5 C px
130 20.691180 5 C s 72 -20.380753 3 C s
103 -20.390245 4 C py 44 16.759710 2 C px
160 -16.638198 6 C px 264 -11.401945 11 H s
Vector 61 Occ=0.000000D+00 E= 1.598447D-01
MO Center= -1.0D-02, -1.3D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.565130 1 C s 15 8.928064 1 C px
101 7.573837 4 C s 274 -6.691146 12 H s
131 6.226012 5 C px 264 -5.952723 11 H s
244 4.900159 9 H s 74 4.109760 3 C py
73 3.922979 3 C px 132 -3.677924 5 C py
Vector 62 Occ=0.000000D+00 E= 1.607355D-01
MO Center= -4.9D-01, -5.9D-02, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.981299 1 C s 101 4.364806 4 C s
131 4.304261 5 C px 17 -4.209131 1 C pz
15 3.909062 1 C px 274 -3.826986 12 H s
102 -3.657704 4 C px 264 -3.539024 11 H s
73 3.207684 3 C px 244 2.930981 9 H s
Vector 63 Occ=0.000000D+00 E= 1.683111D-01
MO Center= -6.5D-01, -3.1D-02, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.298246 2 C s 74 -3.160842 3 C py
132 -3.049097 5 C py 159 -3.008236 6 C s
103 2.736943 4 C py 131 2.165564 5 C px
68 -2.022652 3 C s 126 2.008203 5 C s
39 -1.540365 2 C s 72 1.536040 3 C s
Vector 64 Occ=0.000000D+00 E= 1.698844D-01
MO Center= -4.7D-01, -6.8D-02, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.927634 4 C pz 133 -4.792316 5 C pz
75 -4.657023 3 C pz 162 3.992917 6 C pz
46 3.803950 2 C pz 17 -3.696934 1 C pz
102 2.803597 4 C px 15 -2.664859 1 C px
44 2.476507 2 C px 73 -2.350535 3 C px
Vector 65 Occ=0.000000D+00 E= 1.832488D-01
MO Center= -4.5D-01, -1.5D-01, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.094625 5 C py 74 9.778698 3 C py
161 -9.697161 6 C py 45 -8.575654 2 C py
103 -7.925640 4 C py 274 7.250774 12 H s
264 -6.938818 11 H s 284 -5.092168 13 H s
43 4.911899 2 C s 254 4.735868 10 H s
Vector 66 Occ=0.000000D+00 E= 1.873088D-01
MO Center= -3.8D-01, 9.2D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.775501 1 C s 101 -14.808668 4 C s
72 -11.646793 3 C s 130 -11.366692 5 C s
45 9.815151 2 C py 43 8.568266 2 C s
161 -8.544211 6 C py 74 -8.097063 3 C py
132 7.605848 5 C py 159 7.135437 6 C s
Vector 67 Occ=0.000000D+00 E= 1.928262D-01
MO Center= 1.3D+00, 1.0D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.713981 1 C py 72 -5.327867 3 C s
130 5.244707 5 C s 44 5.168264 2 C px
160 -5.007007 6 C px 75 -3.002130 3 C pz
133 2.864117 5 C pz 103 -2.683754 4 C py
131 -2.340319 5 C px 73 2.218348 3 C px
Vector 68 Occ=0.000000D+00 E= 1.961187D-01
MO Center= -1.7D+00, -1.1D-01, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.850981 4 C s 14 -15.645751 1 C s
44 -11.734269 2 C px 160 -11.699507 6 C px
15 8.951233 1 C px 43 -8.472343 2 C s
244 8.228140 9 H s 284 -8.015710 13 H s
254 -7.934115 10 H s 159 -7.501204 6 C s
Vector 69 Occ=0.000000D+00 E= 2.172874D-01
MO Center= 1.4D-01, 3.1D-02, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.297810 1 C s 72 -26.714575 3 C s
130 -25.881548 5 C s 45 11.046101 2 C py
160 10.313041 6 C px 161 -9.999098 6 C py
44 9.666854 2 C px 15 8.694549 1 C px
73 7.923005 3 C px 131 6.791368 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264079D-01
MO Center= -1.2D+00, -5.9D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -75.161081 6 C s 43 73.617287 2 C s
16 -33.355150 1 C py 103 -22.553051 4 C py
45 -16.310247 2 C py 161 -14.524904 6 C py
72 14.289755 3 C s 130 -12.741737 5 C s
131 -12.306528 5 C px 73 10.880521 3 C px
Vector 71 Occ=0.000000D+00 E= 2.320151D-01
MO Center= -4.8D-01, -1.6D-02, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.287403 1 C s 101 7.697268 4 C s
130 -6.325015 5 C s 72 -5.361155 3 C s
159 -4.567709 6 C s 15 4.278455 1 C px
162 -4.023491 6 C pz 46 -3.771205 2 C pz
43 -3.573296 2 C s 102 -3.509225 4 C px
Vector 72 Occ=0.000000D+00 E= 2.396234D-01
MO Center= 8.4D-01, 2.9D-02, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 74.309491 1 C s 101 49.272265 4 C s
130 -39.047055 5 C s 72 -30.069648 3 C s
43 -29.461420 2 C s 159 -26.756900 6 C s
102 -20.116850 4 C px 15 13.715025 1 C px
161 -12.936259 6 C py 104 11.560399 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.420287D-01
MO Center= -7.2D-01, -6.0D-02, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 68.326326 3 C s 130 -64.673582 5 C s
16 -47.007394 1 C py 160 45.520924 6 C px
44 -43.716861 2 C px 73 -35.923796 3 C px
131 35.342042 5 C px 159 33.021123 6 C s
43 -28.000875 2 C s 103 25.142696 4 C py
Vector 74 Occ=0.000000D+00 E= 2.509554D-01
MO Center= 1.4D+00, 1.0D-01, -5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.381567 4 C s 43 -29.187181 2 C s
159 -24.900052 6 C s 14 -21.615599 1 C s
73 -18.996582 3 C px 131 -15.315491 5 C px
44 -14.080704 2 C px 72 13.863297 3 C s
160 -12.701369 6 C px 132 -11.958644 5 C py
Vector 75 Occ=0.000000D+00 E= 2.589841D-01
MO Center= 1.2D+00, 5.6D-02, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.785064 4 C s 43 -32.354623 2 C s
159 -29.939298 6 C s 73 -12.687706 3 C px
131 -10.871881 5 C px 132 -9.542930 5 C py
160 -9.398544 6 C px 44 -9.310783 2 C px
74 8.689834 3 C py 75 7.618100 3 C pz
Vector 76 Occ=0.000000D+00 E= 2.624145D-01
MO Center= 1.5D-01, 2.6D-02, 9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.307899 4 C s 14 9.520162 1 C s
102 -7.318073 4 C px 264 -4.272873 11 H s
74 4.192993 3 C py 132 -4.157584 5 C py
274 -4.100887 12 H s 208 3.436223 8 Na s
159 -3.179614 6 C s 160 -3.024196 6 C px
Vector 77 Occ=0.000000D+00 E= 2.877262D-01
MO Center= 1.9D+00, 1.1D-01, -6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.425613 1 C s 101 34.376493 4 C s
130 -24.791072 5 C s 102 -21.826772 4 C px
72 -21.042441 3 C s 159 -18.642029 6 C s
43 -17.962835 2 C s 15 14.253315 1 C px
131 11.411254 5 C px 161 -10.174315 6 C py
Vector 78 Occ=0.000000D+00 E= 3.032350D-01
MO Center= -3.5D-01, -1.5D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -43.566776 3 C s 130 42.908137 5 C s
16 41.972398 1 C py 160 -31.776120 6 C px
44 30.292482 2 C px 43 -21.732283 2 C s
159 21.537158 6 C s 45 15.683636 2 C py
132 -13.318190 5 C py 74 -12.275812 3 C py
Vector 79 Occ=0.000000D+00 E= 3.127989D-01
MO Center= -1.3D+00, -9.1D-02, 7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.698414 1 C s 101 -31.630368 4 C s
130 -22.774629 5 C s 72 -19.552085 3 C s
159 17.782558 6 C s 43 17.448375 2 C s
160 15.481258 6 C px 45 14.869693 2 C py
73 14.625809 3 C px 131 14.664505 5 C px
Vector 80 Occ=0.000000D+00 E= 3.180421D-01
MO Center= 1.7D+00, 1.7D-01, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.278967 3 C s 130 -51.963038 5 C s
16 -34.741884 1 C py 44 -32.245970 2 C px
160 32.262018 6 C px 73 -30.773713 3 C px
131 27.541764 5 C px 43 -20.574805 2 C s
45 -20.115537 2 C py 159 16.977252 6 C s
Vector 81 Occ=0.000000D+00 E= 3.237942D-01
MO Center= -6.7D-01, 2.4D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.219219 4 C s 159 -19.209084 6 C s
43 -17.742096 2 C s 15 12.473196 1 C px
14 10.363333 1 C s 97 -8.565780 4 C s
132 -8.345287 5 C py 74 7.857394 3 C py
244 7.826275 9 H s 160 -6.746806 6 C px
Vector 82 Occ=0.000000D+00 E= 3.265622D-01
MO Center= -7.3D-01, -6.5D-02, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.871688 6 C py 14 10.811049 1 C s
45 10.766397 2 C py 72 -9.806400 3 C s
130 -9.190163 5 C s 74 -8.140651 3 C py
15 8.029235 1 C px 132 7.836157 5 C py
284 -7.569950 13 H s 254 -7.442530 10 H s
Vector 83 Occ=0.000000D+00 E= 3.297614D-01
MO Center= -5.5D-01, -5.4D-02, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.668249 2 C px 72 -17.430685 3 C s
159 -17.439599 6 C s 160 -17.507083 6 C px
130 16.948462 5 C s 43 14.846399 2 C s
16 13.887908 1 C py 131 -12.156788 5 C px
73 11.642942 3 C px 103 -11.411268 4 C py
Vector 84 Occ=0.000000D+00 E= 3.389530D-01
MO Center= 1.7D+00, 6.8D-02, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.293217 4 C s 14 15.109465 1 C s
43 -9.216349 2 C s 15 7.387166 1 C px
130 -6.477895 5 C s 159 -6.218331 6 C s
72 -5.024209 3 C s 102 -4.613745 4 C px
189 4.061203 7 O px 74 3.914171 3 C py
Vector 85 Occ=0.000000D+00 E= 3.426024D-01
MO Center= 2.9D-01, -3.7D-02, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.441759 2 C s 159 -45.003190 6 C s
130 30.304513 5 C s 72 -30.038072 3 C s
73 28.584338 3 C px 131 -28.487422 5 C px
103 -25.604942 4 C py 44 23.083775 2 C px
160 -22.799248 6 C px 16 14.004297 1 C py
Vector 86 Occ=0.000000D+00 E= 3.594350D-01
MO Center= 2.3D+00, 1.5D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.771855 1 C s 72 -14.494156 3 C s
130 -13.165588 5 C s 101 10.805800 4 C s
159 -6.617958 6 C s 73 6.475395 3 C px
45 6.316544 2 C py 161 -6.051400 6 C py
97 5.845503 4 C s 189 5.564549 7 O px
Vector 87 Occ=0.000000D+00 E= 3.739652D-01
MO Center= -5.1D-01, -4.4D-02, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.149935 1 C s 101 29.404703 4 C s
72 -24.423548 3 C s 130 -24.239871 5 C s
15 22.576043 1 C px 159 -13.348568 6 C s
43 -12.834392 2 C s 161 -12.188222 6 C py
45 11.708320 2 C py 244 10.747887 9 H s
Vector 88 Occ=0.000000D+00 E= 3.851501D-01
MO Center= -9.2D-01, -4.5D-02, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.755859 2 C s 159 -21.204498 6 C s
131 -16.921152 5 C px 103 -16.209206 4 C py
73 15.983549 3 C px 130 13.556909 5 C s
72 -13.131672 3 C s 44 11.084411 2 C px
74 10.432363 3 C py 160 -10.461700 6 C px
Vector 89 Occ=0.000000D+00 E= 4.048773D-01
MO Center= 2.2D+00, 1.3D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.101428 4 C s 159 -7.466634 6 C s
43 -7.063300 2 C s 208 -4.864656 8 Na s
102 -4.001572 4 C px 14 -3.716154 1 C s
97 3.493437 4 C s 188 -3.317019 7 O s
73 -3.286400 3 C px 131 -3.261024 5 C px
Vector 90 Occ=0.000000D+00 E= 4.132272D-01
MO Center= 5.0D-01, 4.1D-02, 7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.512292 4 C s 14 11.828889 1 C s
188 -7.099310 7 O s 43 -6.682411 2 C s
45 5.215566 2 C py 159 -5.237786 6 C s
161 -4.673570 6 C py 254 -3.944961 10 H s
130 -3.908922 5 C s 10 3.771312 1 C s
Vector 91 Occ=0.000000D+00 E= 4.185131D-01
MO Center= -3.7D-01, -4.2D-02, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.845129 6 C s 43 10.081328 2 C s
161 -8.900911 6 C py 45 -7.986401 2 C py
68 -4.703910 3 C s 284 -4.653659 13 H s
126 4.472693 5 C s 103 -4.411569 4 C py
254 4.133194 10 H s 130 -3.196008 5 C s
Vector 92 Occ=0.000000D+00 E= 4.447396D-01
MO Center= -4.3D-01, -3.0D-02, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.204305 4 C s 14 26.061294 1 C s
43 -15.600314 2 C s 159 -14.529050 6 C s
102 -11.970666 4 C px 130 -11.839808 5 C s
72 -8.905806 3 C s 15 8.633385 1 C px
161 -8.037528 6 C py 45 6.387154 2 C py
Vector 93 Occ=0.000000D+00 E= 4.486994D-01
MO Center= 3.3D-01, 6.8D-02, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.601174 1 C s 188 7.908446 7 O s
72 -7.401060 3 C s 160 -5.448243 6 C px
15 5.102130 1 C px 73 5.098338 3 C px
101 4.818721 4 C s 102 -4.605573 4 C px
45 4.358932 2 C py 97 -4.326781 4 C s
Vector 94 Occ=0.000000D+00 E= 4.532203D-01
MO Center= 1.7D+00, 5.1D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.053073 3 C s 130 -27.943243 5 C s
16 -18.620581 1 C py 160 17.449400 6 C px
44 -17.069681 2 C px 73 -16.860588 3 C px
131 16.754358 5 C px 159 12.461193 6 C s
43 -11.965560 2 C s 45 -10.037190 2 C py
Vector 95 Occ=0.000000D+00 E= 4.716218D-01
MO Center= 6.5D-01, 3.0D-02, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.439532 4 C s 14 24.729157 1 C s
102 -17.460284 4 C px 159 -14.175654 6 C s
43 -13.703858 2 C s 72 -10.215675 3 C s
130 -9.295537 5 C s 104 7.150720 4 C pz
161 -5.804724 6 C py 45 5.623783 2 C py
Vector 96 Occ=0.000000D+00 E= 4.870355D-01
MO Center= -6.7D-01, -3.1D-02, 3.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.260754 3 C s 130 -12.112030 5 C s
16 -8.841521 1 C py 160 6.707402 6 C px
44 -6.282234 2 C px 159 -6.163166 6 C s
43 6.024962 2 C s 39 -5.166419 2 C s
45 -5.157160 2 C py 155 5.077702 6 C s
Vector 97 Occ=0.000000D+00 E= 5.119545D-01
MO Center= -1.0D+00, -4.7D-02, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.488396 1 C s 97 8.691787 4 C s
188 -6.215467 7 O s 72 -6.137602 3 C s
130 -6.089841 5 C s 10 -5.051652 1 C s
101 4.286657 4 C s 243 -3.719853 9 H s
244 -3.700696 9 H s 45 3.282044 2 C py
center of mass
--------------
x = 0.58383849 y = 0.03378924 z = -0.12541670
moments of inertia (a.u.)
------------------
655.344598591479 -65.437818321418 712.930524723707
-65.437818321418 1856.463913848968 39.785064629927
712.930524723707 39.785064629927 1833.315788509552
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.588013 -10.483175 -10.483175 24.554362
1 0 1 0 0.221958 -0.621733 -0.621733 1.465424
1 0 0 1 -2.059385 0.289734 0.289734 -2.638853
2 2 0 0 -8.055109 -399.644602 -399.644602 791.234094
2 1 1 0 1.566658 -15.590109 -15.590109 32.746875
2 1 0 1 -15.020452 175.202330 175.202330 -365.425112
2 0 2 0 -33.917827 -112.192816 -112.192816 190.467806
2 0 1 1 -0.902597 9.782400 9.782400 -20.467398
2 0 0 2 -29.995346 -101.154793 -101.154793 172.314239
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.093374 -0.204967 1.896238 -0.000474 -0.001117 0.001780
2 C -2.950698 2.117368 1.398078 0.002440 0.001270 -0.000293
3 C -0.515140 2.243641 0.441887 -0.002808 -0.000859 0.000133
4 C 0.902500 0.036184 -0.086115 0.000080 -0.000291 0.001690
5 C -0.285888 -2.294657 0.458298 -0.001011 0.001054 -0.001101
6 C -2.724916 -2.400519 1.419089 0.001023 0.000580 0.000394
7 O 3.182829 0.145723 -1.067258 0.004614 0.000016 -0.003658
8 Na 6.325474 0.359689 -3.052098 -0.002054 -0.000111 0.001063
9 H -6.010096 -0.301831 2.591904 0.000328 -0.000218 -0.000956
10 H -3.999784 3.844023 1.730984 -0.001003 -0.000453 -0.000607
11 H 0.360523 4.060766 0.087166 0.000185 0.000396 0.000881
12 H 0.762792 -4.021367 0.126975 -0.000058 -0.000357 0.001165
13 H -3.596820 -4.220824 1.770412 -0.001264 0.000089 -0.000492
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 166.01 |
----------------------------------------
| WALL | 0.15 | 166.31 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -469.30296104 -9.9D-05 0.00303 0.00060 0.06946 0.22941 29094.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39477 0.00053
2 Stretch 1 6 1.39213 -0.00100
3 Stretch 1 9 1.08024 -0.00062
4 Stretch 2 3 1.38622 -0.00108
5 Stretch 2 10 1.08355 0.00003
6 Stretch 3 4 1.41612 0.00107
7 Stretch 3 11 1.08379 0.00028
8 Stretch 4 5 1.41415 0.00024
9 Stretch 4 7 1.31493 0.00303
10 Stretch 4 8 3.27536 0.00035
11 Stretch 5 6 1.38834 0.00003
12 Stretch 5 12 1.08333 0.00008
13 Stretch 6 13 1.08412 0.00037
14 Stretch 7 8 1.97019 -0.00267
15 Bend 1 2 3 120.96659 0.00013
16 Bend 1 2 10 119.34963 -0.00052
17 Bend 1 6 5 121.08670 0.00030
18 Bend 1 6 13 119.27814 -0.00066
19 Bend 2 1 6 118.39490 0.00014
20 Bend 2 1 9 120.88250 0.00005
21 Bend 2 3 4 121.65411 0.00018
22 Bend 2 3 11 120.23254 -0.00026
23 Bend 3 2 10 119.67307 0.00038
24 Bend 3 4 5 116.34016 -0.00086
25 Bend 3 4 7 121.84916 0.00048
26 Bend 3 4 8 121.03569 0.00049
27 Bend 4 3 11 118.11252 0.00008
28 Bend 4 5 6 121.54808 0.00011
29 Bend 4 5 12 118.35244 0.00028
30 Bend 4 7 8 170.98360 -0.00001
31 Bend 4 8 7 3.60720 0.00014
32 Bend 5 4 7 121.80169 0.00038
33 Bend 5 4 8 122.19691 0.00036
34 Bend 5 6 13 119.62388 0.00036
35 Bend 6 1 9 120.70565 -0.00020
36 Bend 6 5 12 120.09613 -0.00039
37 Bend 7 4 8 5.40920 -0.00013
38 Torsion 1 2 3 4 0.50074 0.00005
39 Torsion 1 2 3 11 -179.16035 0.00005
40 Torsion 1 6 5 4 -0.32048 -0.00002
41 Torsion 1 6 5 12 179.00325 -0.00007
42 Torsion 2 1 6 5 -0.33056 -0.00000
43 Torsion 2 1 6 13 -179.10467 0.00026
44 Torsion 2 3 4 5 -1.10136 -0.00006
45 Torsion 2 3 4 7 177.82607 -0.00027
46 Torsion 2 3 4 8 171.55705 -0.00015
47 Torsion 3 2 1 6 0.24152 -0.00002
48 Torsion 3 2 1 9 -178.27102 0.00031
49 Torsion 3 4 5 6 1.01132 0.00004
50 Torsion 3 4 5 12 -178.32383 0.00009
51 Torsion 3 4 7 8 -82.99684 0.00012
52 Torsion 3 4 8 7 100.27580 0.00010
53 Torsion 4 3 2 10 -178.30090 0.00033
54 Torsion 4 5 6 13 178.44944 -0.00030
55 Torsion 5 4 3 11 178.56667 -0.00005
56 Torsion 5 4 7 8 95.87215 -0.00012
57 Torsion 5 4 8 7 -87.50178 -0.00008
58 Torsion 5 6 1 9 178.18471 -0.00032
59 Torsion 6 1 2 10 179.04699 -0.00028
60 Torsion 6 5 4 7 -177.91665 0.00025
61 Torsion 6 5 4 8 -171.55439 0.00012
62 Torsion 7 4 3 11 -2.50591 -0.00027
63 Torsion 7 4 5 12 2.74819 0.00031
64 Torsion 8 4 3 11 -8.77493 -0.00015
65 Torsion 8 4 5 12 9.11045 0.00018
66 Torsion 9 1 2 10 0.53445 0.00005
67 Torsion 9 1 6 13 -0.58940 -0.00006
68 Torsion 10 2 3 11 2.03801 0.00032
69 Torsion 12 5 6 13 -2.22682 -0.00035
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.91285E-07
Largest S eigenvalue : 6.59843E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.91D-07 6.60D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 29023.8
Time prior to 1st pass: 29023.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3029532944 -8.05D+02 3.09D-04 5.47D-04 29087.9
d= 0,ls=0.0,diis 2 -469.3030357313 -8.24D-05 3.35D-05 1.28D-05 29152.0
d= 0,ls=0.0,diis 3 -469.3030361759 -4.45D-07 1.22D-05 1.31D-05 29216.0
d= 0,ls=0.0,diis 4 -469.3030372839 -1.11D-06 3.89D-06 3.08D-06 29280.1
d= 0,ls=0.0,diis 5 -469.3030375592 -2.75D-07 1.66D-06 1.62D-07 29344.3
Total DFT energy = -469.303037559169
One electron energy = -1311.210876053951
Coulomb energy = 564.292375719065
Exchange-Corr. energy = -57.626527648415
Nuclear repulsion energy = 335.241990424133
Numeric. integr. density = 59.999983353042
Total iterative time = 320.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.245966D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658491 8 Na s 207 0.455507 8 Na s
205 -0.276320 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.182861D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.550280 8 Na pz 212 0.410818 8 Na pz
213 0.316097 8 Na px 210 0.235788 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.182724D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633835 8 Na py 211 0.473183 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.180981D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.545760 8 Na px 210 0.408838 8 Na px
215 -0.312886 8 Na pz 212 -0.234498 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.381383D-01
MO Center= 1.3D+00, 5.9D-02, -4.0D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474514 7 O s 184 0.372920 7 O s
93 0.199262 4 C s 176 -0.163902 7 O s
Vector 14 Occ=2.000000D+00 E=-7.964145D-01
MO Center= -1.0D+00, -5.1D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235168 2 C s 151 0.234683 6 C s
6 0.232945 1 C s 64 0.180919 3 C s
122 0.180003 5 C s
Vector 15 Occ=2.000000D+00 E=-6.997445D-01
MO Center= -8.6D-01, -4.3D-02, 4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254185 2 C s 151 -0.255132 6 C s
64 0.247451 3 C s 122 -0.246096 5 C s
Vector 16 Occ=2.000000D+00 E=-6.744881D-01
MO Center= -8.3D-01, -4.6D-02, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289435 1 C s 93 -0.227921 4 C s
122 -0.192141 5 C s 64 -0.189807 3 C s
180 0.163647 7 O s
Vector 17 Occ=2.000000D+00 E=-5.607872D-01
MO Center= -7.6D-01, -3.4D-02, 4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207868 2 C s 151 -0.205963 6 C s
64 -0.203437 3 C s 122 0.203396 5 C s
Vector 18 Occ=2.000000D+00 E=-5.405271D-01
MO Center= -8.0D-01, -4.6D-02, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.241430 4 C s 6 0.218331 1 C s
Vector 19 Occ=2.000000D+00 E=-4.667622D-01
MO Center= -1.0D+00, -4.8D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.149806 1 C px
Vector 20 Occ=2.000000D+00 E=-4.164635D-01
MO Center= -2.9D-01, -3.7D-02, 2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171692 7 O px 93 0.158657 4 C s
Vector 21 Occ=2.000000D+00 E=-4.147611D-01
MO Center= -6.9D-01, -1.6D-02, 4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185680 4 C py 8 0.167311 1 C py
36 -0.154069 2 C px 152 0.154541 6 C px
Vector 22 Occ=2.000000D+00 E=-3.802617D-01
MO Center= -9.6D-02, -9.0D-03, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.201574 7 O px 94 0.191684 4 C px
185 -0.180996 7 O px
Vector 23 Occ=2.000000D+00 E=-3.752645D-01
MO Center= -9.0D-01, -4.3D-02, 5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154464 6 C py
Vector 24 Occ=2.000000D+00 E=-3.462296D-01
MO Center= 2.0D-01, 6.6D-03, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.203077 4 C pz 183 0.181821 7 O pz
187 0.163985 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.189873D-01
MO Center= -1.2D+00, -7.1D-02, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171641 1 C px 152 -0.155469 6 C px
36 -0.151585 2 C px
Vector 26 Occ=2.000000D+00 E=-3.069701D-01
MO Center= -6.9D-01, -3.7D-02, 4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181855 1 C py 37 -0.154325 2 C py
153 -0.150672 6 C py
Vector 27 Occ=2.000000D+00 E=-2.791685D-01
MO Center= -3.9D-01, -2.1D-02, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223567 7 O pz 187 0.210520 7 O pz
9 -0.178368 1 C pz 179 0.154690 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.147587D-01
MO Center= 1.3D+00, 5.8D-02, -3.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386112 7 O py 182 0.374820 7 O py
99 -0.269348 4 C py 178 0.262863 7 O py
190 0.155401 7 O py
Vector 29 Occ=2.000000D+00 E=-2.106783D-01
MO Center= -8.7D-01, -4.4D-02, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.188623 2 C pz 154 -0.189016 6 C pz
67 0.183971 3 C pz 125 -0.183096 5 C pz
42 0.159656 2 C pz 158 -0.160129 6 C pz
71 0.157001 3 C pz 129 -0.156340 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.602758D-01
MO Center= -1.5D-01, -1.4D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.219800 7 O pz 183 0.217301 7 O pz
9 0.190472 1 C pz 13 0.186852 1 C pz
125 -0.151424 5 C pz 67 -0.150124 3 C pz
179 0.150686 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.668580D-02
MO Center= 4.1D+00, 2.5D-01, -2.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.070325 8 Na s 209 0.369417 8 Na s
207 -0.207792 8 Na s 101 -0.164423 4 C s
14 -0.160587 1 C s 189 -0.152004 7 O px
Vector 32 Occ=0.000000D+00 E=-8.884505D-03
MO Center= 3.8D+00, 2.3D-01, -1.9D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.246051 2 C s 159 -1.238994 6 C s
264 -0.831046 11 H s 274 0.831869 12 H s
130 -0.786986 5 C s 74 0.772626 3 C py
132 0.761575 5 C py 72 0.736436 3 C s
16 -0.703283 1 C py 45 -0.680292 2 C py
Vector 33 Occ=0.000000D+00 E=-8.022069D-03
MO Center= 3.5D+00, 2.1D-01, -1.8D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.006481 1 C s 101 0.734760 4 C s
102 -0.614663 4 C px 43 -0.421011 2 C s
72 -0.404096 3 C s 130 -0.402938 5 C s
224 0.366884 8 Na pz 221 0.352102 8 Na pz
159 -0.344758 6 C s 228 0.294347 8 Na pz
Vector 34 Occ=0.000000D+00 E=-9.972567D-04
MO Center= 6.8D+00, 4.1D-01, -3.7D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.867577 1 C s 102 -1.176997 4 C px
209 0.984176 8 Na s 225 -0.959770 8 Na s
101 0.899538 4 C s 226 -0.781588 8 Na px
130 -0.777395 5 C s 72 -0.729472 3 C s
208 0.649072 8 Na s 161 -0.605506 6 C py
Vector 35 Occ=0.000000D+00 E= 6.204938D-03
MO Center= 6.8D-01, 1.3D-02, -1.3D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.852263 1 C s 225 1.133548 8 Na s
102 -1.114697 4 C px 101 1.044699 4 C s
72 -1.028061 3 C s 130 -1.021741 5 C s
43 -0.912138 2 C s 159 -0.853724 6 C s
15 0.741085 1 C px 244 0.529763 9 H s
Vector 36 Occ=0.000000D+00 E= 1.828395D-02
MO Center= 3.2D+00, 1.9D-01, -1.6D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.670329 8 Na py 130 -1.539325 5 C s
72 1.518747 3 C s 223 1.425556 8 Na py
159 1.123347 6 C s 43 -1.037990 2 C s
73 -1.032699 3 C px 131 1.037426 5 C px
160 0.951872 6 C px 44 -0.881836 2 C px
Vector 37 Occ=0.000000D+00 E= 1.933303D-02
MO Center= 3.4D+00, 2.0D-01, -1.6D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.366041 8 Na pz 224 -1.008042 8 Na pz
226 0.987534 8 Na px 14 -0.957506 1 C s
222 -0.878071 8 Na px 101 -0.869808 4 C s
102 0.497505 4 C px 43 0.438258 2 C s
130 0.410830 5 C s 159 0.397382 6 C s
Vector 38 Occ=0.000000D+00 E= 2.376164D-02
MO Center= 9.0D-01, 4.4D-02, -5.9D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.444149 1 C s 102 -2.109666 4 C px
222 -1.510154 8 Na px 72 -1.464289 3 C s
244 -1.432599 9 H s 130 -1.414187 5 C s
45 1.227090 2 C py 161 -1.196252 6 C py
224 1.146783 8 Na pz 209 1.116896 8 Na s
Vector 39 Occ=0.000000D+00 E= 3.055874D-02
MO Center= -8.0D-01, -3.8D-02, 4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.582784 3 C pz 133 0.578476 5 C pz
46 0.562056 2 C pz 162 -0.548649 6 C pz
44 0.277728 2 C px 73 -0.274911 3 C px
131 0.271432 5 C px 160 -0.269151 6 C px
42 0.262187 2 C pz 71 -0.261895 3 C pz
Vector 40 Occ=0.000000D+00 E= 3.518975D-02
MO Center= -3.0D-01, 1.2D-01, 1.5D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.867765 2 C s 159 -3.667872 6 C s
264 -3.266616 11 H s 254 -3.235651 10 H s
274 3.212772 12 H s 284 2.990501 13 H s
16 -2.718507 1 C py 130 -2.682852 5 C s
72 2.644805 3 C s 44 -2.557905 2 C px
Vector 41 Occ=0.000000D+00 E= 3.669937D-02
MO Center= 1.1D+00, -3.2D-02, -5.7D-01, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.397277 1 C s 244 -3.180361 9 H s
159 2.486382 6 C s 284 -2.248345 13 H s
43 2.025188 2 C s 254 -1.904348 10 H s
15 -1.805617 1 C px 222 1.627551 8 Na px
226 -1.633814 8 Na px 161 -1.475267 6 C py
Vector 42 Occ=0.000000D+00 E= 4.758403D-02
MO Center= -2.5D-01, -3.1D-02, 3.2D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.273815 4 C s 14 8.002180 1 C s
15 6.237503 1 C px 264 -5.369740 11 H s
43 -5.327141 2 C s 159 -5.317942 6 C s
274 -5.281547 12 H s 244 5.066827 9 H s
74 4.225865 3 C py 132 -3.988655 5 C py
Vector 43 Occ=0.000000D+00 E= 5.126935D-02
MO Center= -5.9D-01, -3.4D-02, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.143211 4 C s 17 -0.984419 1 C pz
104 -0.816008 4 C pz 244 0.734126 9 H s
14 -0.619248 1 C s 264 -0.565187 11 H s
130 0.525461 5 C s 162 0.511841 6 C pz
222 -0.513553 8 Na px 133 0.501445 5 C pz
Vector 44 Occ=0.000000D+00 E= 5.853596D-02
MO Center= -6.5D-01, -3.4D-02, 4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.131119 2 C s 159 -9.985002 6 C s
264 -7.361030 11 H s 274 7.308873 12 H s
131 -7.100800 5 C px 73 6.641770 3 C px
103 -6.248709 4 C py 254 5.609676 10 H s
284 -5.418984 13 H s 44 5.118337 2 C px
Vector 45 Occ=0.000000D+00 E= 6.238629D-02
MO Center= 2.2D+00, 8.9D-02, -1.2D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.614855 1 C s 101 5.610078 4 C s
102 -5.022172 4 C px 244 4.288047 9 H s
15 4.154831 1 C px 130 -3.914079 5 C s
72 -3.880796 3 C s 284 -3.728576 13 H s
161 -3.498842 6 C py 254 -3.452724 10 H s
Vector 46 Occ=0.000000D+00 E= 7.949513D-02
MO Center= 3.7D+00, 2.9D-01, -1.9D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.797705 8 Na py 43 2.760619 2 C s
159 -2.329726 6 C s 72 -1.975279 3 C s
220 1.661116 8 Na py 130 1.513653 5 C s
73 1.427084 3 C px 227 1.387632 8 Na py
131 -1.241519 5 C px 264 1.246475 11 H s
Vector 47 Occ=0.000000D+00 E= 8.091742D-02
MO Center= 1.3D+00, 5.1D-02, -1.5D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.674821 1 C s 284 -3.668435 13 H s
254 -3.616400 10 H s 244 3.358123 9 H s
274 3.182840 12 H s 264 3.097349 11 H s
101 -2.958262 4 C s 130 -2.945294 5 C s
72 -2.840295 3 C s 161 -2.816345 6 C py
Vector 48 Occ=0.000000D+00 E= 8.152489D-02
MO Center= 2.0D+00, 1.0D-01, -2.3D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -3.994582 13 H s 244 3.959252 9 H s
254 -3.956333 10 H s 14 3.772846 1 C s
274 3.411754 12 H s 264 3.350878 11 H s
101 -3.326721 4 C s 130 -3.243225 5 C s
72 -3.224772 3 C s 161 -2.976132 6 C py
Vector 49 Occ=0.000000D+00 E= 9.266313D-02
MO Center= 7.6D-01, 5.2D-02, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.246155 1 C s 102 -7.282271 4 C px
130 -6.654537 5 C s 72 -6.254863 3 C s
104 3.400600 4 C pz 131 3.329585 5 C px
43 -3.031923 2 C s 73 2.980020 3 C px
159 -2.885786 6 C s 161 -2.829508 6 C py
Vector 50 Occ=0.000000D+00 E= 9.737826D-02
MO Center= -1.2D+00, -4.9D-02, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.873005 4 C s 14 2.810732 1 C s
43 -1.739080 2 C s 244 1.533073 9 H s
254 -1.513876 10 H s 15 1.489602 1 C px
284 -1.471073 13 H s 159 -1.436023 6 C s
17 -1.240853 1 C pz 208 -1.218320 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.056072D-01
MO Center= 2.8D+00, 1.6D-01, -1.6D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.929427 1 C s 101 11.973677 4 C s
43 -6.545959 2 C s 102 -6.314421 4 C px
159 -6.241587 6 C s 72 -5.171091 3 C s
130 -5.082325 5 C s 209 3.981454 8 Na s
15 3.199559 1 C px 188 3.145530 7 O s
Vector 52 Occ=0.000000D+00 E= 1.106694D-01
MO Center= -3.9D-01, -2.7D-02, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.959901 6 C s 43 2.921832 2 C s
103 -1.250407 4 C py 75 -1.240331 3 C pz
133 1.206269 5 C pz 45 -0.838967 2 C py
161 -0.842168 6 C py 131 -0.758688 5 C px
74 0.735240 3 C py 264 -0.724301 11 H s
Vector 53 Occ=0.000000D+00 E= 1.205479D-01
MO Center= 1.7D-01, 1.2D-02, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.070543 1 C s 101 6.130809 4 C s
102 -4.925412 4 C px 130 -4.860718 5 C s
72 -4.703898 3 C s 43 -2.812356 2 C s
45 2.752320 2 C py 161 -2.738208 6 C py
159 -2.598572 6 C s 15 2.580451 1 C px
Vector 54 Occ=0.000000D+00 E= 1.306353D-01
MO Center= -8.2D-01, -7.7D-02, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.623012 2 C px 160 -3.402970 6 C px
43 3.098548 2 C s 103 -3.081958 4 C py
130 3.015502 5 C s 72 -2.607892 3 C s
159 -2.071554 6 C s 254 1.747755 10 H s
284 -1.552389 13 H s 46 -1.239186 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.366928D-01
MO Center= -8.7D-01, -1.7D-02, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.458393 4 C s 43 -19.980699 2 C s
159 -19.929105 6 C s 15 8.710021 1 C px
14 7.894583 1 C s 132 -7.694134 5 C py
244 7.459619 9 H s 74 7.169739 3 C py
73 -6.486577 3 C px 131 -5.710876 5 C px
Vector 56 Occ=0.000000D+00 E= 1.467395D-01
MO Center= 2.3D-01, -4.4D-02, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.050849 3 C s 130 -5.820196 5 C s
16 -5.488733 1 C py 44 -4.787018 2 C px
160 4.738051 6 C px 46 3.719210 2 C pz
162 -3.569596 6 C pz 132 3.204730 5 C py
284 2.681293 13 H s 14 -2.654146 1 C s
Vector 57 Occ=0.000000D+00 E= 1.476861D-01
MO Center= -4.6D-01, -3.5D-01, 3.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.751827 1 C s 101 26.474068 4 C s
72 -19.147928 3 C s 130 -17.841855 5 C s
102 -12.294471 4 C px 15 11.926850 1 C px
159 -11.918707 6 C s 43 -11.247140 2 C s
161 -10.651368 6 C py 45 9.541684 2 C py
Vector 58 Occ=0.000000D+00 E= 1.479843D-01
MO Center= -1.3D+00, 5.8D-01, 5.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.576196 5 C s 44 8.212564 2 C px
160 -8.088406 6 C px 254 7.783213 10 H s
16 7.619820 1 C py 284 -6.045974 13 H s
72 -5.648071 3 C s 45 -5.003436 2 C py
14 -4.236619 1 C s 159 3.977764 6 C s
Vector 59 Occ=0.000000D+00 E= 1.485756D-01
MO Center= -2.0D+00, -3.3D-01, 8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.997695 1 C px 244 7.771762 9 H s
130 -5.732745 5 C s 43 -5.661740 2 C s
159 -5.627783 6 C s 14 4.836699 1 C s
101 4.677066 4 C s 74 4.109271 3 C py
72 -3.832451 3 C s 17 -3.464198 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.576447D-01
MO Center= -2.4D-01, 1.9D-01, 2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.273716 2 C s 159 -46.474804 6 C s
73 25.486037 3 C px 131 -25.179622 5 C px
130 20.760659 5 C s 72 -20.605713 3 C s
103 -20.426177 4 C py 44 16.831551 2 C px
160 -16.715314 6 C px 264 -11.501943 11 H s
Vector 61 Occ=0.000000D+00 E= 1.598752D-01
MO Center= 1.0D-01, -1.7D-01, 9.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.453552 1 C s 15 9.239317 1 C px
101 8.021649 4 C s 274 -7.159233 12 H s
131 6.954744 5 C px 264 -6.127976 11 H s
244 5.123547 9 H s 74 4.230460 3 C py
102 -3.971602 4 C px 73 3.937764 3 C px
Vector 62 Occ=0.000000D+00 E= 1.607903D-01
MO Center= -5.6D-01, -5.3D-02, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -4.003982 1 C pz 14 3.875868 1 C s
131 3.775690 5 C px 101 3.681111 4 C s
102 -3.338951 4 C px 274 -3.222262 12 H s
15 3.086339 1 C px 264 -2.956096 11 H s
73 2.770278 3 C px 244 2.501206 9 H s
Vector 63 Occ=0.000000D+00 E= 1.683909D-01
MO Center= -6.4D-01, -3.2D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.402137 2 C s 74 -3.187452 3 C py
159 -3.099980 6 C s 132 -3.077855 5 C py
103 2.700575 4 C py 131 2.066939 5 C px
68 -2.032470 3 C s 126 2.013529 5 C s
39 -1.538477 2 C s 155 1.527130 6 C s
Vector 64 Occ=0.000000D+00 E= 1.700458D-01
MO Center= -4.9D-01, -6.4D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.829422 4 C pz 133 -4.692246 5 C pz
75 -4.590016 3 C pz 162 4.036117 6 C pz
46 3.861946 2 C pz 17 -3.694490 1 C pz
102 2.979283 4 C px 15 -2.800609 1 C px
131 -2.577481 5 C px 73 -2.525076 3 C px
Vector 65 Occ=0.000000D+00 E= 1.833085D-01
MO Center= -4.5D-01, -1.5D-01, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.141815 5 C py 74 9.781697 3 C py
161 -9.800227 6 C py 45 -8.642326 2 C py
103 -7.939300 4 C py 274 7.292764 12 H s
264 -6.965844 11 H s 43 5.168761 2 C s
284 -5.117612 13 H s 254 4.746480 10 H s
Vector 66 Occ=0.000000D+00 E= 1.873220D-01
MO Center= -3.7D-01, 9.8D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.876888 1 C s 101 -14.558158 4 C s
72 -11.744776 3 C s 130 -11.438078 5 C s
45 9.830293 2 C py 161 -8.518254 6 C py
43 8.405823 2 C s 74 -8.083374 3 C py
132 7.576311 5 C py 159 7.029619 6 C s
Vector 67 Occ=0.000000D+00 E= 1.926775D-01
MO Center= 1.3D+00, 9.8D-02, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.075386 1 C py 72 -5.848472 3 C s
130 5.735116 5 C s 44 5.510843 2 C px
160 -5.346404 6 C px 75 -3.095914 3 C pz
133 2.973578 5 C pz 103 -2.894268 4 C py
131 -2.610726 5 C px 73 2.505664 3 C px
Vector 68 Occ=0.000000D+00 E= 1.961631D-01
MO Center= -1.7D+00, -1.1D-01, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.832745 4 C s 14 -15.623826 1 C s
44 -11.738730 2 C px 160 -11.660206 6 C px
15 8.928167 1 C px 43 -8.409774 2 C s
244 8.196581 9 H s 284 -8.007376 13 H s
254 -7.925564 10 H s 159 -7.562841 6 C s
Vector 69 Occ=0.000000D+00 E= 2.173482D-01
MO Center= 1.5D-01, 3.1D-02, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.549579 1 C s 72 -26.466012 3 C s
130 -25.621152 5 C s 45 10.929331 2 C py
160 10.272811 6 C px 161 -9.880962 6 C py
44 9.590337 2 C px 15 8.617861 1 C px
73 7.794778 3 C px 131 6.761962 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264272D-01
MO Center= -1.2D+00, -5.9D-02, 6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -75.111079 6 C s 43 73.649927 2 C s
16 -33.405970 1 C py 103 -22.536379 4 C py
45 -16.303888 2 C py 161 -14.527101 6 C py
72 14.377152 3 C s 130 -12.793479 5 C s
131 -12.265364 5 C px 73 10.869679 3 C px
Vector 71 Occ=0.000000D+00 E= 2.320872D-01
MO Center= -4.2D-01, -1.3D-02, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.865468 1 C s 101 9.508010 4 C s
130 -6.999945 5 C s 72 -6.097337 3 C s
159 -5.499914 6 C s 43 -4.586967 2 C s
15 4.485318 1 C px 102 -3.960829 4 C px
162 -3.940108 6 C pz 46 -3.700857 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.391378D-01
MO Center= 7.8D-01, 3.0D-02, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 74.088027 1 C s 101 49.520189 4 C s
130 -37.309434 5 C s 72 -31.479588 3 C s
43 -28.815988 2 C s 159 -27.216110 6 C s
102 -19.918987 4 C px 15 13.541976 1 C px
161 -12.611649 6 C py 104 11.640679 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.421952D-01
MO Center= -7.3D-01, -6.6D-02, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 67.467374 3 C s 130 -65.411721 5 C s
16 -46.937051 1 C py 160 45.599127 6 C px
44 -43.589124 2 C px 73 -35.737319 3 C px
131 35.485244 5 C px 159 32.379431 6 C s
43 -28.498980 2 C s 103 25.063931 4 C py
Vector 74 Occ=0.000000D+00 E= 2.505560D-01
MO Center= 1.4D+00, 1.1D-01, -5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 55.412655 4 C s 43 -27.617164 2 C s
14 -23.458801 1 C s 159 -23.183208 6 C s
73 -18.805277 3 C px 72 15.046947 3 C s
131 -15.015381 5 C px 44 -14.046598 2 C px
160 -12.437300 6 C px 130 11.988098 5 C s
Vector 75 Occ=0.000000D+00 E= 2.589577D-01
MO Center= 1.0D+00, 4.6D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.969809 4 C s 43 -33.282966 2 C s
159 -30.862431 6 C s 73 -13.503912 3 C px
131 -11.766123 5 C px 132 -9.729249 5 C py
160 -9.697423 6 C px 44 -9.422061 2 C px
74 8.726145 3 C py 75 7.748684 3 C pz
Vector 76 Occ=0.000000D+00 E= 2.630020D-01
MO Center= 3.1D-01, 3.6D-02, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.394759 4 C s 14 8.697985 1 C s
102 -7.395841 4 C px 159 -5.221527 6 C s
132 -4.839488 5 C py 74 4.732205 3 C py
43 -4.359956 2 C s 264 -4.134621 11 H s
274 -3.980005 12 H s 160 -3.835389 6 C px
Vector 77 Occ=0.000000D+00 E= 2.879747D-01
MO Center= 1.9D+00, 1.1D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.822920 1 C s 101 35.052396 4 C s
130 -24.864719 5 C s 102 -22.014206 4 C px
72 -21.240063 3 C s 159 -18.862495 6 C s
43 -18.193130 2 C s 15 14.257570 1 C px
131 11.396162 5 C px 161 -10.222484 6 C py
Vector 78 Occ=0.000000D+00 E= 3.030571D-01
MO Center= -3.2D-01, -1.4D-02, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -44.403231 3 C s 130 43.674795 5 C s
16 42.444982 1 C py 160 -32.175853 6 C px
44 30.740082 2 C px 43 -21.426915 2 C s
159 21.292634 6 C s 45 16.031329 2 C py
132 -13.431177 5 C py 161 12.595690 6 C py
Vector 79 Occ=0.000000D+00 E= 3.134069D-01
MO Center= -1.3D+00, -1.1D-01, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.040031 1 C s 101 -32.125410 4 C s
130 -23.288617 5 C s 72 -18.622971 3 C s
159 18.461347 6 C s 43 17.298706 2 C s
160 16.031522 6 C px 131 15.037811 5 C px
161 -14.555478 6 C py 45 14.401801 2 C py
Vector 80 Occ=0.000000D+00 E= 3.175657D-01
MO Center= 1.6D+00, 1.9D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.247498 3 C s 130 -51.111570 5 C s
16 -34.102625 1 C py 44 -32.231131 2 C px
160 31.711473 6 C px 73 -31.225138 3 C px
131 27.581729 5 C px 43 -21.866645 2 C s
45 -20.033969 2 C py 159 17.709288 6 C s
Vector 81 Occ=0.000000D+00 E= 3.235668D-01
MO Center= -7.3D-01, 2.5D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.065674 4 C s 159 -18.152740 6 C s
43 -16.426705 2 C s 15 12.714866 1 C px
14 11.069482 1 C s 97 -9.104022 4 C s
244 8.171694 9 H s 132 -6.866843 5 C py
72 -6.677897 3 C s 160 -6.664048 6 C px
Vector 82 Occ=0.000000D+00 E= 3.269958D-01
MO Center= -5.2D-01, -6.6D-02, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.746219 6 C py 45 10.301245 2 C py
14 10.100973 1 C s 130 -9.199921 5 C s
72 -9.098626 3 C s 74 -8.948757 3 C py
132 8.731361 5 C py 284 -7.170615 13 H s
254 -6.861196 10 H s 264 6.809010 11 H s
Vector 83 Occ=0.000000D+00 E= 3.300306D-01
MO Center= -5.2D-01, -5.0D-02, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.147824 2 C px 160 -17.063110 6 C px
72 -16.936877 3 C s 159 -16.497865 6 C s
130 16.187516 5 C s 16 13.718430 1 C py
43 13.232713 2 C s 131 -11.436878 5 C px
73 10.921039 3 C px 103 -10.771096 4 C py
Vector 84 Occ=0.000000D+00 E= 3.380685D-01
MO Center= 1.6D+00, 6.3D-02, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.525716 4 C s 14 18.235149 1 C s
43 -10.746201 2 C s 15 8.629826 1 C px
130 -8.261392 5 C s 159 -6.641497 6 C s
72 -6.197166 3 C s 102 -5.379319 4 C px
244 4.377480 9 H s 189 4.271153 7 O px
Vector 85 Occ=0.000000D+00 E= 3.425532D-01
MO Center= 2.3D-01, -3.9D-02, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.514938 2 C s 159 -45.173314 6 C s
72 -29.439880 3 C s 130 29.287367 5 C s
73 28.357328 3 C px 131 -28.076264 5 C px
103 -25.575959 4 C py 44 22.753862 2 C px
160 -22.355474 6 C px 16 13.437027 1 C py
Vector 86 Occ=0.000000D+00 E= 3.590858D-01
MO Center= 2.3D+00, 1.5D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.286032 1 C s 72 -13.769216 3 C s
130 -12.554747 5 C s 101 10.911682 4 C s
159 -6.619340 6 C s 73 6.017453 3 C px
45 5.892663 2 C py 97 5.660291 4 C s
161 -5.615660 6 C py 189 5.355163 7 O px
Vector 87 Occ=0.000000D+00 E= 3.739392D-01
MO Center= -4.8D-01, -4.3D-02, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.735536 1 C s 101 29.928638 4 C s
130 -24.287043 5 C s 72 -24.109002 3 C s
15 22.440821 1 C px 159 -13.364257 6 C s
43 -13.259581 2 C s 161 -12.056131 6 C py
45 11.614169 2 C py 244 10.669952 9 H s
Vector 88 Occ=0.000000D+00 E= 3.854502D-01
MO Center= -9.1D-01, -4.5D-02, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.987126 2 C s 159 -21.518464 6 C s
131 -17.027519 5 C px 103 -16.300221 4 C py
73 16.139117 3 C px 130 13.562951 5 C s
72 -13.289289 3 C s 44 11.138323 2 C px
74 10.472508 3 C py 160 -10.507821 6 C px
Vector 89 Occ=0.000000D+00 E= 4.029913D-01
MO Center= 2.2D+00, 1.3D-01, -1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.958963 4 C s 159 -7.949673 6 C s
43 -7.768137 2 C s 208 -4.980496 8 Na s
14 -4.930031 1 C s 73 -4.229086 3 C px
188 -4.185895 7 O s 131 -4.041078 5 C px
102 -3.696539 4 C px 44 -3.341632 2 C px
Vector 90 Occ=0.000000D+00 E= 4.130340D-01
MO Center= 5.1D-01, 3.5D-02, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.691014 4 C s 14 11.893010 1 C s
188 -6.565972 7 O s 43 -5.506218 2 C s
45 5.076783 2 C py 161 -4.769533 6 C py
159 -4.405362 6 C s 130 -3.986344 5 C s
254 -3.823311 10 H s 10 3.642847 1 C s
Vector 91 Occ=0.000000D+00 E= 4.188889D-01
MO Center= -3.6D-01, -3.4D-02, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.752660 6 C s 43 10.461416 2 C s
161 -8.690825 6 C py 45 -7.968640 2 C py
68 -4.713612 3 C s 126 4.532803 5 C s
284 -4.536410 13 H s 103 -4.432529 4 C py
254 4.178566 10 H s 130 -2.912647 5 C s
Vector 92 Occ=0.000000D+00 E= 4.462701D-01
MO Center= -4.5D-01, -3.3D-02, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.856748 4 C s 14 25.419844 1 C s
43 -15.051704 2 C s 159 -13.698393 6 C s
130 -12.132338 5 C s 102 -11.212241 4 C px
15 8.256745 1 C px 72 -8.259123 3 C s
161 -8.039811 6 C py 10 6.265176 1 C s
Vector 93 Occ=0.000000D+00 E= 4.504236D-01
MO Center= 3.6D-01, 1.2D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.937419 3 C s 14 -9.984394 1 C s
160 8.049951 6 C px 73 -7.515929 3 C px
188 -7.390692 7 O s 101 -6.770172 4 C s
45 -6.157878 2 C py 16 -5.992994 1 C py
159 5.733219 6 C s 130 -5.426053 5 C s
Vector 94 Occ=0.000000D+00 E= 4.530920D-01
MO Center= 1.6D+00, -5.8D-03, -6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.334804 5 C s 72 26.650098 3 C s
16 -17.932923 1 C py 44 -16.843464 2 C px
131 16.511510 5 C px 160 16.438489 6 C px
73 -15.865943 3 C px 159 11.674333 6 C s
43 -11.457391 2 C s 45 -9.348480 2 C py
Vector 95 Occ=0.000000D+00 E= 4.718308D-01
MO Center= 7.3D-01, 3.4D-02, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.896226 4 C s 14 25.618904 1 C s
102 -17.769962 4 C px 159 -14.366571 6 C s
43 -13.839012 2 C s 72 -10.633835 3 C s
130 -9.642826 5 C s 104 7.235932 4 C pz
161 -6.076366 6 C py 45 5.892960 2 C py
Vector 96 Occ=0.000000D+00 E= 4.871470D-01
MO Center= -6.8D-01, -3.2D-02, 3.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.091696 3 C s 130 -11.908020 5 C s
16 -8.724728 1 C py 160 6.579050 6 C px
159 -6.254864 6 C s 43 6.194356 2 C s
44 -6.156679 2 C px 39 -5.164346 2 C s
45 -5.107140 2 C py 155 5.087917 6 C s
Vector 97 Occ=0.000000D+00 E= 5.126860D-01
MO Center= -1.0D+00, -4.5D-02, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.545267 1 C s 97 8.797028 4 C s
72 -6.260712 3 C s 188 -6.269387 7 O s
130 -6.079976 5 C s 10 -5.234482 1 C s
101 4.169275 4 C s 243 -3.748570 9 H s
244 -3.755558 9 H s 45 3.274397 2 C py
center of mass
--------------
x = 0.58089615 y = 0.03344563 z = -0.12682214
moments of inertia (a.u.)
------------------
656.016750764130 -65.214208315806 712.254059235377
-65.214208315806 1854.154747902334 39.774835856856
712.254059235377 39.774835856856 1830.430855722534
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.591916 -10.403807 -10.403807 24.399531
1 0 1 0 0.223999 -0.611342 -0.611342 1.446682
1 0 0 1 -2.089443 0.309339 0.309339 -2.708121
2 2 0 0 -8.242091 -398.938307 -398.938307 789.634522
2 1 1 0 1.567027 -15.522502 -15.522502 32.612031
2 1 0 1 -15.156477 174.960740 174.960740 -365.077956
2 0 2 0 -33.935534 -112.214374 -112.214374 190.493214
2 0 1 1 -0.912685 9.771314 9.771314 -20.455314
2 0 0 2 -29.834136 -101.217461 -101.217461 172.600785
Line search:
step= 1.00 grad=-1.1D-04 hess= 3.5D-05 energy= -469.303038 mode=downhill
new step= 1.60 predicted energy= -469.303050
--------
Step 29
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.16832185 -0.10829117 0.99695226
2 C 6.0000 -1.56391025 1.12000007 0.73406908
3 C 6.0000 -0.27188253 1.18799254 0.23416462
4 C 6.0000 0.47809067 0.02017583 -0.04378227
5 C 6.0000 -0.15071060 -1.21411926 0.24338042
6 C 6.0000 -1.44403519 -1.27102803 0.74502259
7 O 8.0000 1.68645142 0.07426614 -0.54199276
8 Na 11.0000 3.33509066 0.19032331 -1.62928884
9 H 1.0000 -3.18132780 -0.15812356 1.37137258
10 H 1.0000 -2.11349309 2.03559967 0.91765652
11 H 1.0000 0.19472035 2.14792180 0.04847177
12 H 1.0000 0.40748496 -2.12587667 0.06917460
13 H 1.0000 -1.89833241 -2.23580583 0.93769827
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 335.2951845558
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
24.3057352427 1.4357775203 -2.7493725952
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.92467E-07
Largest S eigenvalue : 6.59379E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.92D-07 6.59D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 29348.1
Time prior to 1st pass: 29348.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3030201857 -8.05D+02 1.81D-04 1.97D-04 29412.4
d= 0,ls=0.0,diis 2 -469.3030499486 -2.98D-05 2.01D-05 4.84D-06 29476.8
d= 0,ls=0.0,diis 3 -469.3030500902 -1.42D-07 7.35D-06 5.00D-06 29541.1
Total DFT energy = -469.303050090184
One electron energy = -1311.313869429991
Coulomb energy = 564.343456383830
Exchange-Corr. energy = -57.627821599806
Nuclear repulsion energy = 335.295184555784
Numeric. integr. density = 59.999982458093
Total iterative time = 192.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246411D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658500 8 Na s 207 0.455508 8 Na s
205 -0.276323 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183314D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.548635 8 Na pz 212 0.409602 8 Na pz
213 0.318938 8 Na px 210 0.237911 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183174D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633852 8 Na py 211 0.473199 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181382D+00
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.544253 8 Na px 210 0.407709 8 Na px
215 -0.315641 8 Na pz 212 -0.236566 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.392436D-01
MO Center= 1.3D+00, 5.8D-02, -4.0D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474404 7 O s 184 0.372690 7 O s
93 0.199289 4 C s 176 -0.163885 7 O s
Vector 14 Occ=2.000000D+00 E=-7.962281D-01
MO Center= -1.0D+00, -5.0D-02, 5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235382 2 C s 151 0.234539 6 C s
6 0.232978 1 C s 64 0.181090 3 C s
122 0.179903 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995775D-01
MO Center= -8.6D-01, -4.4D-02, 4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.255390 6 C s 35 0.253816 2 C s
64 0.247525 3 C s 122 -0.245986 5 C s
Vector 16 Occ=2.000000D+00 E=-6.742501D-01
MO Center= -8.3D-01, -4.5D-02, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289494 1 C s 93 -0.227751 4 C s
122 -0.192169 5 C s 64 -0.189816 3 C s
180 0.163535 7 O s
Vector 17 Occ=2.000000D+00 E=-5.607455D-01
MO Center= -7.6D-01, -3.6D-02, 4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207808 2 C s 151 -0.206141 6 C s
64 -0.203055 3 C s 122 0.203322 5 C s
Vector 18 Occ=2.000000D+00 E=-5.403244D-01
MO Center= -8.0D-01, -4.5D-02, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.241206 4 C s 6 0.218258 1 C s
Vector 19 Occ=2.000000D+00 E=-4.665893D-01
MO Center= -1.0D+00, -4.7D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.149547 1 C px
Vector 20 Occ=2.000000D+00 E=-4.165036D-01
MO Center= -2.8D-01, -3.9D-02, 2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.173061 7 O px 93 0.158186 4 C s
Vector 21 Occ=2.000000D+00 E=-4.147300D-01
MO Center= -6.9D-01, -1.4D-02, 4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185436 4 C py 8 0.167497 1 C py
36 -0.154285 2 C px 152 0.154166 6 C px
Vector 22 Occ=2.000000D+00 E=-3.803130D-01
MO Center= -1.0D-01, -9.0D-03, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.201286 7 O px 94 0.191703 4 C px
185 -0.180537 7 O px
Vector 23 Occ=2.000000D+00 E=-3.751409D-01
MO Center= -9.0D-01, -4.4D-02, 5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153467 6 C py
Vector 24 Occ=2.000000D+00 E=-3.464971D-01
MO Center= 2.1D-01, 7.5D-03, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.203750 4 C pz 183 0.183913 7 O pz
187 0.166227 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.188541D-01
MO Center= -1.2D+00, -7.0D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.171881 1 C px 152 -0.155420 6 C px
36 -0.151701 2 C px
Vector 26 Occ=2.000000D+00 E=-3.070397D-01
MO Center= -6.9D-01, -4.0D-02, 4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181743 1 C py 37 -0.154089 2 C py
153 -0.150678 6 C py
Vector 27 Occ=2.000000D+00 E=-2.793005D-01
MO Center= -4.1D-01, -2.2D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223177 7 O pz 187 0.209781 7 O pz
9 -0.178459 1 C pz 179 0.154374 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.146269D-01
MO Center= 1.3D+00, 5.7D-02, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.385725 7 O py 182 0.374392 7 O py
99 -0.268735 4 C py 178 0.262537 7 O py
190 0.155272 7 O py
Vector 29 Occ=2.000000D+00 E=-2.105122D-01
MO Center= -8.7D-01, -4.5D-02, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.188523 2 C pz 154 -0.189208 6 C pz
67 0.183935 3 C pz 125 -0.183068 5 C pz
42 0.159389 2 C pz 158 -0.160092 6 C pz
71 0.157238 3 C pz 129 -0.156531 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.600140D-01
MO Center= -1.6D-01, -1.3D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.219504 7 O pz 183 0.217483 7 O pz
9 0.190470 1 C pz 13 0.186689 1 C pz
125 -0.151685 5 C pz 67 -0.150483 3 C pz
179 0.150770 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.693832D-02
MO Center= 4.1D+00, 2.5D-01, -2.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.068353 8 Na s 209 0.367198 8 Na s
207 -0.207905 8 Na s 101 -0.172424 4 C s
14 -0.170994 1 C s
Vector 32 Occ=0.000000D+00 E=-9.005127D-03
MO Center= 3.8D+00, 2.4D-01, -1.9D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.255343 2 C s 159 -1.245067 6 C s
264 -0.833381 11 H s 274 0.834470 12 H s
130 -0.790857 5 C s 74 0.773870 3 C py
132 0.764138 5 C py 72 0.737343 3 C s
16 -0.706289 1 C py 45 -0.682276 2 C py
Vector 33 Occ=0.000000D+00 E=-8.109465D-03
MO Center= 3.5D+00, 2.1D-01, -1.8D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.034283 1 C s 101 0.732142 4 C s
102 -0.624019 4 C px 43 -0.420103 2 C s
72 -0.420485 3 C s 130 -0.413308 5 C s
224 0.366625 8 Na pz 221 0.352279 8 Na pz
159 -0.341239 6 C s 228 0.290679 8 Na pz
Vector 34 Occ=0.000000D+00 E=-1.064562D-03
MO Center= 6.7D+00, 4.1D-01, -3.7D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.874745 1 C s 102 -1.179198 4 C px
209 0.983851 8 Na s 225 -0.958697 8 Na s
101 0.892858 4 C s 130 -0.780462 5 C s
226 -0.777813 8 Na px 72 -0.734479 3 C s
208 0.649048 8 Na s 161 -0.605951 6 C py
Vector 35 Occ=0.000000D+00 E= 6.194768D-03
MO Center= 7.0D-01, 1.4D-02, -1.3D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.879172 1 C s 102 -1.129757 4 C px
225 1.134362 8 Na s 72 -1.040899 3 C s
101 1.043048 4 C s 130 -1.030207 5 C s
43 -0.911189 2 C s 159 -0.849889 6 C s
15 0.741492 1 C px 244 0.525952 9 H s
Vector 36 Occ=0.000000D+00 E= 1.823670D-02
MO Center= 3.2D+00, 1.9D-01, -1.6D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.669737 8 Na py 130 1.533051 5 C s
72 -1.512670 3 C s 223 -1.419825 8 Na py
159 -1.127601 6 C s 43 1.035002 2 C s
131 -1.038907 5 C px 73 1.030485 3 C px
160 -0.947295 6 C px 44 0.875919 2 C px
Vector 37 Occ=0.000000D+00 E= 1.933069D-02
MO Center= 3.4D+00, 2.0D-01, -1.6D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.353435 8 Na pz 14 -1.009337 1 C s
226 1.002886 8 Na px 224 -0.991576 8 Na pz
222 -0.893582 8 Na px 101 -0.881176 4 C s
102 0.505031 4 C px 43 0.435256 2 C s
130 0.432652 5 C s 159 0.398915 6 C s
Vector 38 Occ=0.000000D+00 E= 2.373505D-02
MO Center= 9.3D-01, 4.6D-02, -6.0D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.463175 1 C s 102 -2.122004 4 C px
222 -1.505448 8 Na px 72 -1.483446 3 C s
130 -1.422913 5 C s 244 -1.413266 9 H s
45 1.232077 2 C py 161 -1.196761 6 C py
224 1.164838 8 Na pz 209 1.120645 8 Na s
Vector 39 Occ=0.000000D+00 E= 3.064931D-02
MO Center= -8.0D-01, -3.9D-02, 4.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.582168 3 C pz 133 0.578412 5 C pz
46 0.559597 2 C pz 162 -0.545335 6 C pz
44 0.284387 2 C px 73 -0.277407 3 C px
131 0.274916 5 C px 160 -0.276077 6 C px
42 0.261768 2 C pz 71 -0.261435 3 C pz
Vector 40 Occ=0.000000D+00 E= 3.522195D-02
MO Center= -3.0D-01, 1.4D-01, 1.5D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.897716 2 C s 159 -3.676030 6 C s
264 -3.277175 11 H s 254 -3.242992 10 H s
274 3.219256 12 H s 284 2.971127 13 H s
16 -2.707092 1 C py 130 -2.660694 5 C s
72 2.627332 3 C s 44 -2.539273 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671297D-02
MO Center= 1.0D+00, -4.6D-02, -5.5D-01, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.403154 1 C s 244 -3.194270 9 H s
159 2.531233 6 C s 284 -2.272641 13 H s
43 2.014077 2 C s 254 -1.888351 10 H s
15 -1.820117 1 C px 226 -1.622558 8 Na px
222 1.610899 8 Na px 161 -1.485531 6 C py
Vector 42 Occ=0.000000D+00 E= 4.761274D-02
MO Center= -2.4D-01, -3.2D-02, 3.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.264327 4 C s 14 8.008981 1 C s
15 6.234924 1 C px 264 -5.389182 11 H s
43 -5.300301 2 C s 159 -5.316125 6 C s
274 -5.292328 12 H s 244 5.068048 9 H s
74 4.229297 3 C py 132 -3.989803 5 C py
Vector 43 Occ=0.000000D+00 E= 5.153217D-02
MO Center= -5.9D-01, -3.3D-02, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.930188 1 C s 17 0.931607 1 C pz
101 -0.888930 4 C s 104 0.879305 4 C pz
130 -0.629196 5 C s 244 -0.624836 9 H s
102 -0.583385 4 C px 133 -0.526334 5 C pz
72 -0.504480 3 C s 162 -0.503009 6 C pz
Vector 44 Occ=0.000000D+00 E= 5.855022D-02
MO Center= -6.5D-01, -3.4D-02, 4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.171376 2 C s 159 -9.999076 6 C s
264 -7.366895 11 H s 274 7.316250 12 H s
131 -7.111873 5 C px 73 6.651390 3 C px
103 -6.254240 4 C py 254 5.629516 10 H s
284 -5.422679 13 H s 44 5.121305 2 C px
Vector 45 Occ=0.000000D+00 E= 6.235160D-02
MO Center= 2.2D+00, 8.7D-02, -1.2D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.604313 1 C s 101 5.600026 4 C s
102 -5.000929 4 C px 244 4.282948 9 H s
15 4.145562 1 C px 130 -3.901641 5 C s
72 -3.879336 3 C s 284 -3.723436 13 H s
161 -3.494860 6 C py 254 -3.429906 10 H s
Vector 46 Occ=0.000000D+00 E= 7.936949D-02
MO Center= 3.7D+00, 2.9D-01, -1.9D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.798598 8 Na py 43 2.740615 2 C s
159 -2.335653 6 C s 72 -1.952100 3 C s
220 1.658289 8 Na py 130 1.514832 5 C s
73 1.416214 3 C px 227 1.389526 8 Na py
131 -1.241255 5 C px 264 1.228437 11 H s
Vector 47 Occ=0.000000D+00 E= 8.086863D-02
MO Center= 1.6D+00, 7.1D-02, -1.6D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.406467 1 C s 284 -3.345498 13 H s
254 -3.296431 10 H s 244 3.034029 9 H s
274 2.906836 12 H s 264 2.827150 11 H s
130 -2.695685 5 C s 101 -2.676086 4 C s
72 -2.599898 3 C s 161 -2.582969 6 C py
Vector 48 Occ=0.000000D+00 E= 8.144007D-02
MO Center= 1.7D+00, 8.4D-02, -1.1D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -4.275526 13 H s 244 4.222528 9 H s
254 -4.232633 10 H s 14 4.088080 1 C s
274 3.651361 12 H s 264 3.581472 11 H s
101 -3.493459 4 C s 130 -3.490658 5 C s
72 -3.462659 3 C s 161 -3.197841 6 C py
Vector 49 Occ=0.000000D+00 E= 9.268577D-02
MO Center= 7.6D-01, 5.2D-02, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.351104 1 C s 102 -7.309023 4 C px
130 -6.682786 5 C s 72 -6.314070 3 C s
104 3.408595 4 C pz 131 3.342603 5 C px
43 -3.010259 2 C s 73 3.007211 3 C px
159 -2.879002 6 C s 161 -2.860690 6 C py
Vector 50 Occ=0.000000D+00 E= 9.739938D-02
MO Center= -1.2D+00, -4.6D-02, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.055412 4 C s 14 3.186354 1 C s
43 -1.797294 2 C s 254 -1.569254 10 H s
15 1.540769 1 C px 159 -1.527641 6 C s
244 1.533892 9 H s 284 -1.527675 13 H s
17 -1.257032 1 C pz 208 -1.218613 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.055041D-01
MO Center= 2.8D+00, 1.6D-01, -1.6D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.834782 4 C s 14 11.768414 1 C s
43 -6.515789 2 C s 102 -6.270193 4 C px
159 -6.180238 6 C s 72 -5.123674 3 C s
130 -5.034255 5 C s 209 3.985327 8 Na s
15 3.163239 1 C px 188 3.150413 7 O s
Vector 52 Occ=0.000000D+00 E= 1.106876D-01
MO Center= -3.8D-01, -2.9D-02, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.734135 6 C s 43 2.683595 2 C s
75 -1.174818 3 C pz 133 1.136523 5 C pz
103 -1.101508 4 C py 45 -0.837059 2 C py
161 -0.825647 6 C py 74 0.756858 3 C py
16 -0.708982 1 C py 264 -0.711208 11 H s
Vector 53 Occ=0.000000D+00 E= 1.205002D-01
MO Center= 1.6D-01, 1.4D-02, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.357646 1 C s 101 6.370729 4 C s
102 -5.052429 4 C px 130 -4.977189 5 C s
72 -4.839037 3 C s 43 -2.928010 2 C s
45 2.813477 2 C py 161 -2.799926 6 C py
159 -2.716200 6 C s 15 2.687057 1 C px
Vector 54 Occ=0.000000D+00 E= 1.306384D-01
MO Center= -8.2D-01, -7.6D-02, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.592982 2 C px 160 -3.366428 6 C px
43 3.093600 2 C s 103 -3.081972 4 C py
130 2.950679 5 C s 72 -2.558396 3 C s
159 -2.081432 6 C s 254 1.750810 10 H s
284 -1.553180 13 H s 46 -1.219786 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.367118D-01
MO Center= -8.6D-01, -1.7D-02, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.393502 4 C s 43 -19.941125 2 C s
159 -19.893407 6 C s 15 8.677274 1 C px
14 7.800110 1 C s 132 -7.685389 5 C py
244 7.435472 9 H s 74 7.147477 3 C py
73 -6.506380 3 C px 131 -5.732902 5 C px
Vector 56 Occ=0.000000D+00 E= 1.467167D-01
MO Center= 2.8D-01, -2.3D-02, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.626882 3 C s 130 -5.682818 5 C s
16 -5.242577 1 C py 44 -4.421355 2 C px
160 4.401244 6 C px 46 3.602636 2 C pz
162 -3.460641 6 C pz 132 3.070625 5 C py
73 -2.468626 3 C px 74 2.466982 3 C py
Vector 57 Occ=0.000000D+00 E= 1.477875D-01
MO Center= -4.6D-01, -3.4D-01, 3.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.575071 1 C s 101 26.283603 4 C s
72 -19.022579 3 C s 130 -17.713470 5 C s
102 -12.166549 4 C px 159 -11.708169 6 C s
15 11.631052 1 C px 43 -11.045701 2 C s
161 -10.631321 6 C py 45 9.602038 2 C py
Vector 58 Occ=0.000000D+00 E= 1.480245D-01
MO Center= -1.3D+00, 5.8D-01, 5.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.305084 2 C px 130 8.332385 5 C s
160 -8.156469 6 C px 254 7.830098 10 H s
16 7.748301 1 C py 72 -6.166151 3 C s
284 -6.174306 13 H s 45 -4.910630 2 C py
264 3.957155 11 H s 132 -3.868475 5 C py
Vector 59 Occ=0.000000D+00 E= 1.486496D-01
MO Center= -2.1D+00, -3.6D-01, 8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.366174 1 C px 244 7.945114 9 H s
130 -6.391798 5 C s 14 6.099958 1 C s
159 -6.095063 6 C s 43 -5.919130 2 C s
101 5.542047 4 C s 74 4.343708 3 C py
72 -4.181391 3 C s 17 -3.609547 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.576302D-01
MO Center= -2.5D-01, 2.3D-01, 2.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.522572 6 C s 43 46.257788 2 C s
73 25.606314 3 C px 131 -25.155820 5 C px
72 -20.744078 3 C s 130 20.786055 5 C s
103 -20.447018 4 C py 44 16.873511 2 C px
160 -16.763792 6 C px 264 -11.577591 11 H s
Vector 61 Occ=0.000000D+00 E= 1.598807D-01
MO Center= 1.6D-01, -2.1D-01, 8.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.921837 1 C s 15 9.375100 1 C px
101 8.249430 4 C s 131 7.418023 5 C px
274 -7.427529 12 H s 264 -6.158663 11 H s
244 5.226963 9 H s 43 -4.308984 2 C s
74 4.264023 3 C py 102 -4.159349 4 C px
Vector 62 Occ=0.000000D+00 E= 1.608307D-01
MO Center= -5.9D-01, -5.0D-02, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.869031 1 C pz 131 -3.477512 5 C px
101 -3.294545 4 C s 14 -3.228390 1 C s
102 3.155789 4 C px 274 2.885461 12 H s
15 -2.632685 1 C px 264 2.629051 11 H s
73 -2.516771 3 C px 244 -2.263687 9 H s
Vector 63 Occ=0.000000D+00 E= 1.684380D-01
MO Center= -6.4D-01, -3.2D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.456729 2 C s 74 -3.204141 3 C py
159 -3.143344 6 C s 132 -3.094358 5 C py
103 2.682594 4 C py 68 -2.038290 3 C s
126 2.016273 5 C s 131 2.012259 5 C px
39 -1.537200 2 C s 155 1.527522 6 C s
Vector 64 Occ=0.000000D+00 E= 1.701395D-01
MO Center= -5.1D-01, -6.3D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.770348 4 C pz 133 -4.631741 5 C pz
75 -4.549491 3 C pz 162 4.060720 6 C pz
46 3.895888 2 C pz 17 -3.692297 1 C pz
102 3.082038 4 C px 15 -2.878300 1 C px
131 -2.711110 5 C px 73 -2.628144 3 C px
Vector 65 Occ=0.000000D+00 E= 1.833474D-01
MO Center= -4.5D-01, -1.5D-01, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.161063 5 C py 161 -9.849235 6 C py
74 9.790558 3 C py 45 -8.695847 2 C py
103 -7.945211 4 C py 274 7.312139 12 H s
264 -6.986137 11 H s 43 5.314546 2 C s
284 -5.125252 13 H s 254 4.760757 10 H s
Vector 66 Occ=0.000000D+00 E= 1.873244D-01
MO Center= -3.6D-01, 9.9D-02, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.947500 1 C s 101 -14.386209 4 C s
72 -11.807430 3 C s 130 -11.480977 5 C s
45 9.832771 2 C py 161 -8.516092 6 C py
43 8.303322 2 C s 74 -8.060151 3 C py
132 7.567348 5 C py 160 7.001485 6 C px
Vector 67 Occ=0.000000D+00 E= 1.925810D-01
MO Center= 1.3D+00, 9.5D-02, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.285127 1 C py 72 -6.149095 3 C s
130 6.011688 5 C s 44 5.715401 2 C px
160 -5.536748 6 C px 75 -3.150880 3 C pz
103 -3.019764 4 C py 133 3.034592 5 C pz
131 -2.766006 5 C px 73 2.675441 3 C px
Vector 68 Occ=0.000000D+00 E= 1.961908D-01
MO Center= -1.7D+00, -1.1D-01, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.829491 4 C s 14 -15.601016 1 C s
44 -11.738141 2 C px 160 -11.640610 6 C px
15 8.917131 1 C px 43 -8.363601 2 C s
244 8.177507 9 H s 284 -8.004360 13 H s
254 -7.915905 10 H s 159 -7.617303 6 C s
Vector 69 Occ=0.000000D+00 E= 2.173765D-01
MO Center= 1.5D-01, 3.1D-02, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.053367 1 C s 72 -26.294441 3 C s
130 -25.429934 5 C s 45 10.851354 2 C py
160 10.238037 6 C px 161 -9.802827 6 C py
44 9.545180 2 C px 15 8.564189 1 C px
73 7.717865 3 C px 131 6.732552 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264408D-01
MO Center= -1.2D+00, -5.9D-02, 6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -75.085320 6 C s 43 73.675492 2 C s
16 -33.430210 1 C py 103 -22.527059 4 C py
45 -16.298346 2 C py 161 -14.526470 6 C py
72 14.418185 3 C s 130 -12.809313 5 C s
131 -12.245449 5 C px 73 10.867072 3 C px
Vector 71 Occ=0.000000D+00 E= 2.321029D-01
MO Center= -3.8D-01, -1.1D-02, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.072306 1 C s 101 10.774171 4 C s
130 -7.509329 5 C s 72 -6.661014 3 C s
159 -6.155965 6 C s 43 -5.289074 2 C s
15 4.654781 1 C px 102 -4.296140 4 C px
162 -3.885407 6 C pz 46 -3.657276 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.388232D-01
MO Center= 7.3D-01, 3.0D-02, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 73.865356 1 C s 101 49.493599 4 C s
130 -36.470666 5 C s 72 -32.021139 3 C s
43 -28.464789 2 C s 159 -27.291805 6 C s
102 -19.755980 4 C px 15 13.420087 1 C px
161 -12.456285 6 C py 104 11.667649 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.422969D-01
MO Center= -7.3D-01, -7.0D-02, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 67.032456 3 C s 130 -65.694775 5 C s
16 -46.886539 1 C py 160 45.618518 6 C px
44 -43.509575 2 C px 73 -35.633489 3 C px
131 35.544482 5 C px 159 32.081929 6 C s
43 -28.673770 2 C s 103 25.022385 4 C py
Vector 74 Occ=0.000000D+00 E= 2.503213D-01
MO Center= 1.4D+00, 1.1D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 53.669252 4 C s 43 -26.705813 2 C s
14 -24.590417 1 C s 159 -22.170999 6 C s
73 -18.717470 3 C px 72 15.789735 3 C s
131 -14.835876 5 C px 44 -14.053253 2 C px
130 12.376963 5 C s 160 -12.271329 6 C px
Vector 75 Occ=0.000000D+00 E= 2.589039D-01
MO Center= 9.3D-01, 4.2D-02, -9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.708057 4 C s 43 -33.789050 2 C s
159 -31.393521 6 C s 73 -13.890874 3 C px
131 -12.217958 5 C px 132 -9.872502 5 C py
160 -9.887643 6 C px 44 -9.482589 2 C px
74 8.783144 3 C py 75 7.785497 3 C pz
Vector 76 Occ=0.000000D+00 E= 2.633600D-01
MO Center= 3.9D-01, 4.2D-02, -2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.097422 4 C s 14 8.100609 1 C s
102 -7.313241 4 C px 159 -6.084409 6 C s
43 -5.336845 2 C s 132 -5.130379 5 C py
74 4.946478 3 C py 160 -4.202949 6 C px
264 -4.048244 11 H s 274 -3.901593 12 H s
Vector 77 Occ=0.000000D+00 E= 2.881194D-01
MO Center= 1.9D+00, 1.1D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.038926 1 C s 101 35.475537 4 C s
130 -24.887277 5 C s 102 -22.117818 4 C px
72 -21.343807 3 C s 159 -19.015806 6 C s
43 -18.345756 2 C s 15 14.258835 1 C px
131 11.371421 5 C px 161 -10.243496 6 C py
Vector 78 Occ=0.000000D+00 E= 3.029263D-01
MO Center= -3.0D-01, -1.3D-02, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -44.975856 3 C s 130 44.212590 5 C s
16 42.779633 1 C py 160 -32.475754 6 C px
44 31.059911 2 C px 43 -21.187412 2 C s
159 21.082814 6 C s 45 16.265988 2 C py
132 -13.515860 5 C py 161 12.813344 6 C py
Vector 79 Occ=0.000000D+00 E= 3.137369D-01
MO Center= -1.3D+00, -1.3D-01, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.642969 1 C s 101 -32.387549 4 C s
130 -23.799692 5 C s 159 18.950461 6 C s
72 -17.851746 3 C s 43 17.078889 2 C s
160 16.479029 6 C px 131 15.385235 5 C px
161 -14.698983 6 C py 132 14.282205 5 C py
Vector 80 Occ=0.000000D+00 E= 3.172630D-01
MO Center= 1.6D+00, 2.1D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.187921 3 C s 130 -50.388939 5 C s
16 -33.621118 1 C py 44 -32.209036 2 C px
73 -31.531798 3 C px 160 31.232567 6 C px
131 27.512659 5 C px 43 -22.752764 2 C s
45 -20.012569 2 C py 159 18.079183 6 C s
Vector 81 Occ=0.000000D+00 E= 3.233502D-01
MO Center= -7.1D-01, 2.8D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.586952 4 C s 159 -17.469054 6 C s
43 -15.562469 2 C s 15 12.576054 1 C px
14 11.146534 1 C s 97 -9.352172 4 C s
244 8.177712 9 H s 72 -6.984484 3 C s
44 -6.508212 2 C px 160 -6.498917 6 C px
Vector 82 Occ=0.000000D+00 E= 3.272618D-01
MO Center= -4.3D-01, -6.1D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.648787 6 C py 45 10.055596 2 C py
14 9.864281 1 C s 130 -9.274024 5 C s
74 -9.178336 3 C py 132 8.987348 5 C py
72 -8.718820 3 C s 284 -6.963565 13 H s
264 6.860526 11 H s 254 -6.599861 10 H s
Vector 83 Occ=0.000000D+00 E= 3.301833D-01
MO Center= -4.9D-01, -5.5D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 16.842978 2 C px 160 -16.839992 6 C px
72 -16.724363 3 C s 159 -15.979397 6 C s
130 15.742941 5 C s 16 13.655354 1 C py
43 12.215716 2 C s 131 -11.033436 5 C px
73 10.508365 3 C px 103 -10.393538 4 C py
Vector 84 Occ=0.000000D+00 E= 3.375501D-01
MO Center= 1.5D+00, 6.4D-02, -8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.980993 1 C s 101 19.870302 4 C s
43 -11.569098 2 C s 15 9.346755 1 C px
130 -9.216247 5 C s 159 -7.000855 6 C s
72 -6.903736 3 C s 102 -5.805298 4 C px
244 4.769602 9 H s 189 4.363661 7 O px
Vector 85 Occ=0.000000D+00 E= 3.425172D-01
MO Center= 1.9D-01, -4.3D-02, -1.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.547376 2 C s 159 -45.244487 6 C s
72 -29.031706 3 C s 130 28.615934 5 C s
73 28.197817 3 C px 131 -27.806640 5 C px
103 -25.551515 4 C py 44 22.525345 2 C px
160 -22.058146 6 C px 16 13.067598 1 C py
Vector 86 Occ=0.000000D+00 E= 3.588892D-01
MO Center= 2.3D+00, 1.5D-01, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.326589 1 C s 72 -13.283859 3 C s
130 -12.156527 5 C s 101 10.976196 4 C s
159 -6.614294 6 C s 73 5.720129 3 C px
45 5.611755 2 C py 97 5.543777 4 C s
161 -5.324742 6 C py 189 5.224855 7 O px
Vector 87 Occ=0.000000D+00 E= 3.739041D-01
MO Center= -4.5D-01, -4.2D-02, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.412963 1 C s 101 30.268715 4 C s
130 -24.270884 5 C s 72 -23.875429 3 C s
15 22.343360 1 C px 43 -13.543519 2 C s
159 -13.389807 6 C s 161 -11.958304 6 C py
45 11.537639 2 C py 244 10.614472 9 H s
Vector 88 Occ=0.000000D+00 E= 3.856245D-01
MO Center= -9.1D-01, -4.6D-02, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.112456 2 C s 159 -21.691867 6 C s
131 -17.085642 5 C px 103 -16.348569 4 C py
73 16.215228 3 C px 130 13.551702 5 C s
72 -13.351367 3 C s 44 11.155565 2 C px
74 10.493077 3 C py 160 -10.523085 6 C px
Vector 89 Occ=0.000000D+00 E= 4.018123D-01
MO Center= 2.1D+00, 1.3D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.546652 4 C s 159 -8.054781 6 C s
43 -7.986438 2 C s 14 -5.987691 1 C s
208 -4.999224 8 Na s 73 -4.743855 3 C px
188 -4.511711 7 O s 131 -4.467119 5 C px
44 -3.612495 2 C px 102 -3.454183 4 C px
Vector 90 Occ=0.000000D+00 E= 4.129982D-01
MO Center= 5.3D-01, 3.2D-02, 1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.825700 4 C s 14 11.981987 1 C s
188 -6.285139 7 O s 45 5.010862 2 C py
43 -4.939435 2 C s 161 -4.831463 6 C py
130 -4.052266 5 C s 159 -4.045379 6 C s
254 -3.758159 10 H s 72 -3.646890 3 C s
Vector 91 Occ=0.000000D+00 E= 4.190930D-01
MO Center= -3.5D-01, -2.9D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.714573 6 C s 43 10.658453 2 C s
161 -8.567858 6 C py 45 -7.945283 2 C py
68 -4.722742 3 C s 126 4.565619 5 C s
284 -4.468690 13 H s 103 -4.439972 4 C py
254 4.197759 10 H s 155 2.882507 6 C s
Vector 92 Occ=0.000000D+00 E= 4.471240D-01
MO Center= -4.7D-01, -3.5D-02, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.969063 4 C s 14 24.944457 1 C s
43 -14.738668 2 C s 159 -13.124186 6 C s
130 -12.368652 5 C s 102 -10.728238 4 C px
15 8.020042 1 C px 161 -8.047662 6 C py
72 -7.725285 3 C s 10 6.274093 1 C s
Vector 93 Occ=0.000000D+00 E= 4.512922D-01
MO Center= 5.6D-01, 1.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.652462 3 C s 160 11.423366 6 C px
73 -10.735839 3 C px 130 -10.768689 5 C s
14 -10.290927 1 C s 16 -9.668375 1 C py
159 8.517697 6 C s 45 -8.244607 2 C py
101 -7.613013 4 C s 188 -6.574145 7 O s
Vector 94 Occ=0.000000D+00 E= 4.531488D-01
MO Center= 1.4D+00, -7.8D-02, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -25.561098 5 C s 72 23.428341 3 C s
16 -16.239816 1 C py 44 -15.963011 2 C px
131 15.575504 5 C px 160 14.320369 6 C px
73 -13.851906 3 C px 43 -10.734979 2 C s
159 10.019795 6 C s 161 -8.726948 6 C py
Vector 95 Occ=0.000000D+00 E= 4.719545D-01
MO Center= 7.8D-01, 3.7D-02, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.157205 4 C s 14 26.165660 1 C s
102 -17.953500 4 C px 159 -14.477417 6 C s
43 -13.918452 2 C s 72 -10.877083 3 C s
130 -9.862029 5 C s 104 7.284559 4 C pz
161 -6.246225 6 C py 45 6.054429 2 C py
Vector 96 Occ=0.000000D+00 E= 4.872110D-01
MO Center= -6.8D-01, -3.4D-02, 3.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.987469 3 C s 130 -11.775118 5 C s
16 -8.652274 1 C py 160 6.499550 6 C px
43 6.297856 2 C s 159 -6.307017 6 C s
44 -6.079622 2 C px 39 -5.160332 2 C s
45 -5.076907 2 C py 155 5.094614 6 C s
Vector 97 Occ=0.000000D+00 E= 5.131228D-01
MO Center= -1.0D+00, -4.4D-02, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.567223 1 C s 97 8.860000 4 C s
72 -6.325119 3 C s 188 -6.296843 7 O s
130 -6.069326 5 C s 10 -5.346841 1 C s
101 4.086974 4 C s 244 -3.788331 9 H s
243 -3.765447 9 H s 45 3.264850 2 C py
center of mass
--------------
x = 0.57911374 y = 0.03324614 z = -0.12765940
moments of inertia (a.u.)
------------------
656.428719287040 -65.088986346122 711.821939235500
-65.088986346122 1852.743844029888 39.775509087645
711.821939235500 39.775509087645 1828.666220265229
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.593526 -10.356105 -10.356105 24.305735
1 0 1 0 0.224048 -0.605865 -0.605865 1.435778
1 0 0 1 -2.107134 0.321119 0.321119 -2.749373
2 2 0 0 -8.355290 -398.506461 -398.506461 788.657633
2 1 1 0 1.568993 -15.483312 -15.483312 32.535618
2 1 0 1 -15.237537 174.809428 174.809428 -364.856392
2 0 2 0 -33.944809 -112.226514 -112.226514 190.508220
2 0 1 1 -0.919794 9.765798 9.765798 -20.451390
2 0 0 2 -29.738143 -101.257590 -101.257590 172.777036
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.097534 -0.204641 1.883967 0.000470 -0.000436 0.001450
2 C -2.955362 2.116493 1.387189 0.001110 0.000371 -0.000674
3 C -0.513783 2.244980 0.442507 -0.001614 -0.000583 0.000579
4 C 0.903460 0.038127 -0.082736 0.003587 0.000970 -0.001717
5 C -0.284802 -2.294353 0.459922 0.000306 0.000729 -0.000566
6 C -2.728831 -2.401895 1.407889 -0.000071 0.000310 -0.000132
7 O 3.186931 0.140343 -1.024218 -0.001907 -0.000829 0.000261
8 Na 6.302407 0.359659 -3.078909 -0.000942 -0.000040 0.000344
9 H -6.011838 -0.298810 2.591518 -0.000138 -0.000104 -0.000483
10 H -3.993923 3.846726 1.734119 -0.000536 -0.000255 -0.000352
11 H 0.367968 4.058984 0.091598 0.000283 -0.000068 0.000690
12 H 0.770035 -4.017324 0.130721 -0.000001 -0.000159 0.000932
13 H -3.587328 -4.225060 1.771993 -0.000546 0.000095 -0.000330
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 166.12 |
----------------------------------------
| WALL | 0.15 | 166.42 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -469.30305009 -8.9D-05 0.00160 0.00032 0.01008 0.04301 29807.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39396 0.00002
2 Stretch 1 6 1.39284 -0.00070
3 Stretch 1 9 1.08114 -0.00003
4 Stretch 2 3 1.38703 -0.00064
5 Stretch 2 10 1.08354 -0.00000
6 Stretch 3 4 1.41545 0.00027
7 Stretch 3 11 1.08336 -0.00006
8 Stretch 4 5 1.41469 -0.00024
9 Stretch 4 7 1.30816 -0.00160
10 Stretch 4 8 3.27188 -0.00129
11 Stretch 5 6 1.38837 0.00018
12 Stretch 5 12 1.08316 -0.00002
13 Stretch 6 13 1.08365 0.00009
14 Stretch 7 8 1.97831 0.00029
15 Bend 1 2 3 121.00132 0.00011
16 Bend 1 2 10 119.51841 -0.00029
17 Bend 1 6 5 121.03367 0.00008
18 Bend 1 6 13 119.54167 -0.00025
19 Bend 2 1 6 118.42441 0.00002
20 Bend 2 1 9 120.81024 0.00004
21 Bend 2 3 4 121.59307 0.00016
22 Bend 2 3 11 120.42506 -0.00006
23 Bend 3 2 10 119.47937 0.00019
24 Bend 3 4 5 116.38985 -0.00041
25 Bend 3 4 7 122.01200 0.00043
26 Bend 3 4 8 120.99153 0.00043
27 Bend 4 3 11 117.98143 -0.00011
28 Bend 4 5 6 121.54433 0.00004
29 Bend 4 5 12 118.21082 0.00019
30 Bend 4 7 8 168.97031 0.00008
31 Bend 4 8 7 4.38696 -0.00009
32 Bend 5 4 7 121.59798 -0.00002
33 Bend 5 4 8 122.13092 -0.00002
34 Bend 5 6 13 119.42366 0.00017
35 Bend 6 1 9 120.75705 -0.00006
36 Bend 6 5 12 120.24305 -0.00023
37 Bend 7 4 8 6.64273 0.00002
38 Torsion 1 2 3 4 0.75629 0.00012
39 Torsion 1 2 3 11 -178.99673 0.00012
40 Torsion 1 6 5 4 -0.61940 -0.00010
41 Torsion 1 6 5 12 178.88250 -0.00014
42 Torsion 2 1 6 5 -0.03146 0.00007
43 Torsion 2 1 6 13 -179.66494 0.00015
44 Torsion 2 3 4 5 -1.33710 -0.00014
45 Torsion 2 3 4 7 178.51714 -0.00011
46 Torsion 2 3 4 8 170.81689 -0.00017
47 Torsion 3 2 1 6 -0.03604 -0.00008
48 Torsion 3 2 1 9 -178.99603 0.00015
49 Torsion 3 4 5 6 1.26883 0.00013
50 Torsion 3 4 5 12 -178.24286 0.00017
51 Torsion 3 4 7 8 -83.19243 -0.00002
52 Torsion 3 4 8 7 100.83571 0.00006
53 Torsion 4 3 2 10 -178.89585 0.00021
54 Torsion 4 5 6 13 179.01452 -0.00018
55 Torsion 5 4 3 11 178.42174 -0.00013
56 Torsion 5 4 7 8 96.65427 0.00001
57 Torsion 5 4 8 7 -87.46699 0.00001
58 Torsion 5 6 1 9 178.92911 -0.00016
59 Torsion 6 1 2 10 179.61596 -0.00016
60 Torsion 6 5 4 7 -178.58606 0.00010
61 Torsion 6 5 4 8 -170.78811 0.00011
62 Torsion 7 4 3 11 -1.72402 -0.00010
63 Torsion 7 4 5 12 1.90225 0.00013
64 Torsion 8 4 3 11 -9.42427 -0.00016
65 Torsion 8 4 5 12 9.70020 0.00015
66 Torsion 9 1 2 10 0.65597 0.00007
67 Torsion 9 1 6 13 -0.70438 -0.00008
68 Torsion 10 2 3 11 1.35113 0.00020
69 Torsion 12 5 6 13 -1.48358 -0.00022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.90610E-07
Largest S eigenvalue : 6.44365E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.91D-07 6.44D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 29735.7
Time prior to 1st pass: 29735.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3027640122 -8.04D+02 5.72D-04 2.11D-03 29799.8
d= 0,ls=0.0,diis 2 -469.3031114561 -3.47D-04 7.33D-05 6.21D-05 29863.9
d= 0,ls=0.0,diis 3 -469.3031084065 3.05D-06 3.24D-05 1.23D-04 29927.9
d= 0,ls=0.0,diis 4 -469.3031204630 -1.21D-05 9.42D-06 9.67D-06 29992.0
d= 0,ls=0.0,diis 5 -469.3031215208 -1.06D-06 2.71D-06 4.10D-07 30056.1
d= 0,ls=0.0,diis 6 -469.3031215623 -4.14D-08 1.06D-06 1.30D-07 30120.1
Total DFT energy = -469.303121562258
One electron energy = -1310.909244362444
Coulomb energy = 564.143268409420
Exchange-Corr. energy = -57.625686669653
Nuclear repulsion energy = 335.088541060418
Numeric. integr. density = 59.999992339281
Total iterative time = 384.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246536D+00
MO Center= 3.4D+00, 2.0D-01, -1.6D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658511 8 Na s 207 0.455489 8 Na s
205 -0.276325 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183431D+00
MO Center= 3.4D+00, 2.0D-01, -1.6D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.558605 8 Na pz 212 0.416998 8 Na pz
213 0.301215 8 Na px 210 0.224699 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183305D+00
MO Center= 3.4D+00, 2.0D-01, -1.6D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633696 8 Na py 211 0.473090 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181492D+00
MO Center= 3.4D+00, 2.0D-01, -1.6D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.553807 8 Na px 210 0.414896 8 Na px
215 -0.298324 8 Na pz 212 -0.223581 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.381820D-01
MO Center= 1.3D+00, 5.8D-02, -4.2D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474471 7 O s 184 0.372643 7 O s
93 0.199826 4 C s 176 -0.163887 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960594D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235083 2 C s 151 0.234778 6 C s
6 0.232973 1 C s 64 0.180481 3 C s
122 0.180166 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995370D-01
MO Center= -8.7D-01, -4.6D-02, 4.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254410 2 C s 151 -0.254736 6 C s
64 0.246810 3 C s 122 -0.246781 5 C s
Vector 16 Occ=2.000000D+00 E=-6.741022D-01
MO Center= -8.3D-01, -4.4D-02, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289485 1 C s 93 -0.227580 4 C s
64 -0.191205 3 C s 122 -0.191320 5 C s
180 0.163875 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606856D-01
MO Center= -7.6D-01, -4.0D-02, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207088 2 C s 151 -0.207158 6 C s
64 -0.203494 3 C s 122 0.203162 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402865D-01
MO Center= -8.1D-01, -4.4D-02, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240946 4 C s 6 0.218530 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664771D-01
MO Center= -1.0D+00, -5.0D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.148821 1 C px
Vector 20 Occ=2.000000D+00 E=-4.164094D-01
MO Center= -2.9D-01, -3.4D-02, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.172212 7 O px 93 0.159073 4 C s
Vector 21 Occ=2.000000D+00 E=-4.144401D-01
MO Center= -7.0D-01, -2.2D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185406 4 C py 8 0.168554 1 C py
152 0.154412 6 C px 36 -0.152422 2 C px
Vector 22 Occ=2.000000D+00 E=-3.800162D-01
MO Center= -1.1D-01, -9.7D-03, 1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.202280 7 O px 94 0.190458 4 C px
185 -0.181998 7 O px
Vector 23 Occ=2.000000D+00 E=-3.752549D-01
MO Center= -9.1D-01, -4.5D-02, 5.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153462 6 C py
Vector 24 Occ=2.000000D+00 E=-3.460341D-01
MO Center= 1.9D-01, 5.4D-03, 5.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.202123 4 C pz 183 0.182961 7 O pz
187 0.166257 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.185556D-01
MO Center= -1.2D+00, -6.6D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.169950 1 C px 152 -0.154906 6 C px
36 -0.151949 2 C px
Vector 26 Occ=2.000000D+00 E=-3.071732D-01
MO Center= -6.9D-01, -3.9D-02, 4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181263 1 C py 37 -0.153816 2 C py
153 -0.150446 6 C py
Vector 27 Occ=2.000000D+00 E=-2.788923D-01
MO Center= -4.0D-01, -2.3D-02, 2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223841 7 O pz 187 0.211403 7 O pz
9 -0.177207 1 C pz 179 0.154908 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.144212D-01
MO Center= 1.3D+00, 5.7D-02, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386047 7 O py 182 0.374765 7 O py
99 -0.270031 4 C py 178 0.262833 7 O py
190 0.156374 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104347D-01
MO Center= -8.7D-01, -4.7D-02, 4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.187902 2 C pz 154 -0.188069 6 C pz
67 0.182976 3 C pz 125 -0.182839 5 C pz
42 0.158726 2 C pz 158 -0.159020 6 C pz
71 0.156199 3 C pz 129 -0.156127 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.599385D-01
MO Center= -1.6D-01, -1.2D-02, 1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.221271 7 O pz 183 0.217458 7 O pz
9 0.189239 1 C pz 13 0.185868 1 C pz
67 -0.150288 3 C pz 125 -0.150518 5 C pz
179 0.150853 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.681472D-02
MO Center= 4.2D+00, 2.6D-01, -2.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.079851 8 Na s 209 0.373620 8 Na s
207 -0.208364 8 Na s 189 -0.160543 7 O px
97 -0.158631 4 C s
Vector 32 Occ=0.000000D+00 E=-8.954750D-03
MO Center= 3.8D+00, 2.4D-01, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.260371 2 C s 159 -1.248950 6 C s
264 -0.833810 11 H s 274 0.836312 12 H s
74 0.772041 3 C py 130 -0.766222 5 C s
132 0.763376 5 C py 72 0.726743 3 C s
16 -0.699023 1 C py 45 -0.683786 2 C py
Vector 33 Occ=0.000000D+00 E=-8.184883D-03
MO Center= 3.6D+00, 2.2D-01, -1.7D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.811658 1 C s 101 0.596092 4 C s
102 -0.518342 4 C px 224 0.372861 8 Na pz
221 0.354172 8 Na pz 43 -0.347227 2 C s
72 -0.324388 3 C s 130 -0.317652 5 C s
228 0.300764 8 Na pz 159 -0.273903 6 C s
Vector 34 Occ=0.000000D+00 E=-1.059768D-03
MO Center= 6.9D+00, 4.4D-01, -3.5D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.939463 1 C s 102 -1.200854 4 C px
209 0.984159 8 Na s 225 -0.960878 8 Na s
101 0.945603 4 C s 130 -0.805833 5 C s
226 -0.791010 8 Na px 72 -0.746374 3 C s
208 0.648061 8 Na s 161 -0.626207 6 C py
Vector 35 Occ=0.000000D+00 E= 6.239988D-03
MO Center= 6.8D-01, 9.9D-03, -1.6D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.887253 1 C s 225 1.132567 8 Na s
102 -1.120232 4 C px 101 1.051643 4 C s
72 -1.037889 3 C s 130 -1.023224 5 C s
43 -0.922002 2 C s 159 -0.858766 6 C s
15 0.742907 1 C px 226 -0.528323 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.825657D-02
MO Center= 3.3D+00, 2.0D-01, -1.5D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.672495 8 Na py 130 1.489051 5 C s
72 -1.473701 3 C s 223 -1.426326 8 Na py
159 -1.133433 6 C s 131 -1.045174 5 C px
73 1.038770 3 C px 43 1.029434 2 C s
160 -0.948253 6 C px 44 0.872408 2 C px
Vector 37 Occ=0.000000D+00 E= 1.923588D-02
MO Center= 3.5D+00, 2.1D-01, -1.5D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.422198 8 Na pz 224 -1.068845 8 Na pz
226 0.912949 8 Na px 14 -0.819211 1 C s
222 -0.789477 8 Na px 101 -0.715044 4 C s
102 0.439014 4 C px 43 0.360557 2 C s
130 0.346159 5 C s 159 0.323161 6 C s
Vector 38 Occ=0.000000D+00 E= 2.373106D-02
MO Center= 9.3D-01, 4.6D-02, -5.3D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.405164 1 C s 102 -2.082144 4 C px
222 -1.584769 8 Na px 72 -1.452475 3 C s
244 -1.425316 9 H s 130 -1.381475 5 C s
45 1.209093 2 C py 161 -1.189922 6 C py
209 1.120069 8 Na s 284 -1.067126 13 H s
Vector 39 Occ=0.000000D+00 E= 3.062978D-02
MO Center= -8.1D-01, -4.3D-02, 4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.585692 3 C pz 133 0.578758 5 C pz
46 0.563441 2 C pz 162 -0.551918 6 C pz
73 -0.267577 3 C px 44 0.266021 2 C px
131 0.262970 5 C px 42 0.260905 2 C pz
71 -0.261219 3 C pz 129 0.261599 5 C pz
Vector 40 Occ=0.000000D+00 E= 3.523681D-02
MO Center= -2.9D-01, 1.4D-01, 1.7D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.983566 2 C s 159 -3.735518 6 C s
264 -3.289407 11 H s 254 -3.235727 10 H s
274 3.238886 12 H s 284 2.949609 13 H s
16 -2.684819 1 C py 130 -2.570825 5 C s
72 2.546414 3 C s 44 -2.482721 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671731D-02
MO Center= 1.1D+00, -4.5D-02, -5.4D-01, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.805092 1 C s 244 -3.129406 9 H s
159 2.386240 6 C s 284 -2.323808 13 H s
254 -1.913547 10 H s 43 1.775398 2 C s
15 -1.684017 1 C px 222 1.656724 8 Na px
226 -1.657031 8 Na px 161 -1.580699 6 C py
Vector 42 Occ=0.000000D+00 E= 4.763698D-02
MO Center= -2.6D-01, -2.9D-02, 3.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.372174 4 C s 14 8.218847 1 C s
15 6.286454 1 C px 43 -5.404337 2 C s
159 -5.428687 6 C s 264 -5.414540 11 H s
274 -5.294598 12 H s 244 5.124975 9 H s
74 4.277817 3 C py 102 -3.976602 4 C px
Vector 43 Occ=0.000000D+00 E= 5.155864D-02
MO Center= -6.0D-01, -3.1D-02, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.950504 1 C pz 101 -0.926001 4 C s
104 0.725194 4 C pz 244 -0.581449 9 H s
14 0.500546 1 C s 264 0.499606 11 H s
162 -0.492254 6 C pz 46 -0.462017 2 C pz
222 0.457194 8 Na px 133 -0.452260 5 C pz
Vector 44 Occ=0.000000D+00 E= 5.859808D-02
MO Center= -6.6D-01, -4.0D-02, 4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.086215 2 C s 159 -9.965612 6 C s
264 -7.370978 11 H s 274 7.306209 12 H s
131 -7.093011 5 C px 73 6.619369 3 C px
103 -6.335897 4 C py 254 5.625005 10 H s
284 -5.428428 13 H s 44 5.047928 2 C px
Vector 45 Occ=0.000000D+00 E= 6.221665D-02
MO Center= 2.2D+00, 9.3D-02, -1.1D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.033409 1 C s 101 5.890515 4 C s
102 -5.202965 4 C px 244 4.274493 9 H s
15 4.196300 1 C px 130 -4.092025 5 C s
72 -3.979026 3 C s 284 -3.735995 13 H s
161 -3.612502 6 C py 254 -3.427695 10 H s
Vector 46 Occ=0.000000D+00 E= 7.936274D-02
MO Center= 3.8D+00, 3.0D-01, -1.8D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.800300 2 C s 223 -2.799426 8 Na py
159 -2.378003 6 C s 72 -1.977025 3 C s
220 1.662903 8 Na py 130 1.561462 5 C s
73 1.478599 3 C px 227 1.389506 8 Na py
131 -1.316256 5 C px 264 1.231860 11 H s
Vector 47 Occ=0.000000D+00 E= 8.104289D-02
MO Center= 2.5D+00, 1.4D-01, -1.8D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.441992 1 C s 284 -2.158102 13 H s
254 -2.133768 10 H s 224 1.964893 8 Na pz
244 1.921957 9 H s 274 1.852782 12 H s
130 -1.827152 5 C s 264 1.816318 11 H s
72 -1.746308 3 C s 161 -1.710496 6 C py
Vector 48 Occ=0.000000D+00 E= 8.160637D-02
MO Center= 8.8D-01, 3.3D-02, 1.9D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.420107 1 C s 284 -5.045837 13 H s
254 -5.010851 10 H s 244 4.884649 9 H s
130 -4.337630 5 C s 72 -4.277465 3 C s
274 4.286588 12 H s 264 4.231762 11 H s
101 -3.991258 4 C s 161 -3.891662 6 C py
Vector 49 Occ=0.000000D+00 E= 9.290439D-02
MO Center= 7.1D-01, 4.9D-02, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.991683 1 C s 102 -7.311129 4 C px
130 -6.469608 5 C s 72 -6.057258 3 C s
104 3.405379 4 C pz 131 3.360071 5 C px
43 -3.054897 2 C s 73 2.951768 3 C px
159 -2.961521 6 C s 161 -2.739109 6 C py
Vector 50 Occ=0.000000D+00 E= 9.711667D-02
MO Center= -1.3D+00, -5.2D-02, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.206788 4 C s 14 2.476157 1 C s
43 -1.476659 2 C s 244 1.283706 9 H s
254 -1.285566 10 H s 284 -1.247567 13 H s
159 -1.233921 6 C s 17 -1.226577 1 C pz
15 1.216847 1 C px 208 -1.057388 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.054059D-01
MO Center= 2.9D+00, 1.6D-01, -1.5D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.661899 1 C s 101 12.500996 4 C s
43 -6.888012 2 C s 102 -6.562201 4 C px
159 -6.490839 6 C s 72 -5.452050 3 C s
130 -5.284134 5 C s 209 3.975707 8 Na s
15 3.384221 1 C px 188 3.172624 7 O s
Vector 52 Occ=0.000000D+00 E= 1.108921D-01
MO Center= -3.8D-01, -2.8D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.045653 6 C s 43 2.018010 2 C s
75 -1.098177 3 C pz 133 1.054479 5 C pz
103 -0.806293 4 C py 45 -0.624446 2 C py
16 -0.602866 1 C py 161 -0.587329 6 C py
74 0.583829 3 C py 132 0.554829 5 C py
Vector 53 Occ=0.000000D+00 E= 1.210890D-01
MO Center= 1.6D-01, 1.4D-02, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.218562 1 C s 101 4.687431 4 C s
102 -3.791006 4 C px 130 -3.654560 5 C s
72 -3.543808 3 C s 43 -2.187490 2 C s
161 -2.093577 6 C py 45 2.081445 2 C py
159 -1.967901 6 C s 15 1.935383 1 C px
Vector 54 Occ=0.000000D+00 E= 1.306086D-01
MO Center= -8.0D-01, -9.9D-02, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.606961 2 C px 160 -3.322800 6 C px
43 3.156151 2 C s 103 -3.080402 4 C py
130 3.038965 5 C s 72 -2.389119 3 C s
254 1.740877 10 H s 159 -1.654764 6 C s
101 -1.544997 4 C s 284 -1.451065 13 H s
Vector 55 Occ=0.000000D+00 E= 1.365871D-01
MO Center= -8.0D-01, 2.9D-03, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.108644 4 C s 43 -19.759341 2 C s
159 -19.852061 6 C s 15 8.481605 1 C px
14 7.564408 1 C s 132 -7.564134 5 C py
244 7.317723 9 H s 74 7.106936 3 C py
73 -6.521323 3 C px 131 -5.710796 5 C px
Vector 56 Occ=0.000000D+00 E= 1.467806D-01
MO Center= 3.2D-01, -1.3D-01, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.606571 3 C s 14 7.937155 1 C s
101 4.698513 4 C s 16 4.382669 1 C py
44 3.548308 2 C px 46 -3.409323 2 C pz
160 -3.287271 6 C px 43 -3.146435 2 C s
162 3.101127 6 C pz 132 -3.019444 5 C py
Vector 57 Occ=0.000000D+00 E= 1.471608D-01
MO Center= -4.2D-01, -2.0D-01, 8.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.742356 1 C s 101 27.032259 4 C s
72 -18.889230 3 C s 130 -18.444142 5 C s
102 -12.596281 4 C px 159 -12.587672 6 C s
15 11.995242 1 C px 43 -11.269496 2 C s
161 -10.932185 6 C py 45 9.687897 2 C py
Vector 58 Occ=0.000000D+00 E= 1.480258D-01
MO Center= -1.4D+00, 6.1D-01, 6.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.323600 2 C px 130 8.233914 5 C s
160 -8.218474 6 C px 16 8.028988 1 C py
254 7.829840 10 H s 72 -6.412571 3 C s
284 -6.131449 13 H s 45 -4.689827 2 C py
132 -4.247188 5 C py 264 4.160664 11 H s
Vector 59 Occ=0.000000D+00 E= 1.486513D-01
MO Center= -2.1D+00, -4.2D-01, 9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.224956 1 C px 244 7.927019 9 H s
159 -6.379759 6 C s 130 -6.298035 5 C s
43 -5.699056 2 C s 14 5.565860 1 C s
101 5.449284 4 C s 74 4.475633 3 C py
72 -3.808304 3 C s 17 -3.634642 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575886D-01
MO Center= -2.8D-01, 1.6D-01, 2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.147645 2 C s 159 -46.285627 6 C s
73 25.478153 3 C px 131 -25.332385 5 C px
103 -20.956797 4 C py 130 20.044000 5 C s
72 -19.614480 3 C s 44 16.798238 2 C px
160 -16.716417 6 C px 264 -11.402440 11 H s
Vector 61 Occ=0.000000D+00 E= 1.599450D-01
MO Center= 3.8D-02, -1.4D-01, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.085694 1 C s 15 9.013789 1 C px
101 7.593614 4 C s 274 -6.782907 12 H s
131 6.571024 5 C px 264 -6.001265 11 H s
244 4.958731 9 H s 74 4.120384 3 C py
73 3.985509 3 C px 102 -3.768001 4 C px
Vector 62 Occ=0.000000D+00 E= 1.606660D-01
MO Center= -5.0D-01, -5.2D-02, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.252416 1 C s 131 4.290932 5 C px
17 -4.190368 1 C pz 101 4.137700 4 C s
15 3.826007 1 C px 274 -3.693555 12 H s
102 -3.621356 4 C px 264 -3.444864 11 H s
73 3.173173 3 C px 244 2.898841 9 H s
Vector 63 Occ=0.000000D+00 E= 1.685385D-01
MO Center= -6.6D-01, -3.7D-02, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.531635 2 C s 74 -3.163071 3 C py
159 -3.143431 6 C s 132 -3.036252 5 C py
103 2.660165 4 C py 68 -2.051578 3 C s
126 2.024814 5 C s 131 2.033959 5 C px
39 -1.528579 2 C s 155 1.527766 6 C s
Vector 64 Occ=0.000000D+00 E= 1.701705D-01
MO Center= -5.2D-01, -8.0D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.829623 4 C pz 133 -4.735016 5 C pz
75 -4.632094 3 C pz 162 4.116082 6 C pz
46 3.914409 2 C pz 17 -3.866023 1 C pz
102 2.907875 4 C px 131 -2.490479 5 C px
15 -2.466138 1 C px 73 -2.347653 3 C px
Vector 65 Occ=0.000000D+00 E= 1.834708D-01
MO Center= -4.7D-01, -2.3D-01, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.382115 5 C py 161 -10.139729 6 C py
74 9.636481 3 C py 45 -8.494414 2 C py
103 -8.091351 4 C py 274 7.484514 12 H s
264 -6.959117 11 H s 43 5.577069 2 C s
284 -5.304107 13 H s 254 4.728687 10 H s
Vector 66 Occ=0.000000D+00 E= 1.872400D-01
MO Center= -3.6D-01, 1.7D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.611668 1 C s 101 -14.652410 4 C s
72 -11.562956 3 C s 130 -11.298030 5 C s
45 9.915832 2 C py 43 8.525281 2 C s
74 -8.357207 3 C py 161 -8.185131 6 C py
132 7.272033 5 C py 160 7.129494 6 C px
Vector 67 Occ=0.000000D+00 E= 1.924148D-01
MO Center= 1.3D+00, 1.1D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.250032 1 C py 72 -5.149909 3 C s
130 5.069446 5 C s 44 4.899308 2 C px
160 -4.788078 6 C px 75 -3.036126 3 C pz
133 2.881022 5 C pz 103 -2.596987 4 C py
131 -2.261053 5 C px 73 2.136924 3 C px
Vector 68 Occ=0.000000D+00 E= 1.962020D-01
MO Center= -1.7D+00, -1.1D-01, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.902402 4 C s 14 -14.979417 1 C s
44 -11.688998 2 C px 160 -11.432266 6 C px
15 8.940818 1 C px 43 -8.598763 2 C s
244 8.163823 9 H s 284 -8.035270 13 H s
254 -7.972043 10 H s 159 -7.478307 6 C s
Vector 69 Occ=0.000000D+00 E= 2.184252D-01
MO Center= 2.1D-02, 2.7D-02, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.250955 1 C s 72 -28.117359 3 C s
130 -27.207880 5 C s 45 11.478538 2 C py
160 10.518226 6 C px 161 -10.517130 6 C py
44 9.615559 2 C px 15 9.298499 1 C px
73 7.983172 3 C px 131 7.109634 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264249D-01
MO Center= -1.2D+00, -5.9D-02, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -75.384685 6 C s 43 73.514454 2 C s
16 -32.990296 1 C py 103 -22.754340 4 C py
45 -16.241229 2 C py 72 14.305302 3 C s
161 -14.230840 6 C py 131 -12.705016 5 C px
130 -12.043681 5 C s 73 10.843634 3 C px
Vector 71 Occ=0.000000D+00 E= 2.320298D-01
MO Center= -4.4D-01, -9.4D-03, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.914968 1 C s 101 6.153534 4 C s
130 -4.147345 5 C s 162 -3.811124 6 C pz
46 -3.593620 2 C pz 159 -3.609645 6 C s
72 -3.403304 3 C s 15 3.325000 1 C px
17 2.924874 1 C pz 43 -2.885403 2 C s
Vector 72 Occ=0.000000D+00 E= 2.405696D-01
MO Center= 1.1D+00, 3.7D-02, -3.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 73.526012 1 C s 101 48.424751 4 C s
130 -41.150980 5 C s 43 -30.653796 2 C s
72 -26.719682 3 C s 159 -25.183631 6 C s
102 -20.951661 4 C px 161 -13.743301 6 C py
15 13.480337 1 C px 104 11.578410 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.420424D-01
MO Center= -7.3D-01, -5.9D-02, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 68.378607 3 C s 130 -61.254792 5 C s
16 -47.437597 1 C py 160 45.277270 6 C px
44 -43.762024 2 C px 73 -36.217954 3 C px
131 35.277414 5 C px 159 33.717838 6 C s
103 26.038489 4 C py 43 -25.325088 2 C s
Vector 74 Occ=0.000000D+00 E= 2.510063D-01
MO Center= 1.4D+00, 1.1D-01, -4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.329719 4 C s 43 -30.452785 2 C s
159 -24.987494 6 C s 73 -18.913822 3 C px
14 -18.235256 1 C s 131 -14.504797 5 C px
44 -13.970839 2 C px 72 12.510589 3 C s
160 -11.950026 6 C px 132 -11.838190 5 C py
Vector 75 Occ=0.000000D+00 E= 2.579067D-01
MO Center= 1.1D+00, 5.4D-02, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.165070 4 C s 43 -32.741895 2 C s
159 -29.877217 6 C s 73 -12.905405 3 C px
131 -10.818540 5 C px 132 -9.786964 5 C py
160 -9.643182 6 C px 44 -9.555184 2 C px
74 9.036094 3 C py 75 7.801852 3 C pz
Vector 76 Occ=0.000000D+00 E= 2.628299D-01
MO Center= 1.0D-01, 2.6D-02, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.029243 4 C s 14 7.310641 1 C s
102 -6.401048 4 C px 264 -4.178443 11 H s
132 -4.084793 5 C py 74 3.989923 3 C py
274 -4.009805 12 H s 160 -3.288832 6 C px
208 3.224565 8 Na s 130 3.143280 5 C s
Vector 77 Occ=0.000000D+00 E= 2.879705D-01
MO Center= 1.9D+00, 1.1D-01, -6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 58.153697 1 C s 101 32.802193 4 C s
130 -26.405670 5 C s 102 -22.317114 4 C px
72 -21.205360 3 C s 159 -17.882763 6 C s
43 -17.211692 2 C s 15 14.245658 1 C px
131 12.914865 5 C px 161 -11.230743 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031684D-01
MO Center= -3.7D-01, -2.1D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -43.241016 3 C s 16 42.478616 1 C py
130 42.294095 5 C s 160 -31.794066 6 C px
44 30.450634 2 C px 43 -22.231115 2 C s
159 22.033125 6 C s 45 15.962623 2 C py
132 -13.627739 5 C py 161 12.661347 6 C py
Vector 79 Occ=0.000000D+00 E= 3.134051D-01
MO Center= -1.4D+00, -1.3D-01, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.709765 1 C s 101 -31.298528 4 C s
130 -24.007542 5 C s 159 18.732642 6 C s
72 -17.427083 3 C s 160 16.504348 6 C px
43 16.151099 2 C s 131 15.359674 5 C px
161 -14.647172 6 C py 45 13.923023 2 C py
Vector 80 Occ=0.000000D+00 E= 3.174737D-01
MO Center= 1.7D+00, 2.3D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.555847 3 C s 130 -50.690457 5 C s
16 -35.973938 1 C py 44 -34.096515 2 C px
160 32.947611 6 C px 73 -32.753772 3 C px
131 28.251816 5 C px 43 -21.962148 2 C s
45 -20.528644 2 C py 159 17.913673 6 C s
Vector 81 Occ=0.000000D+00 E= 3.239073D-01
MO Center= -1.2D+00, -1.5D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.653476 4 C s 159 -18.268373 6 C s
43 -16.871165 2 C s 15 14.445410 1 C px
14 12.911098 1 C s 244 9.431186 9 H s
97 -8.632937 4 C s 72 -8.098010 3 C s
44 -7.336597 2 C px 160 -7.017990 6 C px
Vector 82 Occ=0.000000D+00 E= 3.275516D-01
MO Center= -2.1D-01, -9.0D-02, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.289517 4 C s 74 10.553678 3 C py
132 -10.311118 5 C py 161 10.152861 6 C py
45 -9.467350 2 C py 72 8.368952 3 C s
14 -8.327285 1 C s 130 8.008585 5 C s
159 -7.666077 6 C s 264 -7.097293 11 H s
Vector 83 Occ=0.000000D+00 E= 3.307614D-01
MO Center= -6.1D-01, 1.2D-03, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.468868 6 C s 44 14.308532 2 C px
160 -14.035321 6 C px 43 12.059507 2 C s
72 -11.608774 3 C s 130 11.463575 5 C s
16 10.521076 1 C py 103 -10.172895 4 C py
131 -9.326759 5 C px 161 -9.332117 6 C py
Vector 84 Occ=0.000000D+00 E= 3.393623D-01
MO Center= 1.8D+00, 6.4D-02, -9.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.270641 1 C s 101 13.950684 4 C s
43 -9.305596 2 C s 130 -7.447610 5 C s
15 6.854506 1 C px 72 -4.786129 3 C s
102 -4.494533 4 C px 189 3.876222 7 O px
159 -3.790222 6 C s 131 3.707241 5 C px
Vector 85 Occ=0.000000D+00 E= 3.427609D-01
MO Center= 2.6D-01, -4.4D-02, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.606988 2 C s 159 -44.754236 6 C s
72 -29.319828 3 C s 73 29.023122 3 C px
130 29.093813 5 C s 131 -28.501732 5 C px
103 -26.341920 4 C py 44 23.303570 2 C px
160 -22.726319 6 C px 16 14.213963 1 C py
Vector 86 Occ=0.000000D+00 E= 3.587795D-01
MO Center= 2.3D+00, 1.6D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.309643 1 C s 72 -15.183395 3 C s
130 -13.444934 5 C s 101 11.599730 4 C s
159 -7.261733 6 C s 73 6.926746 3 C px
45 6.404389 2 C py 97 6.190569 4 C s
161 -6.177714 6 C py 15 6.047416 1 C px
Vector 87 Occ=0.000000D+00 E= 3.733797D-01
MO Center= -5.3D-01, -4.8D-02, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.190110 1 C s 101 29.137797 4 C s
72 -24.200545 3 C s 130 -24.262700 5 C s
15 22.476618 1 C px 43 -13.105145 2 C s
159 -13.065637 6 C s 161 -12.277611 6 C py
45 11.747343 2 C py 244 10.731086 9 H s
Vector 88 Occ=0.000000D+00 E= 3.857466D-01
MO Center= -9.2D-01, -4.7D-02, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.965782 2 C s 159 -21.980813 6 C s
131 -16.980645 5 C px 103 -16.648195 4 C py
73 16.101955 3 C px 72 -12.542207 3 C s
130 12.459853 5 C s 44 10.810091 2 C px
74 10.494191 3 C py 160 -10.244145 6 C px
Vector 89 Occ=0.000000D+00 E= 4.071744D-01
MO Center= 2.2D+00, 1.4D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.352304 4 C s 43 -7.781766 2 C s
159 -7.262293 6 C s 208 -4.466440 8 Na s
188 -4.003363 7 O s 73 -3.772444 3 C px
102 -3.709067 4 C px 44 -3.137093 2 C px
131 -2.994073 5 C px 14 -2.851157 1 C s
Vector 90 Occ=0.000000D+00 E= 4.129462D-01
MO Center= 4.9D-01, 2.9D-02, -1.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.649021 4 C s 14 12.472442 1 C s
188 -6.316905 7 O s 45 5.223765 2 C py
161 -5.017855 6 C py 43 -4.874823 2 C s
130 -4.102103 5 C s 159 -4.005988 6 C s
72 -3.949619 3 C s 254 -3.854365 10 H s
Vector 91 Occ=0.000000D+00 E= 4.190965D-01
MO Center= -3.5D-01, -2.1D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.673589 6 C s 43 10.544070 2 C s
161 -8.559029 6 C py 45 -7.821841 2 C py
68 -4.720038 3 C s 126 4.542137 5 C s
284 -4.459135 13 H s 103 -4.375718 4 C py
254 4.097988 10 H s 155 2.916134 6 C s
Vector 92 Occ=0.000000D+00 E= 4.441521D-01
MO Center= 7.3D-02, 8.9D-03, 8.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.677468 4 C s 14 21.163034 1 C s
43 -15.280156 2 C s 159 -12.648063 6 C s
130 -11.915608 5 C s 102 -9.615448 4 C px
161 -7.146682 6 C py 188 -5.726835 7 O s
15 5.483699 1 C px 155 5.331785 6 C s
Vector 93 Occ=0.000000D+00 E= 4.490308D-01
MO Center= 4.6D-03, 3.9D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.648469 1 C s 101 16.272138 4 C s
72 -10.646201 3 C s 102 -8.454242 4 C px
159 -8.244774 6 C s 15 8.086932 1 C px
45 6.787473 2 C py 188 6.394694 7 O s
160 -5.678589 6 C px 73 5.552042 3 C px
Vector 94 Occ=0.000000D+00 E= 4.531747D-01
MO Center= 1.7D+00, 4.4D-02, -6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.818006 3 C s 130 -27.436448 5 C s
16 -19.001263 1 C py 160 17.630328 6 C px
44 -17.194014 2 C px 73 -17.043632 3 C px
131 16.986519 5 C px 159 12.267474 6 C s
43 -11.305611 2 C s 45 -10.464881 2 C py
Vector 95 Occ=0.000000D+00 E= 4.730540D-01
MO Center= 4.3D-01, 1.9D-02, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.370741 4 C s 14 25.932582 1 C s
102 -17.952683 4 C px 159 -14.531122 6 C s
43 -14.284740 2 C s 72 -10.515512 3 C s
130 -9.602688 5 C s 104 7.461399 4 C pz
161 -6.145997 6 C py 45 5.786962 2 C py
Vector 96 Occ=0.000000D+00 E= 4.874395D-01
MO Center= -6.7D-01, -3.6D-02, 3.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.032117 3 C s 130 -11.659805 5 C s
16 -8.844091 1 C py 160 6.576369 6 C px
43 6.447627 2 C s 159 -6.437710 6 C s
44 -6.168593 2 C px 45 -5.281497 2 C py
39 -5.148336 2 C s 155 5.089516 6 C s
Vector 97 Occ=0.000000D+00 E= 5.125797D-01
MO Center= -1.1D+00, -4.1D-02, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.188055 1 C s 97 8.971382 4 C s
188 -6.183192 7 O s 72 -6.055021 3 C s
130 -5.667666 5 C s 10 -5.344695 1 C s
243 -3.894681 9 H s 244 -3.813516 9 H s
101 3.642452 4 C s 45 3.217755 2 C py
center of mass
--------------
x = 0.58483262 y = 0.03508272 z = -0.12177387
moments of inertia (a.u.)
------------------
646.964517308796 -68.015312431180 707.521588042935
-68.015312431180 1859.362510133501 40.494685901338
707.521588042935 40.494685901338 1845.871948767221
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.666325 -10.468321 -10.468321 24.602967
1 0 1 0 0.237625 -0.647651 -0.647651 1.532928
1 0 0 1 -1.991664 0.228566 0.228566 -2.448795
2 2 0 0 -7.471719 -402.122236 -402.122236 796.772753
2 1 1 0 1.683290 -16.160777 -16.160777 34.004844
2 1 0 1 -14.811695 174.061023 174.061023 -362.933740
2 0 2 0 -33.916649 -112.363796 -112.363796 190.810943
2 0 1 1 -0.928625 9.948406 9.948406 -20.825436
2 0 0 2 -30.335834 -99.236919 -99.236919 168.138004
Line search:
step= 1.00 grad=-9.1D-05 hess= 1.9D-05 energy= -469.303122 mode=downhill
new step= 2.36 predicted energy= -469.303157
--------
Step 30
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.16243377 -0.10713394 1.02164435
2 C 6.0000 -1.56630364 1.11941394 0.73695558
3 C 6.0000 -0.28460799 1.18565759 0.20573131
4 C 6.0000 0.45325328 0.01455929 -0.08651319
5 C 6.0000 -0.16746620 -1.21983541 0.21819071
6 C 6.0000 -1.44895020 -1.27372486 0.74952047
7 O 8.0000 1.65578240 0.08034212 -0.61144880
8 Na 11.0000 3.41926736 0.20377046 -1.50985729
9 H 1.0000 -3.16439432 -0.15236537 1.42743211
10 H 1.0000 -2.10208251 2.03948731 0.93897114
11 H 1.0000 0.17993785 2.14252541 0.00226419
12 H 1.0000 0.38768787 -2.12986710 0.02804497
13 H 1.0000 -1.88986579 -2.23979461 0.96196329
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 334.7811850455
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
24.9640968871 1.6210397429 -2.0185477418
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.08313E-07
Largest S eigenvalue : 6.38212E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.08D-07 6.38D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 30124.2
Time prior to 1st pass: 30124.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3024642917 -8.04D+02 9.28D-04 4.01D-03 30188.6
d= 0,ls=0.0,diis 2 -469.3031110802 -6.47D-04 1.06D-04 1.69D-04 30252.9
d= 0,ls=0.0,diis 3 -469.3030908149 2.03D-05 5.08D-05 4.45D-04 30317.2
d= 0,ls=0.0,diis 4 -469.3031323019 -4.15D-05 1.32D-05 1.67D-05 30381.6
d= 0,ls=0.0,diis 5 -469.3031341366 -1.83D-06 3.64D-06 7.60D-07 30445.9
d= 0,ls=0.0,diis 6 -469.3031342070 -7.04D-08 1.53D-06 3.39D-07 30510.2
Total DFT energy = -469.303134206979
One electron energy = -1310.303137689317
Coulomb energy = 563.840804936414
Exchange-Corr. energy = -57.621986499564
Nuclear repulsion energy = 334.781185045489
Numeric. integr. density = 60.000001750613
Total iterative time = 386.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246720D+00
MO Center= 3.4D+00, 2.0D-01, -1.5D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658528 8 Na s 207 0.455465 8 Na s
205 -0.276328 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183610D+00
MO Center= 3.4D+00, 2.0D-01, -1.5D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.570634 8 Na pz 212 0.425919 8 Na pz
213 0.277565 8 Na px 210 0.207101 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183495D+00
MO Center= 3.4D+00, 2.0D-01, -1.5D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633346 8 Na py 211 0.472836 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181631D+00
MO Center= 3.4D+00, 2.0D-01, -1.5D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.565289 8 Na px 210 0.423539 8 Na px
215 -0.275605 8 Na pz 212 -0.206533 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.360774D-01
MO Center= 1.3D+00, 6.2D-02, -4.5D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474493 7 O s 184 0.372700 7 O s
93 0.200354 4 C s 176 -0.163865 7 O s
Vector 14 Occ=2.000000D+00 E=-7.959778D-01
MO Center= -1.0D+00, -5.7D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234691 2 C s 151 0.235088 6 C s
6 0.233041 1 C s 122 0.180478 5 C s
64 0.179573 3 C s
Vector 15 Occ=2.000000D+00 E=-6.995974D-01
MO Center= -8.7D-01, -5.0D-02, 4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255399 2 C s 151 -0.253749 6 C s
122 -0.247999 5 C s 64 0.245609 3 C s
Vector 16 Occ=2.000000D+00 E=-6.740643D-01
MO Center= -8.3D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289478 1 C s 93 -0.227612 4 C s
64 -0.193135 3 C s 122 -0.189873 5 C s
180 0.164430 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606739D-01
MO Center= -7.7D-01, -4.6D-02, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.208613 6 C s 35 0.205898 2 C s
64 -0.204263 3 C s 122 0.202978 5 C s
Vector 18 Occ=2.000000D+00 E=-5.403506D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240783 4 C s 6 0.218816 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664159D-01
MO Center= -1.0D+00, -5.3D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.148015 1 C px 242 -0.133873 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162000D-01
MO Center= -3.1D-01, -2.1D-02, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.169991 7 O px 93 0.160940 4 C s
Vector 21 Occ=2.000000D+00 E=-4.140820D-01
MO Center= -7.1D-01, -3.7D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185258 4 C py 8 0.170019 1 C py
152 0.155296 6 C px
Vector 22 Occ=2.000000D+00 E=-3.795225D-01
MO Center= -1.1D-01, -9.0D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204211 7 O px 94 0.188834 4 C px
185 -0.184593 7 O px
Vector 23 Occ=2.000000D+00 E=-3.754940D-01
MO Center= -9.1D-01, -4.8D-02, 5.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154592 6 C py
Vector 24 Occ=2.000000D+00 E=-3.453009D-01
MO Center= 1.5D-01, 3.8D-03, 4.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199536 4 C pz 183 0.180667 7 O pz
187 0.165742 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.182013D-01
MO Center= -1.2D+00, -5.9D-02, 6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.166870 1 C px 152 -0.154075 6 C px
36 -0.152257 2 C px
Vector 26 Occ=2.000000D+00 E=-3.073644D-01
MO Center= -7.0D-01, -3.7D-02, 4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180437 1 C py 37 -0.153382 2 C py
153 -0.150005 6 C py
Vector 27 Occ=2.000000D+00 E=-2.782856D-01
MO Center= -3.9D-01, -2.3D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225179 7 O pz 187 0.214433 7 O pz
9 -0.175289 1 C pz 179 0.155943 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.140321D-01
MO Center= 1.3D+00, 6.2D-02, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386583 7 O py 182 0.375396 7 O py
99 -0.270475 4 C py 178 0.263333 7 O py
190 0.157294 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104503D-01
MO Center= -8.8D-01, -4.9D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.187096 2 C pz 154 -0.186431 6 C pz
125 -0.182492 5 C pz 67 0.181465 3 C pz
42 0.157860 2 C pz 158 -0.157468 6 C pz
129 -0.155666 5 C pz 71 0.154671 3 C pz
Vector 30 Occ=2.000000D+00 E=-1.599668D-01
MO Center= -1.6D-01, -9.3D-03, 1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.224527 7 O pz 183 0.217766 7 O pz
9 0.187354 1 C pz 13 0.184463 1 C pz
179 0.151208 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.670828D-02
MO Center= 4.3D+00, 2.6D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.090278 8 Na s 209 0.379820 8 Na s
207 -0.208830 8 Na s 97 -0.173059 4 C s
189 -0.171214 7 O px
Vector 32 Occ=0.000000D+00 E=-8.906793D-03
MO Center= 3.9D+00, 2.4D-01, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.267089 2 C s 159 -1.260800 6 C s
264 -0.837256 11 H s 274 0.838804 12 H s
74 0.772705 3 C py 132 0.759227 5 C py
130 -0.735942 5 C s 72 0.727651 3 C s
16 -0.691752 1 C py 45 -0.691029 2 C py
Vector 33 Occ=0.000000D+00 E=-8.230265D-03
MO Center= 3.6D+00, 2.2D-01, -1.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.454251 1 C s 224 0.382338 8 Na pz
101 0.360379 4 C s 221 0.352682 8 Na pz
102 -0.345680 4 C px 228 0.311138 8 Na pz
104 -0.211491 4 C pz 43 -0.202156 2 C s
222 0.186104 8 Na px 130 -0.177911 5 C s
Vector 34 Occ=0.000000D+00 E=-1.092602D-03
MO Center= 7.0D+00, 4.5D-01, -3.3D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.011520 1 C s 102 -1.223785 4 C px
101 1.003003 4 C s 209 0.983917 8 Na s
225 -0.961979 8 Na s 130 -0.830635 5 C s
226 -0.810915 8 Na px 72 -0.765146 3 C s
161 -0.649862 6 C py 208 0.646000 8 Na s
Vector 35 Occ=0.000000D+00 E= 6.291828D-03
MO Center= 6.6D-01, 1.1D-02, -1.9D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.896455 1 C s 225 1.130839 8 Na s
102 -1.109413 4 C px 101 1.065855 4 C s
72 -1.036695 3 C s 130 -1.020319 5 C s
43 -0.924022 2 C s 159 -0.880402 6 C s
15 0.744108 1 C px 226 -0.538670 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.827443D-02
MO Center= 3.3D+00, 2.1D-01, -1.5D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.674740 8 Na py 72 -1.435873 3 C s
130 1.442327 5 C s 223 -1.431683 8 Na py
159 -1.117491 6 C s 73 1.055190 3 C px
131 -1.042728 5 C px 43 1.036794 2 C s
160 -0.945678 6 C px 44 0.877208 2 C px
Vector 37 Occ=0.000000D+00 E= 1.919163D-02
MO Center= 3.5D+00, 2.1D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.497120 8 Na pz 224 -1.150438 8 Na pz
226 0.791453 8 Na px 222 -0.654218 8 Na px
14 -0.419035 1 C s 101 -0.398940 4 C s
102 0.290234 4 C px 43 0.207672 2 C s
104 0.189746 4 C pz 159 0.179629 6 C s
Vector 38 Occ=0.000000D+00 E= 2.374053D-02
MO Center= 9.4D-01, 4.7D-02, -4.3D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.371408 1 C s 102 -2.045352 4 C px
222 -1.667827 8 Na px 244 -1.442972 9 H s
72 -1.419984 3 C s 130 -1.361064 5 C s
161 -1.196099 6 C py 45 1.186630 2 C py
209 1.114750 8 Na s 284 -1.074500 13 H s
Vector 39 Occ=0.000000D+00 E= 3.049809D-02
MO Center= -8.2D-01, -4.8D-02, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.589698 3 C pz 133 0.578990 5 C pz
46 0.566175 2 C pz 162 -0.562212 6 C pz
71 -0.260920 3 C pz 158 -0.261913 6 C pz
42 0.259558 2 C pz 129 0.260341 5 C pz
73 -0.254727 3 C px 131 0.248159 5 C px
Vector 40 Occ=0.000000D+00 E= 3.523247D-02
MO Center= -2.7D-01, 1.1D-01, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.075197 2 C s 159 -3.824321 6 C s
264 -3.287076 11 H s 274 3.267992 12 H s
254 -3.196897 10 H s 284 2.968397 13 H s
16 -2.651792 1 C py 72 2.467601 3 C s
130 -2.457112 5 C s 44 -2.408279 2 C px
Vector 41 Occ=0.000000D+00 E= 3.670709D-02
MO Center= 1.2D+00, -1.6D-02, -5.1D-01, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.191825 1 C s 244 -3.064614 9 H s
284 -2.321361 13 H s 159 2.190792 6 C s
254 -1.982529 10 H s 222 1.711059 8 Na px
226 -1.699148 8 Na px 161 -1.650903 6 C py
43 1.597457 2 C s 15 -1.547184 1 C px
Vector 42 Occ=0.000000D+00 E= 4.765830D-02
MO Center= -2.9D-01, -1.9D-02, 3.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.439969 4 C s 14 8.386732 1 C s
15 6.317744 1 C px 159 -5.513846 6 C s
43 -5.469723 2 C s 264 -5.422101 11 H s
274 -5.298404 12 H s 244 5.183983 9 H s
74 4.312677 3 C py 102 -3.993056 4 C px
Vector 43 Occ=0.000000D+00 E= 5.141127D-02
MO Center= -6.1D-01, -2.9D-02, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.107635 4 C s 17 -0.991220 1 C pz
264 -0.544690 11 H s 244 0.541170 9 H s
104 -0.491995 4 C pz 274 -0.482361 12 H s
162 0.473626 6 C pz 46 0.465757 2 C pz
159 -0.434072 6 C s 224 -0.410074 8 Na pz
Vector 44 Occ=0.000000D+00 E= 5.864191D-02
MO Center= -6.6D-01, -4.9D-02, 4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.948122 2 C s 159 -9.957256 6 C s
264 -7.370470 11 H s 274 7.301367 12 H s
131 -7.049516 5 C px 73 6.579728 3 C px
103 -6.427507 4 C py 254 5.576809 10 H s
284 -5.467119 13 H s 44 4.931039 2 C px
Vector 45 Occ=0.000000D+00 E= 6.210794D-02
MO Center= 2.3D+00, 1.1D-01, -1.0D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.429874 1 C s 101 6.123833 4 C s
102 -5.380024 4 C px 130 -4.291049 5 C s
244 4.258996 9 H s 15 4.226665 1 C px
72 -4.062230 3 C s 161 -3.686316 6 C py
284 -3.702188 13 H s 254 -3.474020 10 H s
Vector 46 Occ=0.000000D+00 E= 7.938305D-02
MO Center= 3.8D+00, 3.0D-01, -1.7D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.829533 2 C s 223 -2.802386 8 Na py
159 -2.419440 6 C s 72 -1.961973 3 C s
220 1.666748 8 Na py 130 1.636039 5 C s
73 1.533376 3 C px 131 -1.390833 5 C px
227 1.390703 8 Na py 264 1.196564 11 H s
Vector 47 Occ=0.000000D+00 E= 8.116068D-02
MO Center= 3.2D+00, 1.9D-01, -1.7D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.212208 8 Na pz 221 -1.535435 8 Na pz
14 1.271584 1 C s 228 -1.169082 8 Na pz
222 1.150552 8 Na px 254 -1.059048 10 H s
284 -1.062132 13 H s 244 0.945298 9 H s
130 -0.924393 5 C s 264 0.889681 11 H s
Vector 48 Occ=0.000000D+00 E= 8.179718D-02
MO Center= 3.4D-01, 1.1D-02, 2.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.463303 1 C s 254 -5.424745 10 H s
284 -5.429386 13 H s 244 5.204174 9 H s
130 -4.915988 5 C s 72 -4.834625 3 C s
264 4.570595 11 H s 274 4.571261 12 H s
161 -4.298271 6 C py 45 4.267055 2 C py
Vector 49 Occ=0.000000D+00 E= 9.320678D-02
MO Center= 6.0D-01, 4.0D-02, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.455448 1 C s 102 -7.288842 4 C px
130 -6.189465 5 C s 72 -5.766428 3 C s
104 3.378638 4 C pz 131 3.386108 5 C px
43 -3.000088 2 C s 159 -2.984503 6 C s
73 2.939486 3 C px 161 -2.572052 6 C py
Vector 50 Occ=0.000000D+00 E= 9.677197D-02
MO Center= -1.3D+00, -6.1D-02, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.021852 4 C s 14 1.662528 1 C s
17 -1.157967 1 C pz 43 -1.106479 2 C s
159 -0.911560 6 C s 244 0.865839 9 H s
254 -0.788810 10 H s 284 -0.770480 13 H s
15 0.759712 1 C px 208 -0.728455 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.052837D-01
MO Center= 3.1D+00, 1.7D-01, -1.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.494257 1 C s 101 13.170243 4 C s
43 -7.182652 2 C s 159 -6.845933 6 C s
102 -6.789224 4 C px 72 -5.777795 3 C s
130 -5.493608 5 C s 209 3.954752 8 Na s
15 3.576576 1 C px 161 -3.176813 6 C py
Vector 52 Occ=0.000000D+00 E= 1.110766D-01
MO Center= -3.8D-01, -2.5D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.089560 2 C s 159 -1.064885 6 C s
75 -0.965388 3 C pz 133 0.925386 5 C pz
16 -0.470576 1 C py 162 0.419294 6 C pz
103 -0.378842 4 C py 46 -0.371192 2 C pz
132 0.372389 5 C py 72 0.356087 3 C s
Vector 53 Occ=0.000000D+00 E= 1.216433D-01
MO Center= 1.3D-01, 1.4D-02, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.028059 1 C s 101 1.894350 4 C s
102 -1.776720 4 C px 130 -1.556740 5 C s
72 -1.466507 3 C s 133 -1.283321 5 C pz
75 -1.207979 3 C pz 46 1.129830 2 C pz
162 1.075183 6 C pz 45 0.921176 2 C py
Vector 54 Occ=0.000000D+00 E= 1.305612D-01
MO Center= -7.9D-01, -1.2D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.589034 2 C px 160 -3.304855 6 C px
43 3.198834 2 C s 103 -3.110609 4 C py
130 3.124641 5 C s 72 -2.203642 3 C s
101 -1.884753 4 C s 254 1.731298 10 H s
46 -1.433342 2 C pz 284 -1.362896 13 H s
Vector 55 Occ=0.000000D+00 E= 1.364582D-01
MO Center= -7.5D-01, 2.0D-02, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.749841 4 C s 159 -19.786347 6 C s
43 -19.500451 2 C s 15 8.264387 1 C px
132 -7.443742 5 C py 14 7.232110 1 C s
244 7.214943 9 H s 74 7.068759 3 C py
73 -6.524874 3 C px 131 -5.678630 5 C px
Vector 56 Occ=0.000000D+00 E= 1.465269D-01
MO Center= -4.1D-01, -5.1D-01, 2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.518088 1 C s 101 28.141379 4 C s
72 -21.101992 3 C s 130 -17.337840 5 C s
102 -13.140534 4 C px 159 -13.081560 6 C s
15 12.328285 1 C px 43 -12.052992 2 C s
161 -11.368799 6 C py 45 10.071516 2 C py
Vector 57 Occ=0.000000D+00 E= 1.468699D-01
MO Center= 4.2D-01, 1.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.755776 1 C s 130 -6.081710 5 C s
101 3.966985 4 C s 16 -2.866276 1 C py
162 -2.799520 6 C pz 46 2.782721 2 C pz
160 2.346098 6 C px 159 -2.326099 6 C s
131 2.119626 5 C px 254 -2.070232 10 H s
Vector 58 Occ=0.000000D+00 E= 1.480039D-01
MO Center= -1.4D+00, 6.6D-01, 6.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.429584 5 C s 16 8.265152 1 C py
44 8.239071 2 C px 160 -8.198528 6 C px
254 7.874967 10 H s 72 -6.167400 3 C s
284 -6.017483 13 H s 159 5.044612 6 C s
43 -4.623183 2 C s 45 -4.620197 2 C py
Vector 59 Occ=0.000000D+00 E= 1.486413D-01
MO Center= -2.1D+00, -4.2D-01, 9.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.215073 1 C px 244 7.981810 9 H s
159 -6.920268 6 C s 130 -6.194041 5 C s
101 5.660412 4 C s 14 5.597746 1 C s
43 -5.463631 2 C s 74 4.592880 3 C py
72 -3.928899 3 C s 17 -3.763772 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575953D-01
MO Center= -3.1D-01, -4.8D-03, 2.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.043267 2 C s 159 -45.855014 6 C s
131 -25.648841 5 C px 73 25.150833 3 C px
103 -21.529160 4 C py 130 19.246295 5 C s
72 -18.232954 3 C s 44 16.747958 2 C px
160 -16.597433 6 C px 264 -11.004935 11 H s
Vector 61 Occ=0.000000D+00 E= 1.599554D-01
MO Center= -1.8D-01, -1.6D-03, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.316085 1 C s 15 8.146077 1 C px
101 6.506603 4 C s 264 -5.692370 11 H s
274 -5.496949 12 H s 131 4.726567 5 C px
73 4.361306 3 C px 244 4.382143 9 H s
74 3.771833 3 C py 104 3.429075 4 C pz
Vector 62 Occ=0.000000D+00 E= 1.605294D-01
MO Center= -3.2D-01, -2.1D-02, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.860415 1 C s 15 5.464711 1 C px
101 5.243119 4 C s 131 5.020925 5 C px
264 -4.734168 11 H s 274 -4.663256 12 H s
17 -4.570624 1 C pz 73 4.423856 3 C px
102 -4.205810 4 C px 244 3.761870 9 H s
Vector 63 Occ=0.000000D+00 E= 1.686150D-01
MO Center= -6.8D-01, -4.3D-02, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.718834 2 C s 159 -3.283284 6 C s
74 -3.122674 3 C py 132 -2.965098 5 C py
103 2.576198 4 C py 68 -2.061817 3 C s
126 2.032590 5 C s 131 1.961224 5 C px
155 1.531200 6 C s 39 -1.516953 2 C s
Vector 64 Occ=0.000000D+00 E= 1.701509D-01
MO Center= -5.2D-01, -1.0D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.916364 4 C pz 133 -4.881614 5 C pz
75 -4.750264 3 C pz 162 4.161036 6 C pz
17 -4.095712 1 C pz 46 3.936465 2 C pz
102 2.669485 4 C px 44 2.180718 2 C px
131 -2.172703 5 C px 160 2.136559 6 C px
Vector 65 Occ=0.000000D+00 E= 1.835584D-01
MO Center= -5.0D-01, -3.0D-01, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.537382 5 C py 161 -10.371297 6 C py
74 9.490067 3 C py 45 -8.316260 2 C py
103 -8.261120 4 C py 274 7.640962 12 H s
264 -6.933284 11 H s 43 5.791605 2 C s
284 -5.463182 13 H s 254 4.701734 10 H s
Vector 66 Occ=0.000000D+00 E= 1.870815D-01
MO Center= -3.6D-01, 2.4D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.267855 1 C s 101 -14.876941 4 C s
72 -11.275630 3 C s 130 -11.160009 5 C s
45 9.971776 2 C py 43 8.605843 2 C s
74 -8.608983 3 C py 161 -7.855358 6 C py
160 7.271481 6 C px 159 7.074038 6 C s
Vector 67 Occ=0.000000D+00 E= 1.922410D-01
MO Center= 1.4D+00, 1.2D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.982591 5 C s 72 -3.938942 3 C s
16 3.855037 1 C py 44 3.800553 2 C px
160 -3.796982 6 C px 75 -2.836475 3 C pz
133 2.629130 5 C pz 103 -1.913525 4 C py
131 -1.538687 5 C px 73 1.397967 3 C px
Vector 68 Occ=0.000000D+00 E= 1.961950D-01
MO Center= -1.7D+00, -1.0D-01, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.887224 4 C s 14 -14.404752 1 C s
44 -11.648976 2 C px 160 -11.153744 6 C px
15 8.929547 1 C px 43 -8.796799 2 C s
244 8.134533 9 H s 254 -8.037097 10 H s
284 -8.050187 13 H s 159 -7.292412 6 C s
Vector 69 Occ=0.000000D+00 E= 2.192761D-01
MO Center= -1.2D-01, 1.7D-02, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.017281 1 C s 72 -29.598947 3 C s
130 -28.924041 5 C s 45 11.975774 2 C py
161 -11.210218 6 C py 160 10.834865 6 C px
15 9.924994 1 C px 44 9.506793 2 C px
73 8.092829 3 C px 131 7.503985 5 C px
Vector 70 Occ=0.000000D+00 E= 2.263772D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -75.555829 6 C s 43 73.376886 2 C s
16 -32.529688 1 C py 103 -23.083955 4 C py
45 -16.125070 2 C py 72 14.340395 3 C s
161 -13.914457 6 C py 131 -13.126295 5 C px
130 -11.476200 5 C s 73 10.880469 3 C px
Vector 71 Occ=0.000000D+00 E= 2.318511D-01
MO Center= -4.8D-01, -8.4D-03, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -3.649713 6 C pz 17 3.547452 1 C pz
46 -3.518533 2 C pz 75 2.901788 3 C pz
133 2.752059 5 C pz 15 1.897726 1 C px
44 -1.815116 2 C px 104 -1.751844 4 C pz
131 1.612153 5 C px 160 -1.395291 6 C px
Vector 72 Occ=0.000000D+00 E= 2.416420D-01
MO Center= -6.0D-01, -1.1D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 69.624035 5 C s 72 -54.672816 3 C s
16 47.415284 1 C py 160 -46.242320 6 C px
44 42.222783 2 C px 131 -37.122307 5 C px
73 34.283279 3 C px 43 32.927533 2 C s
103 -26.592543 4 C py 159 -23.094589 6 C s
Vector 73 Occ=0.000000D+00 E= 2.425259D-01
MO Center= 1.4D+00, 1.2D-01, -2.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 71.240401 1 C s 72 -47.465923 3 C s
101 45.076559 4 C s 159 -33.998362 6 C s
102 -21.214126 4 C px 43 -19.384818 2 C s
130 -18.408165 5 C s 45 15.330909 2 C py
73 13.514093 3 C px 44 12.737194 2 C px
Vector 74 Occ=0.000000D+00 E= 2.521444D-01
MO Center= 1.2D+00, 9.3D-02, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 71.002931 4 C s 43 -37.212736 2 C s
159 -31.577584 6 C s 73 -19.398657 3 C px
131 -14.849349 5 C px 44 -14.062352 2 C px
132 -13.303389 5 C py 74 12.604012 3 C py
160 -12.400265 6 C px 14 -8.468361 1 C s
Vector 75 Occ=0.000000D+00 E= 2.560587D-01
MO Center= 1.3D+00, 6.9D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.134579 4 C s 43 -27.494896 2 C s
159 -24.604713 6 C s 73 -10.483708 3 C px
44 -8.811065 2 C px 132 -8.418262 5 C py
160 -8.225110 6 C px 74 8.170043 3 C py
131 -8.038184 5 C px 75 7.365033 3 C pz
Vector 76 Occ=0.000000D+00 E= 2.622975D-01
MO Center= -1.1D-01, 5.9D-03, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.580023 1 C s 102 -5.488113 4 C px
101 4.605553 4 C s 264 -4.234529 11 H s
274 -4.061250 12 H s 130 3.465294 5 C s
73 3.298359 3 C px 74 3.097958 3 C py
132 -3.074107 5 C py 244 -2.918715 9 H s
Vector 77 Occ=0.000000D+00 E= 2.876478D-01
MO Center= 1.9D+00, 1.1D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 59.968548 1 C s 101 30.287797 4 C s
130 -27.610381 5 C s 102 -22.364860 4 C px
72 -21.266846 3 C s 159 -16.709966 6 C s
43 -16.173704 2 C s 15 14.195754 1 C px
131 14.266419 5 C px 161 -12.127425 6 C py
Vector 78 Occ=0.000000D+00 E= 3.033572D-01
MO Center= -4.2D-01, -2.9D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 42.394806 1 C py 72 -41.670212 3 C s
130 40.863161 5 C s 160 -31.264317 6 C px
44 29.870197 2 C px 43 -23.355837 2 C s
159 22.966641 6 C s 45 15.722362 2 C py
132 -13.804473 5 C py 46 -12.871354 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.127573D-01
MO Center= -1.4D+00, -8.9D-02, 6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.401777 1 C s 101 -29.519157 4 C s
130 -22.673180 5 C s 72 -19.076370 3 C s
159 17.824680 6 C s 43 15.250445 2 C s
160 15.274416 6 C px 45 14.626634 2 C py
131 14.461292 5 C px 161 -14.089041 6 C py
Vector 80 Occ=0.000000D+00 E= 3.175491D-01
MO Center= 1.8D+00, 1.9D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.313034 3 C s 130 -50.704944 5 C s
16 -37.654404 1 C py 44 -34.726473 2 C px
160 34.609803 6 C px 73 -33.108059 3 C px
131 29.312024 5 C px 45 -20.377210 2 C py
43 -20.233467 2 C s 159 18.889922 6 C s
Vector 81 Occ=0.000000D+00 E= 3.239380D-01
MO Center= -1.5D+00, -7.1D-02, 7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.510029 4 C s 159 -18.460902 6 C s
43 -17.666659 2 C s 15 15.564646 1 C px
14 13.876433 1 C s 244 10.223606 9 H s
44 -8.168194 2 C px 72 -8.171746 3 C s
97 -7.937114 4 C s 130 -7.610917 5 C s
Vector 82 Occ=0.000000D+00 E= 3.278137D-01
MO Center= -1.3D-01, -1.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.738943 4 C s 74 11.870907 3 C py
132 -11.363210 5 C py 43 -11.051665 2 C s
159 -9.529536 6 C s 161 9.475967 6 C py
45 -9.273735 2 C py 72 9.009274 3 C s
14 -7.239794 1 C s 264 -7.150751 11 H s
Vector 83 Occ=0.000000D+00 E= 3.313583D-01
MO Center= -7.4D-01, 7.7D-02, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.277645 6 C s 43 -13.109732 2 C s
44 -12.426073 2 C px 160 11.748860 6 C px
45 10.429440 2 C py 103 10.294426 4 C py
161 10.251630 6 C py 254 -9.249134 10 H s
284 8.569669 13 H s 130 -8.425503 5 C s
Vector 84 Occ=0.000000D+00 E= 3.412172D-01
MO Center= 2.0D+00, 9.6D-02, -9.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.125817 4 C s 14 6.011168 1 C s
43 -4.180807 2 C s 15 2.895235 1 C px
130 -2.900158 5 C s 191 2.678597 7 O pz
189 2.557537 7 O px 102 -2.135411 4 C px
221 -1.989964 8 Na pz 72 -1.842027 3 C s
Vector 85 Occ=0.000000D+00 E= 3.431026D-01
MO Center= 3.6D-01, -4.2D-02, -7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.290537 2 C s 159 -43.905312 6 C s
73 29.540257 3 C px 130 29.421363 5 C s
131 -29.187685 5 C px 72 -29.015098 3 C s
103 -27.115632 4 C py 44 23.890156 2 C px
160 -23.208156 6 C px 16 15.310197 1 C py
Vector 86 Occ=0.000000D+00 E= 3.586285D-01
MO Center= 2.3D+00, 1.5D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.640981 1 C s 72 -16.769104 3 C s
130 -14.484288 5 C s 101 12.032595 4 C s
73 7.878142 3 C px 159 -7.637102 6 C s
15 7.155542 1 C px 45 6.994918 2 C py
161 -6.924867 6 C py 97 6.803568 4 C s
Vector 87 Occ=0.000000D+00 E= 3.730153D-01
MO Center= -6.1D-01, -5.0D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.946623 1 C s 101 27.950595 4 C s
72 -24.768035 3 C s 130 -24.087715 5 C s
15 22.504027 1 C px 159 -12.842780 6 C s
161 -12.538035 6 C py 43 -12.442573 2 C s
45 11.959127 2 C py 244 10.829369 9 H s
Vector 88 Occ=0.000000D+00 E= 3.857914D-01
MO Center= -9.2D-01, -4.7D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.368531 6 C s 43 21.817109 2 C s
103 -16.993641 4 C py 131 -16.824868 5 C px
73 16.034590 3 C px 72 -11.780752 3 C s
130 11.189544 5 C s 44 10.452624 2 C px
74 10.497768 3 C py 160 -9.928098 6 C px
Vector 89 Occ=0.000000D+00 E= 4.124876D-01
MO Center= 8.5D-01, 5.1D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.993604 1 C s 101 9.468186 4 C s
45 5.010208 2 C py 161 -4.565213 6 C py
188 -4.568408 7 O s 72 -4.316859 3 C s
130 -3.694267 5 C s 254 -3.475639 10 H s
97 -3.407002 4 C s 284 -3.251585 13 H s
Vector 90 Occ=0.000000D+00 E= 4.142155D-01
MO Center= 2.1D+00, 1.3D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.404986 4 C s 43 -6.337703 2 C s
159 -5.909402 6 C s 14 5.331861 1 C s
188 -4.598595 7 O s 10 2.806059 1 C s
161 -2.539961 6 C py 102 -2.498055 4 C px
44 -2.374271 2 C px 208 -2.357223 8 Na s
Vector 91 Occ=0.000000D+00 E= 4.188787D-01
MO Center= -3.5D-01, -6.3D-03, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.691915 6 C s 43 10.332875 2 C s
161 -8.525389 6 C py 45 -7.730281 2 C py
68 -4.700450 3 C s 126 4.520770 5 C s
284 -4.441991 13 H s 103 -4.304497 4 C py
254 3.991737 10 H s 155 2.995668 6 C s
Vector 92 Occ=0.000000D+00 E= 4.383398D-01
MO Center= 3.6D-01, 3.4D-02, -7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.919900 4 C s 14 18.305104 1 C s
43 -16.072260 2 C s 159 -13.788310 6 C s
130 -9.453609 5 C s 102 -9.401508 4 C px
188 -8.311393 7 O s 189 6.207693 7 O px
161 -5.903989 6 C py 208 -5.688904 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.469583D-01
MO Center= -2.2D-01, -3.5D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.745329 1 C s 101 21.084581 4 C s
102 -10.259364 4 C px 15 9.178969 1 C px
159 -9.116553 6 C s 43 -8.967411 2 C s
72 -8.605824 3 C s 130 -8.250047 5 C s
161 -7.009581 6 C py 45 6.416119 2 C py
Vector 94 Occ=0.000000D+00 E= 4.534007D-01
MO Center= 1.8D+00, 1.0D-01, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.378425 3 C s 130 -26.920985 5 C s
16 -19.737401 1 C py 160 18.381671 6 C px
73 -18.006905 3 C px 44 -17.301981 2 C px
131 17.044929 5 C px 159 12.514118 6 C s
45 -11.391119 2 C py 43 -11.145795 2 C s
Vector 95 Occ=0.000000D+00 E= 4.742330D-01
MO Center= 1.4D-01, 2.7D-03, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.508413 4 C s 14 25.563224 1 C s
102 -17.727237 4 C px 43 -14.721058 2 C s
159 -14.430666 6 C s 72 -10.091156 3 C s
130 -9.461548 5 C s 104 7.621649 4 C pz
161 -6.021675 6 C py 15 5.502189 1 C px
Vector 96 Occ=0.000000D+00 E= 4.876068D-01
MO Center= -6.7D-01, -3.9D-02, 3.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.001380 3 C s 130 -11.514845 5 C s
16 -9.015102 1 C py 43 6.620251 2 C s
159 -6.647398 6 C s 160 6.604426 6 C px
44 -6.220002 2 C px 45 -5.459938 2 C py
39 -5.122523 2 C s 155 5.094212 6 C s
Vector 97 Occ=0.000000D+00 E= 5.120336D-01
MO Center= -1.1D+00, -3.9D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.981473 1 C s 97 8.990796 4 C s
188 -6.032655 7 O s 72 -5.841809 3 C s
130 -5.387003 5 C s 10 -5.256561 1 C s
243 -4.014707 9 H s 244 -3.825745 9 H s
45 3.232847 2 C py 101 3.132881 4 C s
center of mass
--------------
x = 0.59178599 y = 0.03671621 z = -0.11336153
moments of inertia (a.u.)
------------------
634.416070735474 -70.690519185222 700.178542174862
-70.690519185222 1867.328144678251 40.680214526724
700.178542174862 40.680214526724 1867.524535625336
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.754086 -10.605006 -10.605006 24.964097
1 0 1 0 0.240447 -0.690297 -0.690297 1.621040
1 0 0 1 -1.830429 0.094059 0.094059 -2.018548
2 2 0 0 -6.358042 -406.682206 -406.682206 807.006369
2 1 1 0 1.754874 -16.799446 -16.799446 35.353766
2 1 0 1 -14.173407 172.696153 172.696153 -359.565712
2 0 2 0 -33.884958 -112.504420 -112.504420 191.123881
2 0 1 1 -0.898670 10.023277 10.023277 -20.945225
2 0 0 2 -31.141180 -96.614221 -96.614221 162.087263
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.086407 -0.202454 1.930628 0.001561 0.000760 0.001704
2 C -2.959885 2.115386 1.392644 -0.001695 -0.000896 -0.000803
3 C -0.537831 2.240568 0.388776 0.001129 0.001144 0.000173
4 C 0.856525 0.027513 -0.163486 -0.001422 -0.001668 -0.000062
5 C -0.316465 -2.305155 0.412321 -0.000796 -0.000779 0.000767
6 C -2.738119 -2.406991 1.416388 -0.001071 -0.000658 -0.001121
7 O 3.128975 0.151825 -1.155471 0.001144 0.001468 -0.000998
8 Na 6.461478 0.385070 -2.853217 0.000424 0.000069 -0.000274
9 H -5.979838 -0.287929 2.697456 -0.000608 0.000154 -0.000175
10 H -3.972360 3.854072 1.774398 0.000147 0.000271 -0.000163
11 H 0.340033 4.048786 0.004279 0.000418 -0.000160 0.000509
12 H 0.732624 -4.024865 0.052997 0.000235 0.000256 0.000715
13 H -3.571329 -4.232598 1.817847 0.000532 0.000040 -0.000272
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 165.21 |
----------------------------------------
| WALL | 0.15 | 165.57 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -469.30313421 -8.4D-05 0.00118 0.00030 0.06192 0.22525 30778.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39314 -0.00024
2 Stretch 1 6 1.39429 0.00068
3 Stretch 1 9 1.08196 0.00049
4 Stretch 2 3 1.38900 0.00074
5 Stretch 2 10 1.08370 0.00013
6 Stretch 3 4 1.41468 0.00014
7 Stretch 3 11 1.08296 -0.00006
8 Stretch 4 5 1.41487 0.00085
9 Stretch 4 7 1.31376 0.00118
10 Stretch 4 8 3.29529 0.00084
11 Stretch 5 6 1.38831 0.00001
12 Stretch 5 12 1.08282 -0.00022
13 Stretch 6 13 1.08297 -0.00031
14 Stretch 7 8 1.98299 -0.00034
15 Bend 1 2 3 120.99668 0.00011
16 Bend 1 2 10 119.85708 0.00011
17 Bend 1 6 5 120.96798 -0.00007
18 Bend 1 6 13 119.98347 0.00031
19 Bend 2 1 6 118.54120 0.00017
20 Bend 2 1 9 120.64472 -0.00019
21 Bend 2 3 4 121.38641 -0.00011
22 Bend 2 3 11 120.65147 0.00019
23 Bend 3 2 10 119.14399 -0.00022
24 Bend 3 4 5 116.67409 -0.00007
25 Bend 3 4 7 121.23221 -0.00047
26 Bend 3 4 8 120.74071 -0.00045
27 Bend 4 3 11 117.96212 -0.00008
28 Bend 4 5 6 121.41529 -0.00003
29 Bend 4 5 12 118.06553 -0.00002
30 Bend 4 7 8 176.52052 0.00007
31 Bend 4 8 7 1.38647 -0.00001
32 Bend 5 4 7 122.09346 0.00053
33 Bend 5 4 8 122.54671 0.00052
34 Bend 5 6 13 119.04577 -0.00024
35 Bend 6 1 9 120.80402 0.00001
36 Bend 6 5 12 120.51890 0.00006
37 Bend 7 4 8 2.09300 -0.00006
38 Torsion 1 2 3 4 1.07218 0.00021
39 Torsion 1 2 3 11 -178.95356 0.00020
40 Torsion 1 6 5 4 -1.02622 -0.00020
41 Torsion 1 6 5 12 178.77731 -0.00022
42 Torsion 2 1 6 5 0.59356 0.00022
43 Torsion 2 1 6 13 179.98059 0.00007
44 Torsion 2 3 4 5 -1.42106 -0.00018
45 Torsion 2 3 4 7 178.75192 -0.00013
46 Torsion 2 3 4 8 176.37871 -0.00005
47 Torsion 3 2 1 6 -0.61634 -0.00022
48 Torsion 3 2 1 9 -179.47175 0.00002
49 Torsion 3 4 5 6 1.39891 0.00018
50 Torsion 3 4 5 12 -178.40928 0.00020
51 Torsion 3 4 7 8 -77.03140 -0.00003
52 Torsion 3 4 8 7 104.19056 -0.00008
53 Torsion 4 3 2 10 -179.47383 0.00008
54 Torsion 4 5 6 13 179.58110 -0.00006
55 Torsion 5 4 3 11 178.60402 -0.00017
56 Torsion 5 4 7 8 103.15105 0.00004
57 Torsion 5 4 8 7 -78.14188 0.00004
58 Torsion 5 6 1 9 179.44708 -0.00002
59 Torsion 6 1 2 10 179.93354 -0.00008
60 Torsion 6 5 4 7 -178.77568 0.00012
61 Torsion 6 5 4 8 -176.35767 0.00007
62 Torsion 7 4 3 11 -1.22301 -0.00011
63 Torsion 7 4 5 12 1.41613 0.00014
64 Torsion 8 4 3 11 -3.59621 -0.00004
65 Torsion 8 4 5 12 3.83413 0.00009
66 Torsion 9 1 2 10 1.07812 0.00015
67 Torsion 9 1 6 13 -1.16589 -0.00017
68 Torsion 10 2 3 11 0.50042 0.00007
69 Torsion 12 5 6 13 -0.61538 -0.00008
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.89609E-07
Largest S eigenvalue : 6.33947E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.90D-07 6.34D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 30703.9
Time prior to 1st pass: 30703.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3030534099 -8.04D+02 4.56D-04 7.66D-04 30767.9
d= 0,ls=0.0,diis 2 -469.3031721898 -1.19D-04 4.34D-05 1.92D-05 30832.0
d= 0,ls=0.0,diis 3 -469.3031708820 1.31D-06 1.78D-05 3.68D-05 30896.0
d= 0,ls=0.0,diis 4 -469.3031749573 -4.08D-06 5.03D-06 2.71D-06 30960.1
d= 0,ls=0.0,diis 5 -469.3031752545 -2.97D-07 1.67D-06 2.03D-07 31024.2
Total DFT energy = -469.303175254452
One electron energy = -1310.692492991869
Coulomb energy = 564.036045052020
Exchange-Corr. energy = -57.624285829316
Nuclear repulsion energy = 334.977558514713
Numeric. integr. density = 59.999999270888
Total iterative time = 320.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246428D+00
MO Center= 3.4D+00, 2.0D-01, -1.5D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658516 8 Na s 207 0.455478 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183318D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.567268 8 Na pz 212 0.423426 8 Na pz
213 0.284548 8 Na px 210 0.212284 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183199D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633700 8 Na py 211 0.473095 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181374D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.562291 8 Na px 210 0.421274 8 Na px
215 -0.282131 8 Na pz 212 -0.211435 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.369436D-01
MO Center= 1.3D+00, 5.8D-02, -4.4D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474348 7 O s 184 0.372498 7 O s
93 0.200316 4 C s 176 -0.163825 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960473D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234906 2 C s 151 0.234753 6 C s
6 0.232874 1 C s 64 0.180136 3 C s
122 0.180087 5 C s
Vector 15 Occ=2.000000D+00 E=-6.996403D-01
MO Center= -8.7D-01, -4.7D-02, 4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254522 2 C s 151 -0.254456 6 C s
64 0.246586 3 C s 122 -0.247226 5 C s
Vector 16 Occ=2.000000D+00 E=-6.741051D-01
MO Center= -8.3D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289633 1 C s 93 -0.227471 4 C s
64 -0.191858 3 C s 122 -0.190776 5 C s
180 0.164353 7 O s
Vector 17 Occ=2.000000D+00 E=-5.607743D-01
MO Center= -7.7D-01, -4.2D-02, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.206976 2 C s 151 -0.207645 6 C s
64 -0.203517 3 C s 122 0.203213 5 C s
Vector 18 Occ=2.000000D+00 E=-5.403521D-01
MO Center= -8.1D-01, -4.2D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240723 4 C s 6 0.218665 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664830D-01
MO Center= -1.0D+00, -5.0D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.148107 1 C px 242 -0.133754 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162875D-01
MO Center= -3.0D-01, -2.8D-02, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171002 7 O px 93 0.160340 4 C s
Vector 21 Occ=2.000000D+00 E=-4.142878D-01
MO Center= -7.1D-01, -2.8D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185373 4 C py 8 0.169520 1 C py
152 0.154515 6 C px 36 -0.150428 2 C px
Vector 22 Occ=2.000000D+00 E=-3.796902D-01
MO Center= -1.1D-01, -8.2D-03, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204211 7 O px 94 0.189576 4 C px
185 -0.184036 7 O px
Vector 23 Occ=2.000000D+00 E=-3.755035D-01
MO Center= -9.1D-01, -4.8D-02, 5.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153227 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456740D-01
MO Center= 1.7D-01, 4.4D-03, 4.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200510 4 C pz 183 0.182534 7 O pz
187 0.167015 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.183205D-01
MO Center= -1.2D+00, -6.2D-02, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.168016 1 C px 152 -0.154078 6 C px
36 -0.151605 2 C px
Vector 26 Occ=2.000000D+00 E=-3.073671D-01
MO Center= -7.0D-01, -4.0D-02, 4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180933 1 C py 37 -0.153744 2 C py
153 -0.150405 6 C py
Vector 27 Occ=2.000000D+00 E=-2.784894D-01
MO Center= -4.0D-01, -2.2D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225101 7 O pz 187 0.213708 7 O pz
9 -0.175697 1 C pz 179 0.155839 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.141723D-01
MO Center= 1.3D+00, 5.7D-02, -4.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386738 7 O py 182 0.375516 7 O py
99 -0.270449 4 C py 178 0.263390 7 O py
190 0.157075 7 O py
Vector 29 Occ=2.000000D+00 E=-2.105048D-01
MO Center= -8.8D-01, -4.7D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.186918 2 C pz 154 -0.187039 6 C pz
67 0.182451 3 C pz 125 -0.182625 5 C pz
42 0.157517 2 C pz 158 -0.157726 6 C pz
71 0.155224 3 C pz 129 -0.155378 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.599639D-01
MO Center= -1.6D-01, -1.1D-02, 1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.223503 7 O pz 183 0.218395 7 O pz
9 0.187755 1 C pz 13 0.184026 1 C pz
179 0.151589 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.665395D-02
MO Center= 4.2D+00, 2.5D-01, -2.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.086129 8 Na s 209 0.378189 8 Na s
207 -0.208516 8 Na s 97 -0.167618 4 C s
189 -0.167465 7 O px
Vector 32 Occ=0.000000D+00 E=-8.894583D-03
MO Center= 3.9D+00, 2.4D-01, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.267855 2 C s 159 -1.254568 6 C s
274 0.839522 12 H s 264 -0.835068 11 H s
74 0.772848 3 C py 132 0.763219 5 C py
130 -0.750526 5 C s 72 0.722512 3 C s
16 -0.696090 1 C py 45 -0.688210 2 C py
Vector 33 Occ=0.000000D+00 E=-8.184105D-03
MO Center= 3.6D+00, 2.1D-01, -1.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.568557 1 C s 101 0.415107 4 C s
102 -0.397401 4 C px 224 0.377630 8 Na pz
221 0.352498 8 Na pz 228 0.308868 8 Na pz
43 -0.237661 2 C s 72 -0.225629 3 C s
130 -0.221067 5 C s 222 0.195964 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.062590D-03
MO Center= 6.9D+00, 4.3D-01, -3.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.992885 1 C s 102 -1.220540 4 C px
101 0.989734 4 C s 209 0.985279 8 Na s
225 -0.962125 8 Na s 130 -0.815233 5 C s
226 -0.805335 8 Na px 72 -0.768329 3 C s
208 0.646903 8 Na s 161 -0.638877 6 C py
Vector 35 Occ=0.000000D+00 E= 6.273788D-03
MO Center= 6.7D-01, 1.4D-02, -1.7D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.899364 1 C s 225 1.131347 8 Na s
102 -1.115733 4 C px 101 1.061905 4 C s
72 -1.038725 3 C s 130 -1.023422 5 C s
43 -0.927285 2 C s 159 -0.871405 6 C s
15 0.743544 1 C px 226 -0.536050 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828530D-02
MO Center= 3.3D+00, 2.0D-01, -1.5D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.674082 8 Na py 130 1.456734 5 C s
72 -1.445818 3 C s 223 -1.431391 8 Na py
159 -1.123656 6 C s 73 1.047598 3 C px
131 -1.046231 5 C px 43 1.029286 2 C s
160 -0.945142 6 C px 44 0.874711 2 C px
Vector 37 Occ=0.000000D+00 E= 1.921845D-02
MO Center= 3.5D+00, 2.0D-01, -1.5D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.472930 8 Na pz 224 -1.125527 8 Na pz
226 0.834417 8 Na px 222 -0.701481 8 Na px
14 -0.616581 1 C s 101 -0.517871 4 C s
102 0.353089 4 C px 43 0.258359 2 C s
130 0.256729 5 C s 72 0.237645 3 C s
Vector 38 Occ=0.000000D+00 E= 2.375070D-02
MO Center= 9.3D-01, 4.7D-02, -4.5D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.403689 1 C s 102 -2.068778 4 C px
222 -1.642028 8 Na px 72 -1.437529 3 C s
244 -1.440854 9 H s 130 -1.374358 5 C s
45 1.212896 2 C py 161 -1.188540 6 C py
209 1.118627 8 Na s 284 -1.067553 13 H s
Vector 39 Occ=0.000000D+00 E= 3.050781D-02
MO Center= -8.2D-01, -4.4D-02, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.586429 3 C pz 133 0.580599 5 C pz
46 0.562370 2 C pz 162 -0.553951 6 C pz
42 0.260632 2 C pz 44 0.260034 2 C px
71 -0.259995 3 C pz 129 0.260770 5 C pz
158 -0.260417 6 C pz 73 -0.257064 3 C px
Vector 40 Occ=0.000000D+00 E= 3.522314D-02
MO Center= -2.7D-01, 1.2D-01, 1.9D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.016941 2 C s 159 -3.832911 6 C s
264 -3.297910 11 H s 274 3.252121 12 H s
254 -3.206350 10 H s 284 2.964025 13 H s
16 -2.662276 1 C py 130 -2.502005 5 C s
72 2.473009 3 C s 44 -2.434121 2 C px
Vector 41 Occ=0.000000D+00 E= 3.672402D-02
MO Center= 1.2D+00, -2.7D-02, -5.1D-01, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.095453 1 C s 244 -3.083710 9 H s
284 -2.316614 13 H s 159 2.205516 6 C s
254 -1.969388 10 H s 222 1.694522 8 Na px
226 -1.685999 8 Na px 43 1.673155 2 C s
161 -1.627213 6 C py 15 -1.580044 1 C px
Vector 42 Occ=0.000000D+00 E= 4.764725D-02
MO Center= -2.9D-01, -2.6D-02, 3.0D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.471439 4 C s 14 8.372816 1 C s
15 6.311822 1 C px 43 -5.488354 2 C s
159 -5.503562 6 C s 264 -5.423342 11 H s
274 -5.323285 12 H s 244 5.186085 9 H s
74 4.283366 3 C py 102 -3.998796 4 C px
Vector 43 Occ=0.000000D+00 E= 5.149365D-02
MO Center= -6.1D-01, -3.1D-02, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.905881 1 C pz 101 -0.686928 4 C s
104 0.629526 4 C pz 162 -0.467806 6 C pz
46 -0.451153 2 C pz 244 -0.412806 9 H s
224 0.405017 8 Na pz 133 -0.397235 5 C pz
264 0.398935 11 H s 222 0.384723 8 Na px
Vector 44 Occ=0.000000D+00 E= 5.862787D-02
MO Center= -6.6D-01, -4.0D-02, 4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.027818 2 C s 159 -9.951109 6 C s
264 -7.368635 11 H s 274 7.319538 12 H s
131 -7.065756 5 C px 73 6.580101 3 C px
103 -6.397872 4 C py 254 5.609313 10 H s
284 -5.445736 13 H s 44 4.970572 2 C px
Vector 45 Occ=0.000000D+00 E= 6.214938D-02
MO Center= 2.3D+00, 9.7D-02, -1.1D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.329350 1 C s 101 6.084950 4 C s
102 -5.343518 4 C px 244 4.270018 9 H s
15 4.214105 1 C px 130 -4.188593 5 C s
72 -4.089706 3 C s 284 -3.717725 13 H s
161 -3.642107 6 C py 254 -3.465469 10 H s
Vector 46 Occ=0.000000D+00 E= 7.942065D-02
MO Center= 3.8D+00, 2.8D-01, -1.8D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.804193 8 Na py 43 2.763245 2 C s
159 -2.460336 6 C s 72 -1.934054 3 C s
220 1.666658 8 Na py 130 1.625331 5 C s
73 1.506628 3 C px 227 1.391505 8 Na py
131 -1.364777 5 C px 264 1.137757 11 H s
Vector 47 Occ=0.000000D+00 E= 8.118220D-02
MO Center= 3.1D+00, 1.8D-01, -1.8D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.177887 8 Na pz 221 -1.545931 8 Na pz
14 1.406614 1 C s 222 1.195894 8 Na px
228 -1.153963 8 Na pz 284 -1.154873 13 H s
254 -1.145585 10 H s 244 1.006833 9 H s
130 -0.999069 5 C s 274 0.983911 12 H s
Vector 48 Occ=0.000000D+00 E= 8.173937D-02
MO Center= 3.8D-01, 5.3D-03, 2.2D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.311185 1 C s 254 -5.384278 10 H s
284 -5.410581 13 H s 244 5.196353 9 H s
130 -4.839520 5 C s 72 -4.777635 3 C s
274 4.569360 12 H s 264 4.526791 11 H s
161 -4.264252 6 C py 45 4.215293 2 C py
Vector 49 Occ=0.000000D+00 E= 9.316710D-02
MO Center= 6.3D-01, 4.2D-02, 7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.613085 1 C s 102 -7.333101 4 C px
130 -6.194555 5 C s 72 -5.892433 3 C s
104 3.372378 4 C pz 131 3.349067 5 C px
43 -3.043621 2 C s 73 3.008486 3 C px
159 -2.969360 6 C s 161 -2.551520 6 C py
Vector 50 Occ=0.000000D+00 E= 9.681606D-02
MO Center= -1.3D+00, -5.6D-02, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.254151 4 C s 14 1.978811 1 C s
17 -1.168905 1 C pz 43 -1.113570 2 C s
159 -0.973781 6 C s 254 -0.939132 10 H s
244 0.928035 9 H s 284 -0.924559 13 H s
15 0.822247 1 C px 208 -0.799096 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.053416D-01
MO Center= 3.0D+00, 1.7D-01, -1.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.343539 1 C s 101 13.094045 4 C s
43 -7.164474 2 C s 159 -6.796733 6 C s
102 -6.753322 4 C px 72 -5.659428 3 C s
130 -5.520985 5 C s 209 3.966200 8 Na s
15 3.556135 1 C px 188 3.171845 7 O s
Vector 52 Occ=0.000000D+00 E= 1.110008D-01
MO Center= -3.8D-01, -2.6D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.132103 2 C s 159 -1.128832 6 C s
75 -0.954163 3 C pz 133 0.918078 5 C pz
16 -0.536361 1 C py 72 0.429601 3 C s
132 0.411626 5 C py 162 0.400553 6 C pz
45 -0.389750 2 C py 74 0.391526 3 C py
Vector 53 Occ=0.000000D+00 E= 1.214881D-01
MO Center= 1.4D-01, 1.3D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.015719 1 C s 101 3.084512 4 C s
102 -2.544018 4 C px 130 -2.358996 5 C s
72 -2.283289 3 C s 43 -1.465008 2 C s
133 -1.400698 5 C pz 45 1.369383 2 C py
161 -1.340731 6 C py 75 -1.326861 3 C pz
Vector 54 Occ=0.000000D+00 E= 1.305993D-01
MO Center= -8.0D-01, -8.8D-02, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.595897 2 C px 160 -3.363756 6 C px
103 -3.111702 4 C py 130 2.993750 5 C s
43 2.965834 2 C s 72 -2.483880 3 C s
159 -1.712821 6 C s 254 1.689147 10 H s
284 -1.451183 13 H s 46 -1.408528 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.364844D-01
MO Center= -7.6D-01, -3.0D-03, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.911072 4 C s 43 -19.685485 2 C s
159 -19.765784 6 C s 15 8.344128 1 C px
132 -7.534702 5 C py 14 7.360355 1 C s
244 7.263597 9 H s 74 7.052581 3 C py
73 -6.512481 3 C px 131 -5.701148 5 C px
Vector 56 Occ=0.000000D+00 E= 1.467256D-01
MO Center= -3.9D-01, -3.4D-01, 1.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.726834 1 C s 101 27.601111 4 C s
72 -20.336537 3 C s 130 -17.436965 5 C s
102 -12.887696 4 C px 159 -12.350234 6 C s
43 -12.137658 2 C s 15 12.046290 1 C px
161 -10.816195 6 C py 45 10.307985 2 C py
Vector 57 Occ=0.000000D+00 E= 1.468841D-01
MO Center= 3.9D-01, 1.6D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.996630 1 C s 130 -7.243956 5 C s
101 5.893835 4 C s 159 -3.910870 6 C s
16 -2.753831 1 C py 102 -2.724136 4 C px
162 -2.732286 6 C pz 15 2.694883 1 C px
161 -2.653417 6 C py 46 2.597476 2 C pz
Vector 58 Occ=0.000000D+00 E= 1.479731D-01
MO Center= -1.4D+00, 3.9D-01, 6.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.524477 2 C px 16 8.402691 1 C py
160 -8.326132 6 C px 130 7.937584 5 C s
254 7.619454 10 H s 72 -7.271434 3 C s
284 -6.528142 13 H s 43 -4.650987 2 C s
132 -4.563078 5 C py 274 -4.444299 12 H s
Vector 59 Occ=0.000000D+00 E= 1.486680D-01
MO Center= -2.1D+00, -3.5D-01, 9.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.289351 1 C px 244 8.027811 9 H s
159 -6.632393 6 C s 130 -6.136541 5 C s
14 5.836893 1 C s 43 -5.815617 2 C s
101 5.734235 4 C s 74 4.433553 3 C py
72 -4.210349 3 C s 17 -3.788709 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575646D-01
MO Center= -3.1D-01, 1.2D-01, 2.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.976340 2 C s 159 -46.158169 6 C s
73 25.385570 3 C px 131 -25.346298 5 C px
103 -21.344534 4 C py 130 19.204214 5 C s
72 -18.871507 3 C s 44 16.695976 2 C px
160 -16.554159 6 C px 264 -11.322162 11 H s
Vector 61 Occ=0.000000D+00 E= 1.600145D-01
MO Center= 4.9D-03, -1.0D-01, 9.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.451983 1 C s 15 8.836006 1 C px
101 7.193230 4 C s 274 -6.539011 12 H s
131 6.226639 5 C px 264 -5.962051 11 H s
244 4.872532 9 H s 73 4.169311 3 C px
74 4.010213 3 C py 102 -3.632943 4 C px
Vector 62 Occ=0.000000D+00 E= 1.605092D-01
MO Center= -4.7D-01, -5.8D-02, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.878469 1 C s 131 4.538655 5 C px
17 -4.294425 1 C pz 101 4.221910 4 C s
15 4.089783 1 C px 274 -3.932175 12 H s
102 -3.683903 4 C px 264 -3.600582 11 H s
73 3.270440 3 C px 244 3.045496 9 H s
Vector 63 Occ=0.000000D+00 E= 1.685584D-01
MO Center= -6.7D-01, -3.9D-02, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.551448 2 C s 159 -3.253486 6 C s
74 -3.140607 3 C py 132 -3.001892 5 C py
103 2.625359 4 C py 68 -2.054976 3 C s
126 2.033403 5 C s 131 1.935482 5 C px
39 -1.526740 2 C s 155 1.526107 6 C s
Vector 64 Occ=0.000000D+00 E= 1.701806D-01
MO Center= -5.3D-01, -6.7D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.854350 4 C pz 133 -4.758923 5 C pz
75 -4.684535 3 C pz 162 4.146935 6 C pz
46 4.013674 2 C pz 17 -3.988745 1 C pz
102 2.853434 4 C px 131 -2.387501 5 C px
73 -2.275602 3 C px 15 -2.202582 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836014D-01
MO Center= -5.1D-01, -2.1D-01, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.347986 5 C py 161 -10.096864 6 C py
74 9.736966 3 C py 45 -8.591982 2 C py
103 -8.198397 4 C py 274 7.513747 12 H s
264 -7.045470 11 H s 43 5.496883 2 C s
284 -5.322416 13 H s 254 4.820469 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871234D-01
MO Center= -3.6D-01, 1.6D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.493518 1 C s 101 -14.798427 4 C s
72 -11.398401 3 C s 130 -11.293049 5 C s
45 9.836337 2 C py 43 8.395533 2 C s
74 -8.292349 3 C py 161 -8.194671 6 C py
132 7.372131 5 C py 159 7.228447 6 C s
Vector 67 Occ=0.000000D+00 E= 1.923641D-01
MO Center= 1.4D+00, 9.9D-02, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.828986 1 C py 72 -3.833905 3 C s
130 3.803086 5 C s 44 3.763083 2 C px
160 -3.745314 6 C px 75 -2.762031 3 C pz
133 2.652160 5 C pz 103 -1.926197 4 C py
131 -1.484820 5 C px 73 1.398096 3 C px
Vector 68 Occ=0.000000D+00 E= 1.961958D-01
MO Center= -1.7D+00, -1.0D-01, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.069145 4 C s 14 -14.666500 1 C s
44 -11.664927 2 C px 160 -11.310850 6 C px
15 8.928212 1 C px 43 -8.531777 2 C s
244 8.141822 9 H s 284 -8.036591 13 H s
254 -7.993707 10 H s 159 -7.734624 6 C s
Vector 69 Occ=0.000000D+00 E= 2.191714D-01
MO Center= -8.3D-02, 1.6D-02, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.203153 1 C s 72 -29.324458 3 C s
130 -28.513514 5 C s 45 11.956087 2 C py
161 -10.973963 6 C py 160 10.637247 6 C px
15 9.806455 1 C px 44 9.646132 2 C px
73 8.072952 3 C px 131 7.373875 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264017D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -75.261101 6 C s 43 73.786142 2 C s
16 -32.622782 1 C py 103 -23.000885 4 C py
45 -15.951341 2 C py 161 -14.225210 6 C py
72 13.720863 3 C s 131 -12.689526 5 C px
130 -12.021663 5 C s 73 11.246876 3 C px
Vector 71 Occ=0.000000D+00 E= 2.320057D-01
MO Center= -4.6D-01, -1.3D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.274819 1 C s 162 -3.651555 6 C pz
46 -3.585613 2 C pz 101 3.510353 4 C s
17 3.306400 1 C pz 75 2.805504 3 C pz
133 2.715159 5 C pz 15 2.418256 1 C px
102 -1.981466 4 C px 159 -1.864669 6 C s
Vector 72 Occ=0.000000D+00 E= 2.416689D-01
MO Center= -1.9D-01, -1.1D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 72.623940 5 C s 160 -42.741385 6 C px
16 42.305881 1 C py 72 -39.647393 3 C s
43 37.864556 2 C s 44 37.014296 2 C px
14 -35.833675 1 C s 131 -34.817238 5 C px
73 29.228451 3 C px 103 -23.228003 4 C py
Vector 73 Occ=0.000000D+00 E= 2.420235D-01
MO Center= 8.8D-01, 1.1D-01, -7.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 63.902591 1 C s 72 -60.790821 3 C s
101 42.400682 4 C s 159 -39.226945 6 C s
44 23.946875 2 C px 16 23.596681 1 C py
73 22.221562 3 C px 45 18.959034 2 C py
102 -18.466974 4 C px 160 -18.217451 6 C px
Vector 74 Occ=0.000000D+00 E= 2.516934D-01
MO Center= 1.3D+00, 9.1D-02, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 64.426931 4 C s 43 -32.803180 2 C s
159 -28.626256 6 C s 73 -18.377825 3 C px
131 -14.717510 5 C px 44 -13.428439 2 C px
132 -12.545453 5 C py 14 -12.368460 1 C s
160 -12.144807 6 C px 74 11.536677 3 C py
Vector 75 Occ=0.000000D+00 E= 2.566875D-01
MO Center= 1.2D+00, 5.8D-02, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.510666 4 C s 43 -30.644198 2 C s
159 -28.509375 6 C s 73 -11.936620 3 C px
131 -10.047364 5 C px 132 -9.594872 5 C py
44 -9.393469 2 C px 160 -9.380918 6 C px
74 8.875084 3 C py 75 7.685451 3 C pz
Vector 76 Occ=0.000000D+00 E= 2.625164D-01
MO Center= -2.7D-02, 1.4D-02, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.688990 4 C s 14 6.895008 1 C s
102 -5.901005 4 C px 264 -4.207828 11 H s
274 -4.093138 12 H s 132 -3.583317 5 C py
74 3.555117 3 C py 130 3.185378 5 C s
208 2.964702 8 Na s 244 -2.860966 9 H s
Vector 77 Occ=0.000000D+00 E= 2.878229D-01
MO Center= 1.9D+00, 1.1D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 59.573038 1 C s 101 31.110926 4 C s
130 -26.418287 5 C s 102 -22.405431 4 C px
72 -22.135648 3 C s 159 -17.092001 6 C s
43 -16.566759 2 C s 15 14.191396 1 C px
131 13.363227 5 C px 161 -11.415256 6 C py
Vector 78 Occ=0.000000D+00 E= 3.033274D-01
MO Center= -4.1D-01, -2.5D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 42.021392 1 C py 72 -41.444157 3 C s
130 40.745763 5 C s 160 -31.023848 6 C px
44 29.695608 2 C px 43 -23.121553 2 C s
159 23.036622 6 C s 45 15.612556 2 C py
132 -13.585318 5 C py 46 -12.604707 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.131401D-01
MO Center= -1.4D+00, -1.3D-01, 6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.199425 1 C s 101 -30.053628 4 C s
130 -23.828235 5 C s 159 17.989798 6 C s
72 -17.872131 3 C s 160 16.134296 6 C px
43 15.627299 2 C s 131 15.036030 5 C px
161 -14.694274 6 C py 45 14.028233 2 C py
Vector 80 Occ=0.000000D+00 E= 3.179505D-01
MO Center= 1.7D+00, 2.1D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.931945 3 C s 130 -51.322436 5 C s
16 -37.772084 1 C py 44 -35.148746 2 C px
160 34.436476 6 C px 73 -33.170311 3 C px
131 29.106305 5 C px 43 -21.050933 2 C s
45 -20.765858 2 C py 159 17.681235 6 C s
Vector 81 Occ=0.000000D+00 E= 3.239779D-01
MO Center= -1.5D+00, -5.3D-02, 6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.721444 4 C s 159 -18.266182 6 C s
43 -17.035088 2 C s 15 15.202438 1 C px
14 13.461137 1 C s 244 10.064517 9 H s
72 -8.861052 3 C s 97 -8.135172 4 C s
160 -7.483217 6 C px 44 -7.427242 2 C px
Vector 82 Occ=0.000000D+00 E= 3.278913D-01
MO Center= -1.3D-01, -4.3D-02, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.915192 4 C s 132 -11.476018 5 C py
74 11.398331 3 C py 159 -10.566303 6 C s
161 9.537358 6 C py 43 -9.168070 2 C s
45 -8.799734 2 C py 130 7.955544 5 C s
264 -7.255602 11 H s 14 -6.859970 1 C s
Vector 83 Occ=0.000000D+00 E= 3.311864D-01
MO Center= -6.9D-01, -1.2D-02, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.132243 6 C s 44 -12.463283 2 C px
43 -12.321066 2 C s 160 12.020079 6 C px
161 10.517431 6 C py 103 10.042200 4 C py
45 9.732144 2 C py 254 -8.935219 10 H s
284 8.767542 13 H s 72 8.318745 3 C s
Vector 84 Occ=0.000000D+00 E= 3.405404D-01
MO Center= 2.0D+00, 8.1D-02, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.265349 1 C s 101 9.093131 4 C s
43 -6.556859 2 C s 130 -5.769907 5 C s
15 4.737994 1 C px 72 -3.492135 3 C s
102 -3.380276 4 C px 189 3.228863 7 O px
131 2.913162 5 C px 45 2.556226 2 C py
Vector 85 Occ=0.000000D+00 E= 3.430909D-01
MO Center= 3.1D-01, -4.8D-02, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.447589 2 C s 159 -44.554946 6 C s
72 -29.654679 3 C s 73 29.579008 3 C px
130 29.652566 5 C s 131 -29.204670 5 C px
103 -27.002337 4 C py 44 23.912277 2 C px
160 -23.401482 6 C px 16 15.257644 1 C py
Vector 86 Occ=0.000000D+00 E= 3.587916D-01
MO Center= 2.3D+00, 1.5D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.563284 1 C s 72 -15.951004 3 C s
130 -14.396429 5 C s 101 12.008665 4 C s
73 7.394985 3 C px 159 -7.146814 6 C s
45 6.908198 2 C py 15 6.835195 1 C px
97 6.646286 4 C s 161 -6.530733 6 C py
Vector 87 Occ=0.000000D+00 E= 3.731363D-01
MO Center= -5.8D-01, -4.6D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.513033 1 C s 101 28.368504 4 C s
130 -24.329655 5 C s 72 -24.192806 3 C s
15 22.455201 1 C px 43 -12.906945 2 C s
159 -12.740753 6 C s 161 -12.329007 6 C py
45 11.945861 2 C py 244 10.803636 9 H s
Vector 88 Occ=0.000000D+00 E= 3.857886D-01
MO Center= -9.2D-01, -4.9D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.265377 6 C s 43 22.044804 2 C s
103 -16.939316 4 C py 131 -16.984555 5 C px
73 16.041270 3 C px 72 -11.959471 3 C s
130 11.762710 5 C s 44 10.600661 2 C px
74 10.492020 3 C py 160 -10.072222 6 C px
Vector 89 Occ=0.000000D+00 E= 4.115626D-01
MO Center= 2.3D+00, 1.3D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.951891 4 C s 43 -7.212945 2 C s
159 -6.598745 6 C s 188 -4.070759 7 O s
208 -3.594833 8 Na s 102 -3.296786 4 C px
73 -2.958910 3 C px 44 -2.720559 2 C px
131 -2.215313 5 C px 189 2.146166 7 O px
Vector 90 Occ=0.000000D+00 E= 4.128994D-01
MO Center= 5.4D-01, 2.8D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.293711 4 C s 14 12.950074 1 C s
188 -5.696769 7 O s 45 5.250811 2 C py
161 -5.201793 6 C py 72 -4.254127 3 C s
130 -4.273278 5 C s 254 -3.770635 10 H s
284 -3.620952 13 H s 43 -3.460093 2 C s
Vector 91 Occ=0.000000D+00 E= 4.191715D-01
MO Center= -3.5D-01, -1.6D-02, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.669244 2 C s 159 -10.380411 6 C s
161 -8.328503 6 C py 45 -7.860801 2 C py
68 -4.688913 3 C s 126 4.598841 5 C s
103 -4.301894 4 C py 284 -4.305992 13 H s
254 4.130181 10 H s 39 -2.941476 2 C s
Vector 92 Occ=0.000000D+00 E= 4.406799D-01
MO Center= 3.4D-01, 2.9D-02, -8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.759932 4 C s 14 18.995460 1 C s
43 -15.206370 2 C s 159 -13.357264 6 C s
130 -10.177105 5 C s 102 -9.219871 4 C px
188 -7.484686 7 O s 161 -6.254248 6 C py
189 5.892888 7 O px 155 5.216018 6 C s
Vector 93 Occ=0.000000D+00 E= 4.477290D-01
MO Center= -1.8D-01, 1.3D-03, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.930801 1 C s 101 20.082731 4 C s
72 -9.869130 3 C s 102 -9.821070 4 C px
159 -9.323847 6 C s 15 8.921740 1 C px
43 -7.661735 2 C s 45 6.869022 2 C py
130 -6.295572 5 C s 161 -6.237845 6 C py
Vector 94 Occ=0.000000D+00 E= 4.534896D-01
MO Center= 1.8D+00, 6.6D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.129176 3 C s 130 -27.491270 5 C s
16 -19.638560 1 C py 160 18.258864 6 C px
73 -17.668958 3 C px 44 -17.423976 2 C px
131 17.324448 5 C px 159 12.467063 6 C s
43 -11.383870 2 C s 45 -10.994903 2 C py
Vector 95 Occ=0.000000D+00 E= 4.740533D-01
MO Center= 2.3D-01, 8.9D-03, 9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.585869 4 C s 14 25.716050 1 C s
102 -17.883739 4 C px 159 -14.674697 6 C s
43 -14.540943 2 C s 72 -10.181907 3 C s
130 -9.532435 5 C s 104 7.572892 4 C pz
161 -6.010185 6 C py 45 5.615953 2 C py
Vector 96 Occ=0.000000D+00 E= 4.875649D-01
MO Center= -6.7D-01, -3.6D-02, 3.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.125419 3 C s 130 -11.783485 5 C s
16 -9.096180 1 C py 160 6.746903 6 C px
43 6.535439 2 C s 159 -6.487864 6 C s
44 -6.295819 2 C px 45 -5.444896 2 C py
39 -5.132083 2 C s 155 5.097157 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124660D-01
MO Center= -1.1D+00, -4.3D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.086717 1 C s 97 8.975832 4 C s
188 -6.134929 7 O s 72 -5.918044 3 C s
130 -5.504699 5 C s 10 -5.272158 1 C s
243 -3.980409 9 H s 244 -3.846057 9 H s
101 3.280646 4 C s 45 3.218871 2 C py
center of mass
--------------
x = 0.58939140 y = 0.03395401 z = -0.11440676
moments of inertia (a.u.)
------------------
636.528222956877 -67.233990899169 700.899835287589
-67.233990899169 1863.072607682981 39.340918271374
700.899835287589 39.340918271374 1860.297731854558
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.723102 -10.558536 -10.558536 24.840175
1 0 1 0 0.231339 -0.621033 -0.621033 1.473405
1 0 0 1 -1.880365 0.093325 0.093325 -2.067015
2 2 0 0 -6.759683 -405.208485 -405.208485 803.657288
2 1 1 0 1.654666 -15.955785 -15.955785 33.566235
2 1 0 1 -14.376189 172.725644 172.725644 -359.827477
2 0 2 0 -33.899552 -112.398416 -112.398416 190.897280
2 0 1 1 -0.871856 9.693911 9.693911 -20.259678
2 0 0 2 -30.883482 -97.054437 -97.054437 163.225392
Line search:
step= 1.00 grad=-7.2D-05 hess= 3.1D-05 energy= -469.303175 mode=downhill
new step= 1.17 predicted energy= -469.303176
--------
Step 31
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.16369471 -0.10771117 1.01541420
2 C 6.0000 -1.56713432 1.12037654 0.73612588
3 C 6.0000 -0.28422692 1.18822831 0.20927623
4 C 6.0000 0.45736789 0.01865443 -0.07721904
5 C 6.0000 -0.16329882 -1.21649248 0.22016666
6 C 6.0000 -1.44646922 -1.27254652 0.74713265
7 O 8.0000 1.66420626 0.07417290 -0.58865934
8 Na 11.0000 3.40114235 0.19313888 -1.53147780
9 H 1.0000 -3.16521507 -0.15555149 1.41993299
10 H 1.0000 -2.10534956 2.03893401 0.93772973
11 H 1.0000 0.17808661 2.14663290 0.00723273
12 H 1.0000 0.39304424 -2.12593920 0.02915953
13 H 1.0000 -1.88863441 -2.23886227 0.95808441
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 335.0104100630
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
24.8185484817 1.4478692841 -2.0749411007
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.87493E-07
Largest S eigenvalue : 6.33676E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.87D-07 6.34D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 31028.1
Time prior to 1st pass: 31028.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3031729370 -8.04D+02 7.56D-05 2.18D-05 31092.4
d= 0,ls=0.0,diis 2 -469.3031763291 -3.39D-06 7.62D-06 7.57D-07 31156.8
d= 0,ls=0.0,diis 3 -469.3031762177 1.11D-07 3.38D-06 1.68D-06 31221.1
Total DFT energy = -469.303176217680
One electron energy = -1310.756439773977
Coulomb energy = 564.067478209809
Exchange-Corr. energy = -57.624624716528
Nuclear repulsion energy = 335.010410063016
Numeric. integr. density = 59.999998819673
Total iterative time = 192.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246384D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658515 8 Na s 207 0.455479 8 Na s
205 -0.276325 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183274D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.566739 8 Na pz 212 0.423037 8 Na pz
213 0.285620 8 Na px 210 0.213080 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183154D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633753 8 Na py 211 0.473135 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181335D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.561827 8 Na px 210 0.420924 8 Na px
215 -0.283124 8 Na pz 212 -0.212181 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.370641D-01
MO Center= 1.3D+00, 5.8D-02, -4.4D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474317 7 O s 184 0.372461 7 O s
93 0.200310 4 C s 176 -0.163817 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960666D-01
MO Center= -1.0D+00, -5.2D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.235007 2 C s 151 0.234642 6 C s
6 0.232870 1 C s 64 0.180278 3 C s
122 0.179944 5 C s
Vector 15 Occ=2.000000D+00 E=-6.996497D-01
MO Center= -8.7D-01, -4.7D-02, 4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254310 2 C s 151 -0.254656 6 C s
64 0.246772 3 C s 122 -0.247056 5 C s
Vector 16 Occ=2.000000D+00 E=-6.741177D-01
MO Center= -8.3D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289658 1 C s 93 -0.227450 4 C s
64 -0.191608 3 C s 122 -0.190976 5 C s
180 0.164346 7 O s
Vector 17 Occ=2.000000D+00 E=-5.607931D-01
MO Center= -7.6D-01, -4.1D-02, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207173 2 C s 151 -0.207448 6 C s
64 -0.203382 3 C s 122 0.203283 5 C s
Vector 18 Occ=2.000000D+00 E=-5.403537D-01
MO Center= -8.1D-01, -4.2D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240716 4 C s 6 0.218634 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664977D-01
MO Center= -1.0D+00, -5.0D-02, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.148142 1 C px 242 -0.133751 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162977D-01
MO Center= -3.0D-01, -2.8D-02, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171150 7 O px 93 0.160268 4 C s
Vector 21 Occ=2.000000D+00 E=-4.143240D-01
MO Center= -7.0D-01, -2.7D-02, 4.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185388 4 C py 8 0.169444 1 C py
152 0.154414 6 C px 36 -0.150605 2 C px
Vector 22 Occ=2.000000D+00 E=-3.797141D-01
MO Center= -1.1D-01, -7.8D-03, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204223 7 O px 94 0.189699 4 C px
185 -0.183959 7 O px
Vector 23 Occ=2.000000D+00 E=-3.755070D-01
MO Center= -9.1D-01, -4.8D-02, 5.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.152998 6 C py
Vector 24 Occ=2.000000D+00 E=-3.457320D-01
MO Center= 1.7D-01, 4.7D-03, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200655 4 C pz 183 0.182802 7 O pz
187 0.167193 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.183424D-01
MO Center= -1.2D+00, -6.3D-02, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.168181 1 C px 152 -0.154102 6 C px
36 -0.151466 2 C px
Vector 26 Occ=2.000000D+00 E=-3.073682D-01
MO Center= -7.0D-01, -4.1D-02, 4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.180996 1 C py 37 -0.153762 2 C py
153 -0.150481 6 C py
Vector 27 Occ=2.000000D+00 E=-2.785231D-01
MO Center= -4.0D-01, -2.2D-02, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225100 7 O pz 187 0.213603 7 O pz
9 -0.175769 1 C pz 179 0.155830 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.141832D-01
MO Center= 1.3D+00, 5.7D-02, -4.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386769 7 O py 182 0.375537 7 O py
99 -0.270404 4 C py 178 0.263400 7 O py
190 0.157033 7 O py
Vector 29 Occ=2.000000D+00 E=-2.105162D-01
MO Center= -8.8D-01, -4.7D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.186854 2 C pz 154 -0.187180 6 C pz
67 0.182629 3 C pz 125 -0.182632 5 C pz
42 0.157432 2 C pz 158 -0.157799 6 C pz
71 0.155324 3 C pz 129 -0.155312 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.599643D-01
MO Center= -1.6D-01, -1.1D-02, 1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.223352 7 O pz 183 0.218514 7 O pz
9 0.187816 1 C pz 13 0.183944 1 C pz
179 0.151662 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.664900D-02
MO Center= 4.2D+00, 2.5D-01, -2.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.085189 8 Na s 209 0.377763 8 Na s
207 -0.208453 8 Na s 97 -0.166372 4 C s
189 -0.166670 7 O px
Vector 32 Occ=0.000000D+00 E=-8.893142D-03
MO Center= 3.9D+00, 2.4D-01, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.268147 2 C s 159 -1.253983 6 C s
274 0.839711 12 H s 264 -0.834782 11 H s
74 0.772950 3 C py 132 0.763854 5 C py
130 -0.753087 5 C s 72 0.721396 3 C s
16 -0.696723 1 C py 45 -0.687705 2 C py
Vector 33 Occ=0.000000D+00 E=-8.173291D-03
MO Center= 3.6D+00, 2.1D-01, -1.7D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.587419 1 C s 101 0.424051 4 C s
102 -0.406224 4 C px 224 0.376857 8 Na pz
221 0.352563 8 Na pz 228 0.308546 8 Na pz
43 -0.244073 2 C s 72 -0.235300 3 C s
130 -0.227871 5 C s 222 0.197609 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.057793D-03
MO Center= 6.9D+00, 4.2D-01, -3.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.990323 1 C s 102 -1.220336 4 C px
101 0.987814 4 C s 209 0.985544 8 Na s
225 -0.961901 8 Na s 130 -0.812880 5 C s
226 -0.804344 8 Na px 72 -0.769357 3 C s
208 0.647126 8 Na s 161 -0.637123 6 C py
Vector 35 Occ=0.000000D+00 E= 6.270610D-03
MO Center= 6.7D-01, 1.5D-02, -1.7D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.899592 1 C s 225 1.131554 8 Na s
102 -1.116806 4 C px 101 1.060984 4 C s
72 -1.039442 3 C s 130 -1.023838 5 C s
43 -0.927850 2 C s 159 -0.869499 6 C s
15 0.743358 1 C px 226 -0.535424 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828568D-02
MO Center= 3.3D+00, 1.9D-01, -1.5D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.674094 8 Na py 130 1.459244 5 C s
72 -1.445982 3 C s 223 -1.431424 8 Na py
159 -1.123410 6 C s 73 1.045918 3 C px
131 -1.047175 5 C px 43 1.028447 2 C s
160 -0.944911 6 C px 44 0.874285 2 C px
Vector 37 Occ=0.000000D+00 E= 1.922469D-02
MO Center= 3.5D+00, 2.0D-01, -1.5D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.469312 8 Na pz 224 -1.122196 8 Na pz
226 0.841015 8 Na px 222 -0.708046 8 Na px
14 -0.652159 1 C s 101 -0.538421 4 C s
102 0.364919 4 C px 130 0.268131 5 C s
43 0.264729 2 C s 72 0.254087 3 C s
Vector 38 Occ=0.000000D+00 E= 2.374939D-02
MO Center= 9.3D-01, 4.8D-02, -4.6D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.409761 1 C s 102 -2.073203 4 C px
222 -1.637976 8 Na px 72 -1.440776 3 C s
244 -1.440361 9 H s 130 -1.377398 5 C s
45 1.217624 2 C py 161 -1.187094 6 C py
209 1.119399 8 Na s 284 -1.065801 13 H s
Vector 39 Occ=0.000000D+00 E= 3.050720D-02
MO Center= -8.2D-01, -4.3D-02, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.586036 3 C pz 133 0.580968 5 C pz
46 0.561750 2 C pz 162 -0.552392 6 C pz
44 0.263029 2 C px 42 0.260846 2 C pz
71 -0.259863 3 C pz 129 0.260838 5 C pz
158 -0.260113 6 C pz 73 -0.257134 3 C px
Vector 40 Occ=0.000000D+00 E= 3.522119D-02
MO Center= -2.7D-01, 1.2D-01, 1.9D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.007688 2 C s 159 -3.833832 6 C s
264 -3.299959 11 H s 274 3.248703 12 H s
254 -3.209621 10 H s 284 2.961475 13 H s
16 -2.663669 1 C py 130 -2.509576 5 C s
72 2.472985 3 C s 44 -2.438356 2 C px
Vector 41 Occ=0.000000D+00 E= 3.672624D-02
MO Center= 1.2D+00, -3.0D-02, -5.1D-01, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.075115 1 C s 244 -3.087590 9 H s
284 -2.317467 13 H s 159 2.212876 6 C s
254 -1.964405 10 H s 43 1.684832 2 C s
222 1.691481 8 Na px 226 -1.683625 8 Na px
161 -1.622906 6 C py 15 -1.587004 1 C px
Vector 42 Occ=0.000000D+00 E= 4.764545D-02
MO Center= -2.8D-01, -2.8D-02, 3.0D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.474484 4 C s 14 8.366991 1 C s
15 6.309601 1 C px 43 -5.489283 2 C s
159 -5.499873 6 C s 264 -5.422639 11 H s
274 -5.326981 12 H s 244 5.185722 9 H s
74 4.277581 3 C py 102 -3.998501 4 C px
Vector 43 Occ=0.000000D+00 E= 5.150331D-02
MO Center= -6.1D-01, -3.1D-02, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.892327 1 C pz 104 0.652087 4 C pz
101 -0.619999 4 C s 162 -0.466850 6 C pz
14 0.459434 1 C s 46 -0.449034 2 C pz
133 -0.405543 5 C pz 224 0.403788 8 Na pz
244 -0.392874 9 H s 222 0.385937 8 Na px
Vector 44 Occ=0.000000D+00 E= 5.862556D-02
MO Center= -6.6D-01, -3.8D-02, 4.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.040648 2 C s 159 -9.947689 6 C s
264 -7.367765 11 H s 274 7.322555 12 H s
131 -7.068915 5 C px 73 6.580316 3 C px
103 -6.394488 4 C py 254 5.615019 10 H s
284 -5.440953 13 H s 44 4.977315 2 C px
Vector 45 Occ=0.000000D+00 E= 6.215730D-02
MO Center= 2.3D+00, 9.5D-02, -1.1D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.309110 1 C s 101 6.075480 4 C s
102 -5.335836 4 C px 244 4.271313 9 H s
15 4.210878 1 C px 130 -4.169791 5 C s
72 -4.094633 3 C s 284 -3.720637 13 H s
161 -3.634342 6 C py 159 -3.447540 6 C s
Vector 46 Occ=0.000000D+00 E= 7.942612D-02
MO Center= 3.8D+00, 2.8D-01, -1.8D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.804527 8 Na py 43 2.751868 2 C s
159 -2.467528 6 C s 72 -1.928050 3 C s
220 1.666593 8 Na py 130 1.623922 5 C s
73 1.502441 3 C px 227 1.391631 8 Na py
131 -1.360883 5 C px 264 1.127045 11 H s
Vector 47 Occ=0.000000D+00 E= 8.118340D-02
MO Center= 3.1D+00, 1.8D-01, -1.8D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.171586 8 Na pz 221 -1.548107 8 Na pz
14 1.432045 1 C s 222 1.203448 8 Na px
284 -1.174252 13 H s 254 -1.163960 10 H s
228 -1.151122 8 Na pz 244 1.020855 9 H s
130 -1.012935 5 C s 274 1.002293 12 H s
Vector 48 Occ=0.000000D+00 E= 8.172883D-02
MO Center= 3.8D-01, 4.1D-03, 2.2D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.280838 1 C s 284 -5.406674 13 H s
254 -5.375679 10 H s 244 5.194117 9 H s
130 -4.823958 5 C s 72 -4.766177 3 C s
274 4.568867 12 H s 264 4.518198 11 H s
161 -4.257313 6 C py 45 4.204494 2 C py
Vector 49 Occ=0.000000D+00 E= 9.315607D-02
MO Center= 6.4D-01, 4.2D-02, 8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.641150 1 C s 102 -7.338733 4 C px
130 -6.195986 5 C s 72 -5.915858 3 C s
104 3.370369 4 C pz 131 3.341639 5 C px
43 -3.049677 2 C s 73 3.019882 3 C px
159 -2.965631 6 C s 161 -2.548945 6 C py
Vector 50 Occ=0.000000D+00 E= 9.682513D-02
MO Center= -1.3D+00, -5.5D-02, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.291506 4 C s 14 2.014635 1 C s
17 -1.168840 1 C pz 43 -1.110568 2 C s
159 -0.981583 6 C s 254 -0.963695 10 H s
284 -0.950024 13 H s 244 0.937889 9 H s
15 0.829914 1 C px 208 -0.814265 8 Na s
Vector 51 Occ=0.000000D+00 E= 1.053495D-01
MO Center= 3.0D+00, 1.7D-01, -1.5D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.312442 1 C s 101 13.077727 4 C s
43 -7.158647 2 C s 159 -6.786275 6 C s
102 -6.745817 4 C px 72 -5.638186 3 C s
130 -5.525030 5 C s 209 3.968283 8 Na s
15 3.551252 1 C px 188 3.172353 7 O s
Vector 52 Occ=0.000000D+00 E= 1.109876D-01
MO Center= -3.8D-01, -2.7D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.137055 2 C s 159 -1.138594 6 C s
75 -0.951987 3 C pz 133 0.916569 5 C pz
16 -0.547254 1 C py 72 0.441477 3 C s
132 0.417855 5 C py 45 -0.398749 2 C py
74 0.399388 3 C py 130 -0.395726 5 C s
Vector 53 Occ=0.000000D+00 E= 1.214567D-01
MO Center= 1.4D-01, 1.3D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.343205 1 C s 101 3.275819 4 C s
102 -2.670722 4 C px 130 -2.492512 5 C s
72 -2.417721 3 C s 43 -1.555379 2 C s
45 1.444898 2 C py 133 -1.420251 5 C pz
161 -1.412527 6 C py 159 -1.372411 6 C s
Vector 54 Occ=0.000000D+00 E= 1.306052D-01
MO Center= -8.0D-01, -8.1D-02, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.595978 2 C px 160 -3.375226 6 C px
103 -3.113891 4 C py 130 2.966147 5 C s
43 2.919057 2 C s 72 -2.532608 3 C s
159 -1.783810 6 C s 254 1.681472 10 H s
284 -1.467203 13 H s 46 -1.403998 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.364892D-01
MO Center= -7.7D-01, -7.5D-03, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.935207 4 C s 43 -19.715347 2 C s
159 -19.758680 6 C s 15 8.356772 1 C px
132 -7.549537 5 C py 14 7.375427 1 C s
244 7.272123 9 H s 74 7.050586 3 C py
73 -6.510829 3 C px 131 -5.705298 5 C px
Vector 56 Occ=0.000000D+00 E= 1.467611D-01
MO Center= -3.8D-01, -3.0D-01, 1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.313129 1 C s 101 27.349732 4 C s
72 -20.128307 3 C s 130 -17.312377 5 C s
102 -12.768480 4 C px 43 -12.103977 2 C s
159 -12.125824 6 C s 15 11.924483 1 C px
161 -10.627785 6 C py 45 10.316549 2 C py
Vector 57 Occ=0.000000D+00 E= 1.468856D-01
MO Center= 3.7D-01, 1.8D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.542002 1 C s 130 -7.834553 5 C s
101 6.806712 4 C s 159 -4.428486 6 C s
102 -3.150544 4 C px 15 3.093641 1 C px
161 -3.029931 6 C py 16 -2.719633 1 C py
162 -2.721492 6 C pz 74 2.631778 3 C py
Vector 58 Occ=0.000000D+00 E= 1.479675D-01
MO Center= -1.4D+00, 3.3D-01, 6.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.566086 2 C px 16 8.423735 1 C py
160 -8.333775 6 C px 130 7.739381 5 C s
72 -7.552731 3 C s 254 7.548596 10 H s
284 -6.631953 13 H s 43 -4.736839 2 C s
132 -4.603094 5 C py 274 -4.466093 12 H s
Vector 59 Occ=0.000000D+00 E= 1.486714D-01
MO Center= -2.1D+00, -3.5D-01, 9.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.300541 1 C px 244 8.032280 9 H s
159 -6.600583 6 C s 130 -6.151533 5 C s
14 5.882256 1 C s 43 -5.850361 2 C s
101 5.744430 4 C s 74 4.419608 3 C py
72 -4.235512 3 C s 17 -3.791864 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575628D-01
MO Center= -3.1D-01, 1.5D-01, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -46.196474 6 C s 43 45.951294 2 C s
73 25.430573 3 C px 131 -25.287571 5 C px
103 -21.319579 4 C py 130 19.178148 5 C s
72 -18.965643 3 C s 44 16.685762 2 C px
160 -16.546232 6 C px 264 -11.379268 11 H s
Vector 61 Occ=0.000000D+00 E= 1.600217D-01
MO Center= 3.8D-02, -1.3D-01, 8.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.638526 1 C s 15 8.950363 1 C px
101 7.317125 4 C s 274 -6.735117 12 H s
131 6.519979 5 C px 264 -5.994370 11 H s
244 4.959586 9 H s 73 4.108837 3 C px
74 4.045233 3 C py 102 -3.741729 4 C px
Vector 62 Occ=0.000000D+00 E= 1.605087D-01
MO Center= -5.0D-01, -6.2D-02, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.452645 1 C s 131 4.398402 5 C px
17 -4.221897 1 C pz 101 3.994102 4 C s
15 3.796036 1 C px 274 -3.755632 12 H s
102 -3.566108 4 C px 264 -3.372095 11 H s
73 3.055927 3 C px 244 2.888955 9 H s
Vector 63 Occ=0.000000D+00 E= 1.685478D-01
MO Center= -6.7D-01, -3.8D-02, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.526166 2 C s 159 -3.250296 6 C s
74 -3.143288 3 C py 132 -3.007604 5 C py
103 2.632427 4 C py 68 -2.053988 3 C s
126 2.033453 5 C s 131 1.929740 5 C px
39 -1.528033 2 C s 155 1.525348 6 C s
Vector 64 Occ=0.000000D+00 E= 1.701855D-01
MO Center= -5.3D-01, -6.2D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.843806 4 C pz 133 -4.737701 5 C pz
75 -4.673955 3 C pz 162 4.143647 6 C pz
46 4.026506 2 C pz 17 -3.971045 1 C pz
102 2.883171 4 C px 131 -2.423809 5 C px
73 -2.324190 3 C px 15 -2.251335 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836080D-01
MO Center= -5.1D-01, -1.9D-01, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.306757 5 C py 161 -10.038587 6 C py
74 9.784072 3 C py 45 -8.647457 2 C py
103 -8.189283 4 C py 274 7.487481 12 H s
264 -7.068089 11 H s 43 5.442133 2 C s
284 -5.292249 13 H s 254 4.845762 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871298D-01
MO Center= -3.6D-01, 1.4D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.532317 1 C s 101 -14.783829 4 C s
72 -11.420788 3 C s 130 -11.315791 5 C s
45 9.806217 2 C py 43 8.361280 2 C s
74 -8.228782 3 C py 161 -8.259600 6 C py
132 7.446011 5 C py 159 7.252427 6 C s
Vector 67 Occ=0.000000D+00 E= 1.923858D-01
MO Center= 1.4D+00, 9.5D-02, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.828475 1 C py 72 -3.819502 3 C s
44 3.762869 2 C px 130 3.777116 5 C s
160 -3.739402 6 C px 75 -2.752170 3 C pz
133 2.657107 5 C pz 103 -1.933969 4 C py
131 -1.480016 5 C px 73 1.403982 3 C px
Vector 68 Occ=0.000000D+00 E= 1.961954D-01
MO Center= -1.7D+00, -1.0D-01, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.097978 4 C s 14 -14.716844 1 C s
44 -11.667007 2 C px 160 -11.338676 6 C px
15 8.926468 1 C px 43 -8.478400 2 C s
244 8.142352 9 H s 284 -8.035373 13 H s
254 -7.984410 10 H s 159 -7.816230 6 C s
Vector 69 Occ=0.000000D+00 E= 2.191488D-01
MO Center= -7.7D-02, 1.6D-02, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.034978 1 C s 72 -29.266873 3 C s
130 -28.433497 5 C s 45 11.946192 2 C py
161 -10.930585 6 C py 160 10.601312 6 C px
15 9.781263 1 C px 44 9.668225 2 C px
73 8.068018 3 C px 131 7.347439 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264040D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -75.211404 6 C s 43 73.861167 2 C s
16 -32.626760 1 C py 103 -22.996592 4 C py
45 -15.915645 2 C py 161 -14.273618 6 C py
72 13.608404 3 C s 131 -12.622909 5 C px
130 -12.108719 5 C s 73 11.320250 3 C px
Vector 71 Occ=0.000000D+00 E= 2.320263D-01
MO Center= -4.5D-01, -1.4D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.855881 1 C s 101 3.961187 4 C s
162 -3.651673 6 C pz 46 -3.597422 2 C pz
17 3.259562 1 C pz 75 2.784792 3 C pz
133 2.705157 5 C pz 15 2.518830 1 C px
102 -2.117533 4 C px 159 -2.106409 6 C s
Vector 72 Occ=0.000000D+00 E= 2.416488D-01
MO Center= 1.2D-01, -9.5D-02, 7.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 71.466617 5 C s 14 -45.688437 1 C s
43 39.174873 2 C s 160 -39.221369 6 C px
16 37.918282 1 C py 44 32.693180 2 C px
131 -32.352290 5 C px 72 -29.419563 3 C s
101 -28.262641 4 C s 73 25.303625 3 C px
Vector 73 Occ=0.000000D+00 E= 2.419422D-01
MO Center= 5.4D-01, 1.0D-01, 1.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.359839 3 C s 14 -57.279002 1 C s
159 40.682895 6 C s 101 -38.553873 4 C s
16 -30.132632 1 C py 44 -29.583496 2 C px
73 -26.589860 3 C px 160 24.900686 6 C px
45 -20.289598 2 C py 131 17.509437 5 C px
Vector 74 Occ=0.000000D+00 E= 2.516185D-01
MO Center= 1.3D+00, 9.1D-02, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 63.399291 4 C s 43 -32.096075 2 C s
159 -28.171184 6 C s 73 -18.232201 3 C px
131 -14.711198 5 C px 44 -13.347084 2 C px
14 -13.068050 1 C s 132 -12.429941 5 C py
160 -12.121535 6 C px 74 11.376421 3 C py
Vector 75 Occ=0.000000D+00 E= 2.567880D-01
MO Center= 1.1D+00, 5.7D-02, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 57.318976 4 C s 43 -31.020674 2 C s
159 -29.052623 6 C s 73 -12.118868 3 C px
131 -10.345511 5 C px 132 -9.747412 5 C py
160 -9.536320 6 C px 44 -9.447082 2 C px
74 8.946557 3 C py 75 7.715383 3 C pz
Vector 76 Occ=0.000000D+00 E= 2.625574D-01
MO Center= -1.0D-02, 1.6D-02, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.283441 4 C s 14 6.949864 1 C s
102 -5.974468 4 C px 264 -4.201913 11 H s
274 -4.096228 12 H s 132 -3.679793 5 C py
74 3.642856 3 C py 130 3.119741 5 C s
208 2.986517 8 Na s 244 -2.849143 9 H s
Vector 77 Occ=0.000000D+00 E= 2.878513D-01
MO Center= 1.9D+00, 1.1D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 59.481111 1 C s 101 31.272190 4 C s
130 -26.204901 5 C s 102 -22.407712 4 C px
72 -22.282100 3 C s 159 -17.164781 6 C s
43 -16.638764 2 C s 15 14.189258 1 C px
131 13.198806 5 C px 161 -11.287752 6 C py
Vector 78 Occ=0.000000D+00 E= 3.033212D-01
MO Center= -4.1D-01, -2.4D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 41.973050 1 C py 72 -41.413601 3 C s
130 40.739987 5 C s 160 -31.000119 6 C px
44 29.675931 2 C px 43 -23.080534 2 C s
159 23.036955 6 C s 45 15.600716 2 C py
132 -13.557060 5 C py 46 -12.564025 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132012D-01
MO Center= -1.4D+00, -1.3D-01, 6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.180113 1 C s 101 -30.125643 4 C s
130 -23.991932 5 C s 159 17.998182 6 C s
72 -17.713681 3 C s 160 16.252681 6 C px
43 15.694102 2 C s 131 15.114760 5 C px
161 -14.786580 6 C py 45 13.940640 2 C py
Vector 80 Occ=0.000000D+00 E= 3.180122D-01
MO Center= 1.7D+00, 2.1D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.989570 3 C s 130 -51.412987 5 C s
16 -37.777972 1 C py 44 -35.206436 2 C px
160 34.406094 6 C px 73 -33.179399 3 C px
131 29.082167 5 C px 43 -21.200929 2 C s
45 -20.814681 2 C py 159 17.493368 6 C s
Vector 81 Occ=0.000000D+00 E= 3.239750D-01
MO Center= -1.5D+00, -4.9D-02, 6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.575253 4 C s 159 -18.230354 6 C s
43 -16.915642 2 C s 15 15.128637 1 C px
14 13.366305 1 C s 244 10.030917 9 H s
72 -8.985763 3 C s 97 -8.174508 4 C s
160 -7.587562 6 C px 44 -7.293278 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279019D-01
MO Center= -1.3D-01, -2.6D-02, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.749497 4 C s 132 -11.494596 5 C py
74 11.314564 3 C py 159 -10.767556 6 C s
161 9.540397 6 C py 43 -8.798657 2 C s
45 -8.731604 2 C py 130 8.310599 5 C s
264 -7.277669 11 H s 14 -6.810322 1 C s
Vector 83 Occ=0.000000D+00 E= 3.311527D-01
MO Center= -6.9D-01, -3.1D-02, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.105169 6 C s 44 -12.461192 2 C px
43 -12.186029 2 C s 160 12.066967 6 C px
161 10.578691 6 C py 103 10.004189 4 C py
45 9.597274 2 C py 254 -8.869522 10 H s
284 8.811671 13 H s 72 8.500308 3 C s
Vector 84 Occ=0.000000D+00 E= 3.404053D-01
MO Center= 1.9D+00, 7.9D-02, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.086912 1 C s 101 9.595419 4 C s
43 -6.875122 2 C s 130 -6.178200 5 C s
15 5.036769 1 C px 72 -3.793130 3 C s
102 -3.576556 4 C px 189 3.330585 7 O px
131 3.086172 5 C px 45 2.775950 2 C py
Vector 85 Occ=0.000000D+00 E= 3.430886D-01
MO Center= 3.1D-01, -4.9D-02, -4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.460947 2 C s 159 -44.654384 6 C s
72 -29.733112 3 C s 73 29.579803 3 C px
130 29.658837 5 C s 131 -29.204024 5 C px
103 -26.989507 4 C py 44 23.905212 2 C px
160 -23.426149 6 C px 16 15.241299 1 C py
Vector 86 Occ=0.000000D+00 E= 3.588202D-01
MO Center= 2.3D+00, 1.5D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.312186 1 C s 72 -15.781033 3 C s
130 -14.356347 5 C s 101 11.996544 4 C s
73 7.293533 3 C px 159 -7.051111 6 C s
45 6.876839 2 C py 15 6.760265 1 C px
97 6.612721 4 C s 161 -6.447545 6 C py
Vector 87 Occ=0.000000D+00 E= 3.731620D-01
MO Center= -5.7D-01, -4.5D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.423968 1 C s 101 28.444674 4 C s
130 -24.363529 5 C s 72 -24.095350 3 C s
15 22.440766 1 C px 43 -12.984693 2 C s
159 -12.722293 6 C s 161 -12.288185 6 C py
45 11.940101 2 C py 244 10.796450 9 H s
Vector 88 Occ=0.000000D+00 E= 3.857823D-01
MO Center= -9.2D-01, -4.9D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.245429 6 C s 43 22.081403 2 C s
103 -16.934264 4 C py 131 -17.012600 5 C px
73 16.044041 3 C px 72 -11.982261 3 C s
130 11.849934 5 C s 44 10.625105 2 C px
74 10.487701 3 C py 160 -10.095626 6 C px
Vector 89 Occ=0.000000D+00 E= 4.110852D-01
MO Center= 2.2D+00, 1.3D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.854266 4 C s 43 -7.539501 2 C s
159 -6.899342 6 C s 188 -4.430578 7 O s
208 -3.675242 8 Na s 102 -3.327716 4 C px
73 -3.138072 3 C px 44 -2.872315 2 C px
131 -2.392600 5 C px 189 2.249932 7 O px
Vector 90 Occ=0.000000D+00 E= 4.129457D-01
MO Center= 5.7D-01, 2.9D-02, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.915208 1 C s 101 12.685541 4 C s
188 -5.512145 7 O s 45 5.197574 2 C py
161 -5.185514 6 C py 130 -4.304840 5 C s
72 -4.236822 3 C s 254 -3.724516 10 H s
284 -3.601018 13 H s 97 -3.382247 4 C s
Vector 91 Occ=0.000000D+00 E= 4.192167D-01
MO Center= -3.5D-01, -1.7D-02, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.722433 2 C s 159 -10.331354 6 C s
161 -8.291491 6 C py 45 -7.886172 2 C py
68 -4.686379 3 C s 126 4.611430 5 C s
103 -4.301871 4 C py 284 -4.280502 13 H s
254 4.155952 10 H s 39 -2.950834 2 C s
Vector 92 Occ=0.000000D+00 E= 4.411062D-01
MO Center= 3.2D-01, 2.7D-02, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.642344 4 C s 14 19.201085 1 C s
43 -15.094113 2 C s 159 -13.307582 6 C s
130 -10.323209 5 C s 102 -9.220213 4 C px
188 -7.321455 7 O s 161 -6.337148 6 C py
189 5.833463 7 O px 155 5.216322 6 C s
Vector 93 Occ=0.000000D+00 E= 4.478655D-01
MO Center= -1.6D-01, 8.8D-03, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.704042 1 C s 101 19.815641 4 C s
72 -10.112914 3 C s 102 -9.712076 4 C px
159 -9.334210 6 C s 15 8.853293 1 C px
43 -7.367349 2 C s 45 6.946473 2 C py
161 -6.060780 6 C py 130 -5.864224 5 C s
Vector 94 Occ=0.000000D+00 E= 4.535068D-01
MO Center= 1.8D+00, 6.0D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.053498 3 C s 130 -27.574841 5 C s
16 -19.612293 1 C py 160 18.223305 6 C px
73 -17.599942 3 C px 44 -17.442697 2 C px
131 17.369903 5 C px 159 12.438449 6 C s
43 -11.424254 2 C s 45 -10.917178 2 C py
Vector 95 Occ=0.000000D+00 E= 4.740187D-01
MO Center= 2.4D-01, 1.0D-02, 8.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.603888 4 C s 14 25.748290 1 C s
102 -17.911916 4 C px 159 -14.716032 6 C s
43 -14.511346 2 C s 72 -10.198277 3 C s
130 -9.555530 5 C s 104 7.565330 4 C pz
161 -6.011919 6 C py 45 5.642303 2 C py
Vector 96 Occ=0.000000D+00 E= 4.875551D-01
MO Center= -6.7D-01, -3.6D-02, 3.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.141240 3 C s 130 -11.821416 5 C s
16 -9.107084 1 C py 160 6.768204 6 C px
43 6.525787 2 C s 159 -6.462513 6 C s
44 -6.305843 2 C px 45 -5.441345 2 C py
39 -5.132363 2 C s 155 5.098808 6 C s
Vector 97 Occ=0.000000D+00 E= 5.125435D-01
MO Center= -1.1D+00, -4.3D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.113521 1 C s 97 8.971270 4 C s
188 -6.152263 7 O s 72 -5.934930 3 C s
130 -5.532042 5 C s 10 -5.274485 1 C s
243 -3.974041 9 H s 244 -3.849278 9 H s
101 3.308601 4 C s 45 3.217705 2 C py
center of mass
--------------
x = 0.58897367 y = 0.03347575 z = -0.11457844
moments of inertia (a.u.)
------------------
636.890605043971 -66.633873279823 701.003233695804
-66.633873279823 1862.333613421396 39.103669086390
701.003233695804 39.103669086390 1859.048655307925
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.717789 -10.550380 -10.550380 24.818548
1 0 1 0 0.228909 -0.609480 -0.609480 1.447869
1 0 0 1 -1.889229 0.092856 0.092856 -2.074941
2 2 0 0 -6.829796 -404.953784 -404.953784 803.077771
2 1 1 0 1.637453 -15.809381 -15.809381 33.256215
2 1 0 1 -14.409170 172.726615 172.726615 -359.862401
2 0 2 0 -33.901736 -112.380054 -112.380054 190.858371
2 0 1 1 -0.867147 9.635655 9.635655 -20.138458
2 0 0 2 -30.840704 -97.130809 -97.130809 163.420914
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.088790 -0.203545 1.918855 0.000724 0.000179 0.001301
2 C -2.961454 2.117205 1.391076 -0.000864 -0.000173 -0.000679
3 C -0.537111 2.245426 0.395475 0.000253 0.000315 0.000347
4 C 0.864300 0.035252 -0.145923 -0.000827 0.000252 -0.000441
5 C -0.308590 -2.298837 0.416055 0.000688 -0.000139 -0.000026
6 C -2.733430 -2.404764 1.411876 -0.000760 -0.000040 -0.000773
7 O 3.144894 0.140166 -1.112405 0.000239 -0.000387 -0.000191
8 Na 6.427227 0.364980 -2.894073 -0.000223 0.000008 0.000008
9 H -5.981389 -0.293950 2.683284 -0.000090 0.000072 -0.000275
10 H -3.978534 3.853027 1.772052 0.000113 0.000121 -0.000076
11 H 0.336535 4.056548 0.013668 0.000250 -0.000092 0.000396
12 H 0.742746 -4.017443 0.055104 0.000215 -0.000023 0.000516
13 H -3.569002 -4.230836 1.810517 0.000282 -0.000092 -0.000106
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 165.48 |
----------------------------------------
| WALL | 0.15 | 165.84 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 31 -469.30317622 -4.2D-05 0.00023 0.00010 0.01342 0.04304 31490.7
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39359 -0.00007
2 Stretch 1 6 1.39400 0.00023
3 Stretch 1 9 1.08119 -0.00002
4 Stretch 2 3 1.38853 0.00019
5 Stretch 2 10 1.08354 0.00003
6 Stretch 3 4 1.41419 0.00012
7 Stretch 3 11 1.08309 -0.00005
8 Stretch 4 5 1.41395 -0.00022
9 Stretch 4 7 1.31191 0.00012
10 Stretch 4 8 3.28803 -0.00004
11 Stretch 5 6 1.38829 0.00013
12 Stretch 5 12 1.08309 0.00004
13 Stretch 6 13 1.08341 -0.00005
14 Stretch 7 8 1.97990 -0.00016
15 Bend 1 2 3 120.97174 -0.00009
16 Bend 1 2 10 119.81086 0.00014
17 Bend 1 6 5 120.98832 -0.00001
18 Bend 1 6 13 119.85716 0.00017
19 Bend 2 1 6 118.52577 0.00002
20 Bend 2 1 9 120.69764 -0.00005
21 Bend 2 3 4 121.39644 -0.00004
22 Bend 2 3 11 120.55694 0.00008
23 Bend 3 2 10 119.21599 -0.00005
24 Bend 3 4 5 116.72100 0.00017
25 Bend 3 4 7 121.76067 0.00003
26 Bend 3 4 8 121.01112 0.00003
27 Bend 4 3 11 118.04654 -0.00004
28 Bend 4 5 6 121.38761 -0.00005
29 Bend 4 5 12 118.09435 0.00004
30 Bend 4 7 8 174.38715 -0.00004
31 Bend 4 8 7 2.23650 0.00002
32 Bend 5 4 7 121.51776 -0.00020
33 Bend 5 4 8 122.16644 -0.00019
34 Bend 5 6 13 119.15279 -0.00016
35 Bend 6 1 9 120.77246 0.00003
36 Bend 6 5 12 120.51754 0.00001
37 Bend 7 4 8 3.37636 0.00002
38 Torsion 1 2 3 4 0.72886 0.00014
39 Torsion 1 2 3 11 -179.17092 0.00014
40 Torsion 1 6 5 4 -0.70125 -0.00014
41 Torsion 1 6 5 12 179.03610 -0.00016
42 Torsion 2 1 6 5 0.34210 0.00014
43 Torsion 2 1 6 13 179.85853 0.00003
44 Torsion 2 3 4 5 -1.03007 -0.00014
45 Torsion 2 3 4 7 179.24180 -0.00004
46 Torsion 2 3 4 8 175.38516 -0.00007
47 Torsion 3 2 1 6 -0.35569 -0.00014
48 Torsion 3 2 1 9 -179.62213 0.00001
49 Torsion 3 4 5 6 1.01633 0.00014
50 Torsion 3 4 5 12 -178.72718 0.00016
51 Torsion 3 4 7 8 -78.18371 -0.00005
52 Torsion 3 4 8 7 103.82542 -0.00003
53 Torsion 4 3 2 10 -179.70405 0.00005
54 Torsion 4 5 6 13 179.77897 -0.00003
55 Torsion 5 4 3 11 178.87213 -0.00014
56 Torsion 5 4 7 8 102.10115 0.00005
57 Torsion 5 4 8 7 -79.95740 0.00005
58 Torsion 5 6 1 9 179.60797 -0.00002
59 Torsion 6 1 2 10 -179.92023 -0.00004
60 Torsion 6 5 4 7 -179.25483 0.00004
61 Torsion 6 5 4 8 -175.35412 0.00006
62 Torsion 7 4 3 11 -0.85600 -0.00004
63 Torsion 7 4 5 12 1.00166 0.00006
64 Torsion 8 4 3 11 -4.71263 -0.00007
65 Torsion 8 4 5 12 4.90237 0.00008
66 Torsion 9 1 2 10 0.81334 0.00011
67 Torsion 9 1 6 13 -0.87560 -0.00013
68 Torsion 10 2 3 11 0.39617 0.00005
69 Torsion 12 5 6 13 -0.48368 -0.00006
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74314E-07
Largest S eigenvalue : 6.30172E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.74D-07 6.30D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 31415.0
Time prior to 1st pass: 31415.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3030049466 -8.04D+02 4.20D-04 1.18D-03 31479.1
d= 0,ls=0.0,diis 2 -469.3032011124 -1.96D-04 3.83D-05 1.78D-05 31543.2
d= 0,ls=0.0,diis 3 -469.3032013617 -2.49D-07 1.65D-05 3.39D-05 31607.4
d= 0,ls=0.0,diis 4 -469.3032047270 -3.37D-06 5.38D-06 2.94D-06 31671.5
d= 0,ls=0.0,diis 5 -469.3032050419 -3.15D-07 1.86D-06 1.86D-07 31735.5
Total DFT energy = -469.303205041917
One electron energy = -1310.764791542518
Coulomb energy = 564.073448134721
Exchange-Corr. energy = -57.625698867521
Nuclear repulsion energy = 335.013837233400
Numeric. integr. density = 60.000003577579
Total iterative time = 320.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246345D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658513 8 Na s 207 0.455475 8 Na s
205 -0.276325 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183231D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.573085 8 Na pz 212 0.427743 8 Na pz
213 0.272564 8 Na px 210 0.203360 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183114D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633705 8 Na py 211 0.473098 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181313D+00
MO Center= 3.4D+00, 1.9D-01, -1.5D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.568010 8 Na px 210 0.425568 8 Na px
215 -0.270481 8 Na pz 212 -0.202694 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.370389D-01
MO Center= 1.3D+00, 5.9D-02, -4.5D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474339 7 O s 184 0.372738 7 O s
93 0.200276 4 C s 176 -0.163834 7 O s
Vector 14 Occ=2.000000D+00 E=-7.962256D-01
MO Center= -1.0D+00, -5.2D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234923 2 C s 151 0.234692 6 C s
6 0.232857 1 C s 64 0.180318 3 C s
122 0.180000 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995996D-01
MO Center= -8.7D-01, -4.5D-02, 4.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254397 2 C s 151 -0.254708 6 C s
64 0.246936 3 C s 122 -0.246793 5 C s
Vector 16 Occ=2.000000D+00 E=-6.743184D-01
MO Center= -8.3D-01, -4.3D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289529 1 C s 93 -0.227532 4 C s
64 -0.191221 3 C s 122 -0.191380 5 C s
180 0.164291 7 O s
Vector 17 Occ=2.000000D+00 E=-5.607528D-01
MO Center= -7.7D-01, -3.9D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207323 2 C s 151 -0.207050 6 C s
64 -0.203468 3 C s 122 0.203325 5 C s
Vector 18 Occ=2.000000D+00 E=-5.403999D-01
MO Center= -8.1D-01, -4.2D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240634 4 C s 6 0.218774 1 C s
Vector 19 Occ=2.000000D+00 E=-4.665854D-01
MO Center= -1.0D+00, -5.0D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147622 1 C px 242 -0.133523 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162175D-01
MO Center= -3.0D-01, -2.2D-02, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171910 7 O px 93 0.159772 4 C s
Vector 21 Occ=2.000000D+00 E=-4.144124D-01
MO Center= -7.1D-01, -3.2D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185427 4 C py 8 0.169080 1 C py
152 0.154783 6 C px
Vector 22 Occ=2.000000D+00 E=-3.798674D-01
MO Center= -1.1D-01, -7.4D-03, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204451 7 O px 94 0.188846 4 C px
185 -0.184591 7 O px
Vector 23 Occ=2.000000D+00 E=-3.752934D-01
MO Center= -9.1D-01, -4.8D-02, 5.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153514 6 C py
Vector 24 Occ=2.000000D+00 E=-3.457548D-01
MO Center= 1.6D-01, 5.3D-03, 3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199814 4 C pz 183 0.183444 7 O pz
187 0.168454 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184889D-01
MO Center= -1.2D+00, -6.3D-02, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.168090 1 C px 152 -0.153156 6 C px
36 -0.150437 2 C px
Vector 26 Occ=2.000000D+00 E=-3.071116D-01
MO Center= -7.0D-01, -3.9D-02, 4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181041 1 C py 37 -0.153790 2 C py
153 -0.150309 6 C py
Vector 27 Occ=2.000000D+00 E=-2.785866D-01
MO Center= -4.0D-01, -2.2D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225489 7 O pz 187 0.215118 7 O pz
9 -0.175127 1 C pz 179 0.156127 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.142771D-01
MO Center= 1.3D+00, 5.8D-02, -4.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386541 7 O py 182 0.375247 7 O py
99 -0.271354 4 C py 178 0.263202 7 O py
190 0.157327 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104765D-01
MO Center= -8.8D-01, -4.6D-02, 4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.186371 2 C pz 154 -0.186569 6 C pz
67 0.181469 3 C pz 125 -0.181322 5 C pz
42 0.157167 2 C pz 158 -0.157368 6 C pz
71 0.154761 3 C pz 129 -0.154656 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.600617D-01
MO Center= -1.6D-01, -1.1D-02, 1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.224681 7 O pz 183 0.218806 7 O pz
9 0.187082 1 C pz 13 0.182406 1 C pz
179 0.151909 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.658112D-02
MO Center= 4.3D+00, 2.4D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.088762 8 Na s 209 0.380098 8 Na s
207 -0.208532 8 Na s 97 -0.171030 4 C s
189 -0.170491 7 O px
Vector 32 Occ=0.000000D+00 E=-8.861185D-03
MO Center= 3.9D+00, 2.3D-01, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.261850 2 C s 159 -1.252601 6 C s
274 0.839802 12 H s 264 -0.834938 11 H s
74 0.776587 3 C py 132 0.763908 5 C py
130 -0.746825 5 C s 72 0.725066 3 C s
16 -0.696935 1 C py 45 -0.691471 2 C py
Vector 33 Occ=0.000000D+00 E=-8.181774D-03
MO Center= 3.6D+00, 2.0D-01, -1.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.381428 8 Na pz 14 0.358112 1 C s
221 0.350971 8 Na pz 228 0.313696 8 Na pz
102 -0.299456 4 C px 101 0.258453 4 C s
104 -0.231753 4 C pz 222 0.186699 8 Na px
226 0.152118 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.054279D-03
MO Center= 7.0D+00, 4.1D-01, -3.2D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.013411 1 C s 102 -1.231231 4 C px
101 1.007980 4 C s 209 0.986962 8 Na s
225 -0.962263 8 Na s 130 -0.816435 5 C s
226 -0.814124 8 Na px 72 -0.780114 3 C s
208 0.647413 8 Na s 161 -0.641113 6 C py
Vector 35 Occ=0.000000D+00 E= 6.286861D-03
MO Center= 6.6D-01, 1.9D-02, -1.8D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.896692 1 C s 225 1.130971 8 Na s
102 -1.112966 4 C px 101 1.062478 4 C s
72 -1.033297 3 C s 130 -1.024941 5 C s
43 -0.927545 2 C s 159 -0.877677 6 C s
15 0.743544 1 C px 226 -0.539322 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.830516D-02
MO Center= 3.3D+00, 1.9D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.675371 8 Na py 130 1.462691 5 C s
72 -1.452782 3 C s 223 -1.434030 8 Na py
159 -1.121852 6 C s 43 1.049541 2 C s
73 1.050430 3 C px 131 -1.041385 5 C px
160 -0.939089 6 C px 44 0.877048 2 C px
Vector 37 Occ=0.000000D+00 E= 1.922941D-02
MO Center= 3.5D+00, 1.9D-01, -1.5D+00, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.505040 8 Na pz 224 -1.161197 8 Na pz
226 0.777103 8 Na px 222 -0.636852 8 Na px
14 -0.415139 1 C s 101 -0.345059 4 C s
102 0.271731 4 C px 104 0.198268 4 C pz
43 0.174442 2 C s 130 0.171457 5 C s
Vector 38 Occ=0.000000D+00 E= 2.375387D-02
MO Center= 9.3D-01, 4.7D-02, -4.0D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.371808 1 C s 102 -2.052014 4 C px
222 -1.678625 8 Na px 244 -1.451916 9 H s
72 -1.411674 3 C s 130 -1.366502 5 C s
45 1.207405 2 C py 161 -1.177621 6 C py
209 1.119078 8 Na s 284 -1.060586 13 H s
Vector 39 Occ=0.000000D+00 E= 3.062936D-02
MO Center= -8.2D-01, -4.2D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.587302 3 C pz 133 0.583420 5 C pz
46 0.560341 2 C pz 162 -0.553267 6 C pz
44 0.266003 2 C px 42 0.260995 2 C pz
160 -0.261533 6 C px 158 -0.260090 6 C pz
71 -0.258705 3 C pz 129 0.259530 5 C pz
Vector 40 Occ=0.000000D+00 E= 3.523657D-02
MO Center= -2.7D-01, 9.2D-02, 1.9D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.970559 2 C s 159 -3.861581 6 C s
264 -3.303610 11 H s 274 3.259625 12 H s
254 -3.179688 10 H s 284 2.992128 13 H s
16 -2.672954 1 C py 130 -2.519964 5 C s
72 2.477974 3 C s 44 -2.444818 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671692D-02
MO Center= 1.2D+00, -5.3D-03, -5.0D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.170199 1 C s 244 -3.068918 9 H s
284 -2.281804 13 H s 159 2.094861 6 C s
254 -2.020301 10 H s 43 1.710423 2 C s
222 1.717255 8 Na px 226 -1.704697 8 Na px
161 -1.623881 6 C py 15 -1.542531 1 C px
Vector 42 Occ=0.000000D+00 E= 4.769143D-02
MO Center= -3.0D-01, -2.7D-02, 2.7D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.571381 4 C s 14 8.411742 1 C s
15 6.307487 1 C px 43 -5.572359 2 C s
159 -5.545712 6 C s 264 -5.419856 11 H s
274 -5.351820 12 H s 244 5.216256 9 H s
74 4.278940 3 C py 132 -4.042499 5 C py
Vector 43 Occ=0.000000D+00 E= 5.155155D-02
MO Center= -6.1D-01, -3.2D-02, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.859014 1 C pz 104 0.570648 4 C pz
162 -0.449272 6 C pz 224 0.446100 8 Na pz
46 -0.432790 2 C pz 101 -0.431923 4 C s
100 0.366241 4 C pz 133 -0.365018 5 C pz
75 -0.338789 3 C pz 222 0.318628 8 Na px
Vector 44 Occ=0.000000D+00 E= 5.864860D-02
MO Center= -6.7D-01, -3.7D-02, 4.0D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.047794 2 C s 159 -9.990179 6 C s
264 -7.364904 11 H s 274 7.330449 12 H s
131 -7.055000 5 C px 73 6.560261 3 C px
103 -6.397037 4 C py 254 5.601341 10 H s
284 -5.461634 13 H s 44 4.967130 2 C px
Vector 45 Occ=0.000000D+00 E= 6.211987D-02
MO Center= 2.3D+00, 1.0D-01, -1.0D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.466098 1 C s 101 6.196511 4 C s
102 -5.433627 4 C px 244 4.279063 9 H s
15 4.237602 1 C px 130 -4.217412 5 C s
72 -4.160354 3 C s 284 -3.699248 13 H s
161 -3.627045 6 C py 159 -3.492691 6 C s
Vector 46 Occ=0.000000D+00 E= 7.944977D-02
MO Center= 3.9D+00, 2.6D-01, -1.7D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.807735 8 Na py 43 2.720130 2 C s
159 -2.514559 6 C s 72 -1.896475 3 C s
130 1.678979 5 C s 220 1.668596 8 Na py
73 1.494568 3 C px 227 1.392991 8 Na py
131 -1.364202 5 C px 74 -1.060323 3 C py
Vector 47 Occ=0.000000D+00 E= 8.124478D-02
MO Center= 3.3D+00, 1.9D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.262494 8 Na pz 221 -1.515608 8 Na pz
228 -1.193035 8 Na pz 222 1.141997 8 Na px
14 0.710716 1 C s 104 -0.639194 4 C pz
226 -0.599888 8 Na px 254 -0.564233 10 H s
284 -0.566872 13 H s 219 -0.531539 8 Na px
Vector 48 Occ=0.000000D+00 E= 8.181358D-02
MO Center= 1.8D-01, -2.8D-03, 1.5D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.584246 1 C s 254 -5.509707 10 H s
284 -5.530943 13 H s 244 5.304081 9 H s
72 -4.948410 3 C s 130 -4.967050 5 C s
274 4.649221 12 H s 264 4.615996 11 H s
161 -4.379495 6 C py 45 4.347883 2 C py
Vector 49 Occ=0.000000D+00 E= 9.336141D-02
MO Center= 5.4D-01, 3.5D-02, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.146036 1 C s 102 -7.298153 4 C px
130 -5.959197 5 C s 72 -5.718948 3 C s
131 3.349287 5 C px 104 3.288051 4 C pz
73 3.086704 3 C px 43 -2.901928 2 C s
159 -2.833746 6 C s 208 2.496159 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.666748D-02
MO Center= -1.3D+00, -5.6D-02, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.358629 4 C s 14 1.558484 1 C s
17 -1.102938 1 C pz 43 -0.881380 2 C s
159 -0.762316 6 C s 244 0.650846 9 H s
254 -0.606670 10 H s 284 -0.602269 13 H s
72 -0.521168 3 C s 15 0.514908 1 C px
Vector 51 Occ=0.000000D+00 E= 1.053045D-01
MO Center= 3.1D+00, 1.7D-01, -1.4D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.678305 1 C s 101 13.375360 4 C s
43 -7.265541 2 C s 159 -6.977187 6 C s
102 -6.852603 4 C px 72 -5.743871 3 C s
130 -5.673871 5 C s 209 3.969103 8 Na s
15 3.630927 1 C px 161 -3.166298 6 C py
Vector 52 Occ=0.000000D+00 E= 1.110571D-01
MO Center= -3.8D-01, -2.5D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.951644 3 C pz 133 0.924683 5 C pz
43 0.884063 2 C s 159 -0.862906 6 C s
162 0.446747 6 C pz 46 -0.420488 2 C pz
103 -0.326498 4 C py 16 -0.300826 1 C py
239 -0.296234 8 Na dyz 132 0.283186 5 C py
Vector 53 Occ=0.000000D+00 E= 1.216485D-01
MO Center= 1.3D-01, 1.0D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.704332 1 C s 101 1.790363 4 C s
102 -1.692323 4 C px 130 -1.461502 5 C s
72 -1.383490 3 C s 133 -1.262420 5 C pz
75 -1.206265 3 C pz 46 1.131632 2 C pz
162 1.100722 6 C pz 43 -0.882771 2 C s
Vector 54 Occ=0.000000D+00 E= 1.306215D-01
MO Center= -7.9D-01, -7.4D-02, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.582191 2 C px 160 -3.419616 6 C px
103 -3.119776 4 C py 130 3.008733 5 C s
43 2.818468 2 C s 72 -2.643426 3 C s
159 -1.896577 6 C s 254 1.653386 10 H s
284 -1.487819 13 H s 46 -1.471137 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.364440D-01
MO Center= -7.5D-01, -1.3D-02, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.869855 4 C s 43 -19.733933 2 C s
159 -19.724240 6 C s 15 8.242969 1 C px
132 -7.539275 5 C py 244 7.230948 9 H s
14 7.165861 1 C s 74 7.012673 3 C py
73 -6.529383 3 C px 131 -5.735117 5 C px
Vector 56 Occ=0.000000D+00 E= 1.465732D-01
MO Center= -4.2D-01, -1.1D-01, 2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.494096 1 C s 101 28.865761 4 C s
72 -20.082893 3 C s 130 -19.153935 5 C s
102 -13.435026 4 C px 159 -13.230457 6 C s
15 12.703934 1 C px 43 -12.712740 2 C s
161 -11.012371 6 C py 45 10.699434 2 C py
Vector 57 Occ=0.000000D+00 E= 1.469451D-01
MO Center= 4.6D-01, 4.9D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.713271 5 C s 46 -2.373369 2 C pz
162 2.342735 6 C pz 16 1.848409 1 C py
14 -1.638682 1 C s 159 1.508475 6 C s
72 -1.404590 3 C s 75 1.292337 3 C pz
74 -1.155976 3 C py 133 -1.027107 5 C pz
Vector 58 Occ=0.000000D+00 E= 1.479495D-01
MO Center= -1.4D+00, 2.0D-01, 6.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 8.798759 2 C px 16 8.732866 1 C py
160 -8.532998 6 C px 130 8.083356 5 C s
72 -8.004531 3 C s 254 7.449699 10 H s
284 -6.850400 13 H s 43 -4.733520 2 C s
132 -4.707613 5 C py 274 -4.547487 12 H s
Vector 59 Occ=0.000000D+00 E= 1.485972D-01
MO Center= -2.1D+00, -2.8D-01, 9.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.938650 1 C px 244 7.899465 9 H s
159 -6.136995 6 C s 43 -5.783697 2 C s
130 -5.411419 5 C s 101 5.050026 4 C s
14 4.626641 1 C s 74 4.143129 3 C py
72 -3.999365 3 C s 17 -3.741628 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575530D-01
MO Center= -3.2D-01, 1.0D-01, 2.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.099395 2 C s 159 -46.310290 6 C s
73 25.246565 3 C px 131 -25.264128 5 C px
103 -21.266289 4 C py 130 19.241979 5 C s
72 -19.056194 3 C s 44 16.626182 2 C px
160 -16.426126 6 C px 264 -11.297177 11 H s
Vector 61 Occ=0.000000D+00 E= 1.601246D-01
MO Center= 1.4D-02, -8.7D-02, 8.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.437714 1 C s 15 8.960677 1 C px
101 7.336053 4 C s 274 -6.589716 12 H s
131 6.179450 5 C px 264 -6.104703 11 H s
244 4.992282 9 H s 73 4.430567 3 C px
74 4.060261 3 C py 102 -3.777562 4 C px
Vector 62 Occ=0.000000D+00 E= 1.604051D-01
MO Center= -5.0D-01, -5.9D-02, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.735263 1 C s 131 4.342462 5 C px
17 -4.247350 1 C pz 101 4.003039 4 C s
15 3.830571 1 C px 274 -3.776468 12 H s
102 -3.542265 4 C px 264 -3.426859 11 H s
73 3.150496 3 C px 244 2.896913 9 H s
Vector 63 Occ=0.000000D+00 E= 1.686025D-01
MO Center= -6.8D-01, -3.8D-02, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.309420 2 C s 74 -3.151579 3 C py
159 -3.116103 6 C s 132 -3.003689 5 C py
103 2.724259 4 C py 68 -2.050723 3 C s
126 2.037921 5 C s 131 2.016818 5 C px
39 -1.531989 2 C s 155 1.527266 6 C s
Vector 64 Occ=0.000000D+00 E= 1.702993D-01
MO Center= -5.3D-01, -5.4D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.876139 4 C pz 133 -4.781559 5 C pz
75 -4.721407 3 C pz 162 4.192374 6 C pz
46 4.107606 2 C pz 17 -4.037143 1 C pz
102 2.850790 4 C px 131 -2.341142 5 C px
73 -2.293514 3 C px 15 -2.132697 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836750D-01
MO Center= -5.3D-01, -1.6D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.199676 5 C py 74 9.901977 3 C py
161 -9.888450 6 C py 45 -8.732857 2 C py
103 -8.280525 4 C py 274 7.455411 12 H s
264 -7.126524 11 H s 43 5.322847 2 C s
284 -5.260908 13 H s 254 4.918295 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871352D-01
MO Center= -3.5D-01, 1.1D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.577627 1 C s 101 -14.992875 4 C s
72 -11.378603 3 C s 130 -11.326630 5 C s
45 9.707807 2 C py 43 8.337597 2 C s
161 -8.335504 6 C py 74 -8.119192 3 C py
132 7.598046 5 C py 159 7.480062 6 C s
Vector 67 Occ=0.000000D+00 E= 1.924034D-01
MO Center= 1.5D+00, 9.2D-02, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -2.485006 6 C px 44 2.471091 2 C px
75 -2.392840 3 C pz 133 2.320736 5 C pz
72 -2.238766 3 C s 130 2.241624 5 C s
16 2.207662 1 C py 239 1.260455 8 Na dyz
103 -1.145945 4 C py 46 0.856544 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.962256D-01
MO Center= -1.7D+00, -9.9D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.085711 4 C s 14 -14.619975 1 C s
44 -11.605467 2 C px 160 -11.315559 6 C px
15 8.912111 1 C px 43 -8.410647 2 C s
244 8.171654 9 H s 254 -8.026149 10 H s
284 -8.058382 13 H s 159 -7.868452 6 C s
Vector 69 Occ=0.000000D+00 E= 2.194761D-01
MO Center= -1.3D-01, 8.0D-03, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.574829 1 C s 72 -29.826049 3 C s
130 -29.128920 5 C s 45 12.213298 2 C py
161 -11.161189 6 C py 160 10.651764 6 C px
15 10.011538 1 C px 44 9.703078 2 C px
73 8.118683 3 C px 131 7.431755 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264472D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -75.239021 6 C s 43 74.143059 2 C s
16 -32.597825 1 C py 103 -22.951718 4 C py
45 -15.833296 2 C py 161 -14.388189 6 C py
72 13.149610 3 C s 131 -12.490966 5 C px
130 -12.116855 5 C s 73 11.488940 3 C px
Vector 71 Occ=0.000000D+00 E= 2.321386D-01
MO Center= -4.7D-01, -1.7D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -3.596731 2 C pz 162 -3.593105 6 C pz
17 3.460039 1 C pz 75 2.864001 3 C pz
133 2.818465 5 C pz 14 2.197676 1 C s
15 2.045444 1 C px 101 2.009819 4 C s
104 -1.655220 4 C pz 44 -1.579661 2 C px
Vector 72 Occ=0.000000D+00 E= 2.415255D-01
MO Center= -7.0D-01, -7.8D-02, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 68.037451 5 C s 72 -60.378057 3 C s
16 48.194699 1 C py 160 -46.329858 6 C px
44 43.398518 2 C px 131 -36.566487 5 C px
73 35.526961 3 C px 43 31.306923 2 C s
103 -26.647199 4 C py 159 -26.362094 6 C s
Vector 73 Occ=0.000000D+00 E= 2.427192D-01
MO Center= 1.6D+00, 1.0D-01, -3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.533734 1 C s 101 45.676118 4 C s
72 -40.755809 3 C s 159 -30.773823 6 C s
130 -26.266493 5 C s 43 -23.590358 2 C s
102 -22.038917 4 C px 45 13.954600 2 C py
15 12.549399 1 C px 104 10.921964 4 C pz
Vector 74 Occ=0.000000D+00 E= 2.524009D-01
MO Center= 1.1D+00, 7.3D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 71.604329 4 C s 43 -36.274233 2 C s
159 -33.317627 6 C s 73 -18.539256 3 C px
131 -15.617058 5 C px 132 -13.716249 5 C py
44 -13.455026 2 C px 160 -12.914558 6 C px
74 12.423128 3 C py 14 -7.962092 1 C s
Vector 75 Occ=0.000000D+00 E= 2.560216D-01
MO Center= 1.3D+00, 6.5D-02, -9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.979048 4 C s 43 -26.600715 2 C s
159 -25.130372 6 C s 73 -10.229184 3 C px
131 -8.687399 5 C px 44 -8.577029 2 C px
132 -8.616050 5 C py 160 -8.506372 6 C px
74 7.933879 3 C py 75 7.325818 3 C pz
Vector 76 Occ=0.000000D+00 E= 2.623166D-01
MO Center= -1.3D-01, 4.4D-03, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.391217 1 C s 102 -5.500792 4 C px
101 5.323099 4 C s 264 -4.204007 11 H s
274 -4.120565 12 H s 74 3.248854 3 C py
130 3.220595 5 C s 132 -3.197202 5 C py
73 2.891563 3 C px 244 -2.900054 9 H s
Vector 77 Occ=0.000000D+00 E= 2.878441D-01
MO Center= 1.9D+00, 1.1D-01, -7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.337691 1 C s 101 30.339164 4 C s
130 -26.140374 5 C s 72 -22.995719 3 C s
102 -22.436029 4 C px 159 -16.728577 6 C s
43 -16.319572 2 C s 15 14.156993 1 C px
131 13.268198 5 C px 161 -11.291224 6 C py
Vector 78 Occ=0.000000D+00 E= 3.036163D-01
MO Center= -4.2D-01, -2.4D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 41.313343 1 C py 72 -40.396961 3 C s
130 39.830239 5 C s 160 -30.322235 6 C px
44 29.032821 2 C px 43 -23.278140 2 C s
159 23.340843 6 C s 45 15.176465 2 C py
132 -13.342279 5 C py 46 -12.648658 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.131674D-01
MO Center= -1.4D+00, -1.1D-01, 6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.141487 1 C s 101 -30.536888 4 C s
130 -23.029946 5 C s 72 -18.450029 3 C s
159 17.737812 6 C s 43 16.321216 2 C s
160 15.707522 6 C px 131 14.607881 5 C px
161 -14.423284 6 C py 45 14.195065 2 C py
Vector 80 Occ=0.000000D+00 E= 3.184967D-01
MO Center= 1.7D+00, 1.8D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.482847 3 C s 130 -52.973932 5 C s
16 -38.861254 1 C py 44 -35.470197 2 C px
160 35.424283 6 C px 73 -32.726087 3 C px
131 29.385244 5 C px 45 -20.719116 2 C py
43 -19.942607 2 C s 159 17.145243 6 C s
Vector 81 Occ=0.000000D+00 E= 3.244667D-01
MO Center= -1.5D+00, -5.6D-02, 7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.273867 4 C s 159 -17.863416 6 C s
43 -16.963609 2 C s 15 15.294090 1 C px
14 14.108068 1 C s 244 10.183167 9 H s
72 -9.265616 3 C s 97 -7.983662 4 C s
160 -7.490624 6 C px 44 -7.245119 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279887D-01
MO Center= -1.3D-01, -3.7D-02, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.716143 4 C s 132 -11.884849 5 C py
74 11.624807 3 C py 159 -11.237720 6 C s
43 -10.223711 2 C s 161 9.386916 6 C py
45 -8.586481 2 C py 130 7.802064 5 C s
264 -7.256944 11 H s 274 -6.930522 12 H s
Vector 83 Occ=0.000000D+00 E= 3.312728D-01
MO Center= -7.3D-01, -2.0D-02, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.312002 6 C s 43 -12.881566 2 C s
44 -11.732414 2 C px 160 11.217225 6 C px
161 11.044109 6 C py 45 10.283321 2 C py
103 10.015699 4 C py 254 -8.973072 10 H s
284 8.843352 13 H s 131 7.581832 5 C px
Vector 84 Occ=0.000000D+00 E= 3.409641D-01
MO Center= 2.0D+00, 9.3D-02, -9.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.800003 1 C s 101 6.672690 4 C s
43 -4.339041 2 C s 130 -3.799258 5 C s
15 3.289762 1 C px 189 2.692185 7 O px
191 2.638093 7 O pz 72 -2.610464 3 C s
102 -2.539321 4 C px 221 -2.018756 8 Na pz
Vector 85 Occ=0.000000D+00 E= 3.433156D-01
MO Center= 3.3D-01, -4.2D-02, -5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.731414 2 C s 159 -45.133851 6 C s
130 31.417983 5 C s 72 -31.082950 3 C s
73 30.070219 3 C px 131 -29.997446 5 C px
103 -27.221410 4 C py 44 24.561486 2 C px
160 -24.258190 6 C px 16 16.208883 1 C py
Vector 86 Occ=0.000000D+00 E= 3.587758D-01
MO Center= 2.3D+00, 1.5D-01, -7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.927593 1 C s 72 -16.382162 3 C s
130 -15.089951 5 C s 101 12.174837 4 C s
73 7.611599 3 C px 15 7.258075 1 C px
45 7.292586 2 C py 159 -6.950896 6 C s
97 6.837872 4 C s 161 -6.833969 6 C py
Vector 87 Occ=0.000000D+00 E= 3.731993D-01
MO Center= -5.9D-01, -4.1D-02, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.981229 1 C s 101 28.057969 4 C s
72 -24.368294 3 C s 130 -24.480252 5 C s
15 22.467214 1 C px 43 -12.738973 2 C s
159 -12.678325 6 C s 161 -12.408677 6 C py
45 12.169396 2 C py 244 10.852736 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859029D-01
MO Center= -9.2D-01, -5.0D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.234526 6 C s 43 22.102100 2 C s
103 -16.906594 4 C py 131 -16.956389 5 C px
73 15.928904 3 C px 72 -11.995949 3 C s
130 11.944495 5 C s 44 10.572613 2 C px
74 10.510850 3 C py 160 -10.056868 6 C px
Vector 89 Occ=0.000000D+00 E= 4.129828D-01
MO Center= 4.8D-01, 2.5D-02, -5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.485733 4 C s 14 12.490692 1 C s
188 -6.084936 7 O s 161 -5.200200 6 C py
45 5.162028 2 C py 43 -4.081037 2 C s
130 -4.089206 5 C s 72 -3.934235 3 C s
254 -3.776418 10 H s 159 -3.724912 6 C s
Vector 90 Occ=0.000000D+00 E= 4.143834D-01
MO Center= 2.5D+00, 1.4D-01, -1.2D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.621359 4 C s 43 -4.885361 2 C s
159 -4.573813 6 C s 208 -2.804375 8 Na s
102 -2.505519 4 C px 188 -2.353103 7 O s
97 2.070071 4 C s 73 -1.898233 3 C px
104 1.761160 4 C pz 191 -1.732968 7 O pz
Vector 91 Occ=0.000000D+00 E= 4.192790D-01
MO Center= -3.5D-01, -1.9D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.801414 2 C s 159 -10.348149 6 C s
161 -8.294402 6 C py 45 -7.965955 2 C py
68 -4.652458 3 C s 126 4.619800 5 C s
103 -4.327582 4 C py 284 -4.293530 13 H s
254 4.200692 10 H s 39 -2.971536 2 C s
Vector 92 Occ=0.000000D+00 E= 4.384282D-01
MO Center= 3.3D-01, 2.6D-02, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.527092 4 C s 14 19.102927 1 C s
43 -15.851193 2 C s 159 -14.621284 6 C s
102 -9.699238 4 C px 130 -9.482228 5 C s
188 -8.154289 7 O s 189 6.253515 7 O px
161 -6.003185 6 C py 72 -5.759368 3 C s
Vector 93 Occ=0.000000D+00 E= 4.476752D-01
MO Center= -2.1D-01, -2.4D-03, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.181454 1 C s 101 20.518078 4 C s
102 -9.935700 4 C px 72 -9.464261 3 C s
159 -9.362736 6 C s 15 8.973196 1 C px
43 -8.151412 2 C s 130 -6.893323 5 C s
45 6.785112 2 C py 161 -6.433754 6 C py
Vector 94 Occ=0.000000D+00 E= 4.536949D-01
MO Center= 1.8D+00, 7.2D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.502720 3 C s 130 -28.052832 5 C s
16 -19.876231 1 C py 160 18.496958 6 C px
73 -17.894503 3 C px 44 -17.587526 2 C px
131 17.500195 5 C px 159 12.638401 6 C s
43 -11.864851 2 C s 45 -11.049710 2 C py
Vector 95 Occ=0.000000D+00 E= 4.745704D-01
MO Center= 1.3D-01, 5.2D-03, 9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.890240 4 C s 14 25.777774 1 C s
102 -17.933460 4 C px 159 -14.859258 6 C s
43 -14.766305 2 C s 72 -10.034354 3 C s
130 -9.651484 5 C s 104 7.715388 4 C pz
161 -5.944753 6 C py 15 5.573321 1 C px
Vector 96 Occ=0.000000D+00 E= 4.876768D-01
MO Center= -6.6D-01, -3.5D-02, 3.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.368648 3 C s 130 -12.120989 5 C s
16 -9.288485 1 C py 160 6.934281 6 C px
44 -6.448992 2 C px 43 6.379139 2 C s
159 -6.364923 6 C s 45 -5.524372 2 C py
39 -5.135966 2 C s 155 5.105386 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124185D-01
MO Center= -1.1D+00, -4.7D-02, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.854709 1 C s 97 8.925277 4 C s
188 -6.174631 7 O s 72 -5.742147 3 C s
130 -5.468198 5 C s 10 -5.161712 1 C s
243 -3.984264 9 H s 244 -3.855494 9 H s
45 3.166710 2 C py 126 3.048402 5 C s
center of mass
--------------
x = 0.59389120 y = 0.03282305 z = -0.10784979
moments of inertia (a.u.)
------------------
628.820648710585 -65.985292891981 695.729884980106
-65.985292891981 1864.686413164728 38.198164123209
695.729884980106 38.198164123209 1868.459790560311
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.759938 -10.658028 -10.658028 25.075993
1 0 1 0 0.221663 -0.596230 -0.596230 1.414123
1 0 0 1 -1.806656 -0.040591 -0.040591 -1.725473
2 2 0 0 -6.276341 -407.125936 -407.125936 807.975531
2 1 1 0 1.602464 -15.661937 -15.661937 32.926339
2 1 0 1 -14.036782 171.658473 171.658473 -357.353728
2 0 2 0 -33.914350 -112.248866 -112.248866 190.583381
2 0 1 1 -0.817104 9.440557 9.440557 -19.698218
2 0 0 2 -31.270619 -95.587914 -95.587914 159.905210
Line search:
step= 1.00 grad=-4.0D-05 hess= 1.1D-05 energy= -469.303205 mode=downhill
new step= 1.82 predicted energy= -469.303212
--------
Step 32
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.15819144 -0.10815625 1.03093819
2 C 6.0000 -1.56590611 1.11943229 0.74162709
3 C 6.0000 -0.29400930 1.18695234 0.19054834
4 C 6.0000 0.44821327 0.01984313 -0.10251403
5 C 6.0000 -0.17127610 -1.21391587 0.20086079
6 C 6.0000 -1.44386081 -1.27085788 0.75217257
7 O 8.0000 1.65325179 0.07890026 -0.61883100
8 Na 11.0000 3.44188486 0.18468765 -1.45780409
9 H 1.0000 -3.15169947 -0.15758104 1.45337549
10 H 1.0000 -2.10260020 2.03708674 0.95021137
11 H 1.0000 0.15940290 2.14717382 -0.02384576
12 H 1.0000 0.37955453 -2.12397970 -0.00410092
13 H 1.0000 -1.88493958 -2.23655067 0.97026079
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 335.0125258820
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
25.2775095139 1.3770470724 -1.4339133172
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67357E-07
Largest S eigenvalue : 6.29074E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.67D-07 6.29D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 31739.4
Time prior to 1st pass: 31739.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3030755321 -8.04D+02 3.64D-04 8.08D-04 31803.8
d= 0,ls=0.0,diis 2 -469.3032088567 -1.33D-04 3.10D-05 1.12D-05 31868.0
d= 0,ls=0.0,diis 3 -469.3032095179 -6.61D-07 1.24D-05 1.70D-05 31932.2
d= 0,ls=0.0,diis 4 -469.3032112408 -1.72D-06 4.24D-06 1.99D-06 31996.5
d= 0,ls=0.0,diis 5 -469.3032114518 -2.11D-07 1.56D-06 1.56D-07 32060.8
Total DFT energy = -469.303211451806
One electron energy = -1310.762250079399
Coulomb energy = 564.072849642710
Exchange-Corr. energy = -57.626336897108
Nuclear repulsion energy = 335.012525881991
Numeric. integr. density = 60.000005818041
Total iterative time = 321.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246318D+00
MO Center= 3.5D+00, 1.9D-01, -1.5D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658512 8 Na s 207 0.455472 8 Na s
205 -0.276324 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183201D+00
MO Center= 3.4D+00, 1.8D-01, -1.5D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.577949 8 Na pz 212 0.431353 8 Na pz
213 0.261977 8 Na px 210 0.195483 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183086D+00
MO Center= 3.4D+00, 1.8D-01, -1.5D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633657 8 Na py 211 0.473061 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181295D+00
MO Center= 3.4D+00, 1.8D-01, -1.5D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.572777 8 Na px 210 0.429149 8 Na px
215 -0.260217 8 Na pz 212 -0.194989 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.369023D-01
MO Center= 1.3D+00, 6.1D-02, -4.6D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474361 7 O s 184 0.372978 7 O s
93 0.200206 4 C s 176 -0.163847 7 O s
Vector 14 Occ=2.000000D+00 E=-7.963707D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234826 2 C s 151 0.234754 6 C s
6 0.232856 1 C s 64 0.180318 3 C s
122 0.180080 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995687D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254542 2 C s 151 -0.254687 6 C s
64 0.247001 3 C s 122 -0.246634 5 C s
Vector 16 Occ=2.000000D+00 E=-6.745028D-01
MO Center= -8.4D-01, -4.4D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289429 1 C s 93 -0.227644 4 C s
64 -0.190944 3 C s 122 -0.191616 5 C s
180 0.164254 7 O s
Vector 17 Occ=2.000000D+00 E=-5.607224D-01
MO Center= -7.7D-01, -3.8D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207392 2 C s 151 -0.206752 6 C s
64 -0.203571 3 C s 122 0.203353 5 C s
Vector 18 Occ=2.000000D+00 E=-5.404509D-01
MO Center= -8.1D-01, -4.3D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240592 4 C s 6 0.218876 1 C s
Vector 19 Occ=2.000000D+00 E=-4.666683D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147216 1 C px 242 -0.133410 9 H s
Vector 20 Occ=2.000000D+00 E=-4.161369D-01
MO Center= -3.0D-01, -1.4D-02, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.172351 7 O px 93 0.159425 4 C s
Vector 21 Occ=2.000000D+00 E=-4.144774D-01
MO Center= -7.1D-01, -3.8D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185374 4 C py 8 0.168724 1 C py
152 0.155338 6 C px
Vector 22 Occ=2.000000D+00 E=-3.799723D-01
MO Center= -1.1D-01, -6.7D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204747 7 O px 94 0.188171 4 C px
185 -0.185214 7 O px
Vector 23 Occ=2.000000D+00 E=-3.751251D-01
MO Center= -9.2D-01, -4.8D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154121 6 C py
Vector 24 Occ=2.000000D+00 E=-3.457483D-01
MO Center= 1.6D-01, 6.0D-03, 2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199045 4 C pz 183 0.183818 7 O pz
187 0.169387 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.186108D-01
MO Center= -1.2D+00, -6.3D-02, 6.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167968 1 C px 152 -0.152305 6 C px
Vector 26 Occ=2.000000D+00 E=-3.068987D-01
MO Center= -7.0D-01, -3.7D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181056 1 C py 37 -0.153821 2 C py
153 -0.150133 6 C py
Vector 27 Occ=2.000000D+00 E=-2.786258D-01
MO Center= -3.9D-01, -2.1D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225894 7 O pz 187 0.216478 7 O pz
9 -0.174566 1 C pz 179 0.156431 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.143412D-01
MO Center= 1.3D+00, 6.0D-02, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386314 7 O py 182 0.374981 7 O py
99 -0.271864 4 C py 178 0.263022 7 O py
190 0.157442 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104531D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185980 2 C pz 154 -0.186006 6 C pz
67 0.180454 3 C pz 125 -0.180239 5 C pz
42 0.156959 2 C pz 158 -0.156979 6 C pz
71 0.154235 3 C pz 129 -0.154124 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.601590D-01
MO Center= -1.6D-01, -1.1D-02, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.225848 7 O pz 183 0.219095 7 O pz
9 0.186450 1 C pz 13 0.181055 1 C pz
179 0.152146 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.653541D-02
MO Center= 4.3D+00, 2.4D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.090731 8 Na s 209 0.381386 8 Na s
207 -0.208582 8 Na s 97 -0.173589 4 C s
189 -0.172940 7 O px
Vector 32 Occ=0.000000D+00 E=-8.837478D-03
MO Center= 3.9D+00, 2.2D-01, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.255206 2 C s 159 -1.254441 6 C s
264 -0.836022 11 H s 274 0.839223 12 H s
74 0.780615 3 C py 132 0.762551 5 C py
130 -0.741989 5 C s 72 0.728201 3 C s
16 -0.696798 1 C py 45 -0.694382 2 C py
Vector 33 Occ=0.000000D+00 E=-8.177118D-03
MO Center= 3.7D+00, 2.0D-01, -1.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.385150 8 Na pz 221 0.349276 8 Na pz
228 0.317263 8 Na pz 104 -0.273286 4 C pz
102 -0.205581 4 C px 222 0.178064 8 Na px
14 0.153922 1 C s
Vector 34 Occ=0.000000D+00 E=-1.051391D-03
MO Center= 7.1D+00, 3.9D-01, -3.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.021970 1 C s 102 -1.235031 4 C px
101 1.016312 4 C s 209 0.987503 8 Na s
225 -0.962507 8 Na s 226 -0.821518 8 Na px
130 -0.814545 5 C s 72 -0.786537 3 C s
208 0.647455 8 Na s 161 -0.641454 6 C py
Vector 35 Occ=0.000000D+00 E= 6.301483D-03
MO Center= 6.6D-01, 2.4D-02, -1.9D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.889444 1 C s 225 1.130291 8 Na s
102 -1.108380 4 C px 101 1.061649 4 C s
72 -1.026339 3 C s 130 -1.025597 5 C s
43 -0.923463 2 C s 159 -0.885764 6 C s
15 0.742720 1 C px 226 -0.543203 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.831830D-02
MO Center= 3.3D+00, 1.8D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.676258 8 Na py 72 -1.462533 3 C s
130 1.469128 5 C s 223 -1.435684 8 Na py
159 -1.115398 6 C s 43 1.071490 2 C s
73 1.054739 3 C px 131 -1.033780 5 C px
160 -0.932856 6 C px 44 0.880897 2 C px
Vector 37 Occ=0.000000D+00 E= 1.923163D-02
MO Center= 3.5D+00, 1.9D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.531312 8 Na pz 224 -1.190265 8 Na pz
226 0.725983 8 Na px 222 -0.579966 8 Na px
104 0.235032 4 C pz 14 -0.218814 1 C s
102 0.192259 4 C px 101 -0.182875 4 C s
Vector 38 Occ=0.000000D+00 E= 2.375736D-02
MO Center= 9.4D-01, 4.7D-02, -3.6D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.347171 1 C s 102 -2.035951 4 C px
222 -1.709140 8 Na px 244 -1.460382 9 H s
72 -1.387958 3 C s 130 -1.364450 5 C s
45 1.199772 2 C py 161 -1.172535 6 C py
209 1.117669 8 Na s 284 -1.056971 13 H s
Vector 39 Occ=0.000000D+00 E= 3.072068D-02
MO Center= -8.2D-01, -4.1D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.588500 3 C pz 133 0.585710 5 C pz
46 0.558693 2 C pz 162 -0.554123 6 C pz
44 0.268065 2 C px 160 -0.265229 6 C px
42 0.261060 2 C pz 158 -0.260184 6 C pz
71 -0.257795 3 C pz 129 0.258305 5 C pz
Vector 40 Occ=0.000000D+00 E= 3.524467D-02
MO Center= -2.7D-01, 5.4D-02, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.929870 2 C s 159 -3.882806 6 C s
264 -3.300726 11 H s 274 3.268265 12 H s
254 -3.146486 10 H s 284 3.029765 13 H s
16 -2.680611 1 C py 130 -2.530041 5 C s
72 2.489944 3 C s 44 -2.451501 2 C px
Vector 41 Occ=0.000000D+00 E= 3.670999D-02
MO Center= 1.2D+00, 2.3D-02, -4.8D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.191572 1 C s 244 -3.063247 9 H s
284 -2.231557 13 H s 254 -2.074657 10 H s
159 2.004773 6 C s 43 1.778025 2 C s
222 1.736846 8 Na px 226 -1.720010 8 Na px
161 -1.605175 6 C py 45 1.557916 2 C py
Vector 42 Occ=0.000000D+00 E= 4.772609D-02
MO Center= -3.1D-01, -2.5D-02, 2.6D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.622216 4 C s 14 8.426794 1 C s
15 6.292995 1 C px 43 -5.622653 2 C s
159 -5.564672 6 C s 264 -5.407353 11 H s
274 -5.369179 12 H s 244 5.232214 9 H s
74 4.268066 3 C py 132 -4.072473 5 C py
Vector 43 Occ=0.000000D+00 E= 5.156347D-02
MO Center= -6.1D-01, -3.2D-02, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.829605 1 C pz 104 0.503794 4 C pz
224 0.477739 8 Na pz 162 -0.432361 6 C pz
46 -0.417211 2 C pz 100 0.364074 4 C pz
133 -0.333102 5 C pz 75 -0.311348 3 C pz
13 0.302308 1 C pz 101 -0.283808 4 C s
Vector 44 Occ=0.000000D+00 E= 5.866002D-02
MO Center= -6.7D-01, -3.6D-02, 4.0D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.054404 2 C s 159 -10.040146 6 C s
264 -7.361937 11 H s 274 7.339036 12 H s
131 -7.039763 5 C px 73 6.545620 3 C px
103 -6.392726 4 C py 254 5.581026 10 H s
284 -5.487079 13 H s 44 4.956417 2 C px
Vector 45 Occ=0.000000D+00 E= 6.210956D-02
MO Center= 2.3D+00, 1.1D-01, -9.8D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.536038 1 C s 101 6.249158 4 C s
102 -5.482977 4 C px 244 4.283736 9 H s
15 4.247620 1 C px 130 -4.237065 5 C s
72 -4.191294 3 C s 284 -3.667082 13 H s
161 -3.594750 6 C py 254 -3.535925 10 H s
Vector 46 Occ=0.000000D+00 E= 7.947455D-02
MO Center= 3.9D+00, 2.4D-01, -1.7D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.809928 8 Na py 43 2.684141 2 C s
159 -2.550100 6 C s 72 -1.864594 3 C s
130 1.726616 5 C s 220 1.669417 8 Na py
73 1.481040 3 C px 227 1.393930 8 Na py
131 -1.359449 5 C px 74 -1.018109 3 C py
Vector 47 Occ=0.000000D+00 E= 8.127077D-02
MO Center= 3.5D+00, 1.9D-01, -1.5D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.309675 8 Na pz 221 -1.483063 8 Na pz
228 -1.215447 8 Na pz 222 1.078235 8 Na px
104 -0.623399 4 C pz 219 -0.616076 8 Na px
226 -0.565932 8 Na px 191 0.286078 7 O pz
189 0.221956 7 O px 102 -0.213089 4 C px
Vector 48 Occ=0.000000D+00 E= 8.186089D-02
MO Center= 9.1D-02, -2.6D-03, 7.7D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.684425 1 C s 254 -5.559910 10 H s
284 -5.569940 13 H s 244 5.342958 9 H s
72 -5.015097 3 C s 130 -5.002145 5 C s
264 4.653151 11 H s 274 4.667791 12 H s
45 4.404514 2 C py 161 -4.413374 6 C py
Vector 49 Occ=0.000000D+00 E= 9.345238D-02
MO Center= 4.1D-01, 2.5D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.851278 1 C s 102 -7.268887 4 C px
130 -5.810454 5 C s 72 -5.617538 3 C s
131 3.355530 5 C px 104 3.214136 4 C pz
73 3.153992 3 C px 43 -2.784940 2 C s
159 -2.738910 6 C s 208 2.541797 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.659766D-02
MO Center= -1.2D+00, -5.4D-02, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.549678 4 C s 14 1.274208 1 C s
17 -1.025187 1 C pz 43 -0.716830 2 C s
159 -0.604059 6 C s 130 -0.502535 5 C s
72 -0.483821 3 C s 224 0.469530 8 Na pz
133 -0.460846 5 C pz 75 -0.441434 3 C pz
Vector 51 Occ=0.000000D+00 E= 1.052926D-01
MO Center= 3.1D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.849782 1 C s 101 13.518430 4 C s
43 -7.291160 2 C s 159 -7.101131 6 C s
102 -6.894439 4 C px 72 -5.781130 3 C s
130 -5.753385 5 C s 209 3.968609 8 Na s
15 3.656810 1 C px 161 -3.202764 6 C py
Vector 52 Occ=0.000000D+00 E= 1.110969D-01
MO Center= -3.8D-01, -2.2D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.949184 3 C pz 133 -0.933067 5 C pz
43 -0.673969 2 C s 159 0.639115 6 C s
162 -0.489963 6 C pz 46 0.474695 2 C pz
239 0.302871 8 Na dyz 103 0.277481 4 C py
71 -0.242949 3 C pz 129 0.242086 5 C pz
Vector 53 Occ=0.000000D+00 E= 1.217433D-01
MO Center= 1.2D-01, 7.4D-03, 6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.401709 1 C s 46 1.138868 2 C pz
133 -1.117764 5 C pz 162 1.113622 6 C pz
75 -1.073820 3 C pz 102 -0.847569 4 C px
160 0.607926 6 C px 224 0.596223 8 Na pz
130 -0.561306 5 C s 191 0.550041 7 O pz
Vector 54 Occ=0.000000D+00 E= 1.306323D-01
MO Center= -7.9D-01, -6.6D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.556333 2 C px 160 -3.456602 6 C px
103 -3.129671 4 C py 130 3.029308 5 C s
43 2.733526 2 C s 72 -2.734404 3 C s
159 -2.055001 6 C s 254 1.632101 10 H s
46 -1.519145 2 C pz 284 -1.517143 13 H s
Vector 55 Occ=0.000000D+00 E= 1.364250D-01
MO Center= -7.4D-01, -2.0D-02, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.834817 4 C s 43 -19.758379 2 C s
159 -19.706509 6 C s 15 8.167135 1 C px
132 -7.542896 5 C py 244 7.212485 9 H s
14 7.027353 1 C s 74 6.986010 3 C py
73 -6.536322 3 C px 131 -5.755442 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464906D-01
MO Center= -4.1D-01, -4.8D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.892598 1 C s 101 29.259422 4 C s
72 -20.029641 3 C s 130 -19.588924 5 C s
102 -13.572599 4 C px 159 -13.501107 6 C s
43 -13.046607 2 C s 15 12.937049 1 C px
161 -10.946862 6 C py 45 10.815252 2 C py
Vector 57 Occ=0.000000D+00 E= 1.469846D-01
MO Center= 4.9D-01, 3.5D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.993684 2 C pz 162 -1.953197 6 C pz
75 -1.365951 3 C pz 133 1.238086 5 C pz
130 -0.987717 5 C s 239 -0.884318 8 Na dyz
16 -0.845545 1 C py 159 -0.844879 6 C s
72 0.709409 3 C s 43 0.662423 2 C s
Vector 58 Occ=0.000000D+00 E= 1.479335D-01
MO Center= -1.4D+00, 5.5D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.914028 1 C py 44 8.937196 2 C px
160 -8.629399 6 C px 130 8.339145 5 C s
72 -8.285112 3 C s 254 7.331490 10 H s
284 -7.060763 13 H s 132 -4.713446 5 C py
43 -4.601819 2 C s 274 -4.563419 12 H s
Vector 59 Occ=0.000000D+00 E= 1.485386D-01
MO Center= -2.1D+00, -1.9D-01, 1.0D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.663198 1 C px 244 7.794185 9 H s
43 -5.762928 2 C s 159 -5.738643 6 C s
130 -4.732364 5 C s 101 4.530259 4 C s
72 -3.990677 3 C s 74 3.862572 3 C py
14 3.745098 1 C s 17 -3.710204 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575420D-01
MO Center= -3.2D-01, 4.9D-02, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.260120 2 C s 159 -46.401419 6 C s
131 -25.268182 5 C px 73 25.065200 3 C px
103 -21.180906 4 C py 130 19.390726 5 C s
72 -19.217296 3 C s 44 16.593816 2 C px
160 -16.320358 6 C px 264 -11.196948 11 H s
Vector 61 Occ=0.000000D+00 E= 1.602064D-01
MO Center= 5.7D-02, -4.4D-02, 5.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.714476 1 C s 15 9.236126 1 C px
101 7.654298 4 C s 274 -6.706544 12 H s
264 -6.477973 11 H s 131 6.120527 5 C px
244 5.226266 9 H s 73 5.014849 3 C px
74 4.242766 3 C py 102 -4.066218 4 C px
Vector 62 Occ=0.000000D+00 E= 1.603306D-01
MO Center= -5.6D-01, -4.9D-02, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.081959 1 C s 17 -4.078383 1 C pz
131 3.743949 5 C px 101 3.438931 4 C s
274 -3.253481 12 H s 102 -3.211538 4 C px
15 3.151844 1 C px 264 -3.021436 11 H s
73 2.931268 3 C px 244 2.507552 9 H s
Vector 63 Occ=0.000000D+00 E= 1.686398D-01
MO Center= -6.9D-01, -3.7D-02, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.158037 2 C s 74 -3.161565 3 C py
159 -3.046017 6 C s 132 -3.003532 5 C py
103 2.783568 4 C py 131 2.063540 5 C px
68 -2.045928 3 C s 126 2.040654 5 C s
73 -1.579267 3 C px 39 -1.535165 2 C s
Vector 64 Occ=0.000000D+00 E= 1.703784D-01
MO Center= -5.4D-01, -4.7D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.900841 4 C pz 133 -4.811865 5 C pz
75 -4.759566 3 C pz 162 4.229321 6 C pz
46 4.170010 2 C pz 17 -4.084435 1 C pz
102 2.828287 4 C px 131 -2.281912 5 C px
73 -2.268205 3 C px 15 -2.036233 1 C px
Vector 65 Occ=0.000000D+00 E= 1.837002D-01
MO Center= -5.4D-01, -1.2D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.033121 3 C py 132 10.076530 5 C py
161 -9.731523 6 C py 45 -8.856325 2 C py
103 -8.323202 4 C py 274 7.407797 12 H s
264 -7.180889 11 H s 284 -5.211798 13 H s
43 5.180485 2 C s 254 4.984346 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871396D-01
MO Center= -3.4D-01, 7.0D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.620420 1 C s 101 -15.113903 4 C s
72 -11.364572 3 C s 130 -11.335712 5 C s
45 9.600207 2 C py 161 -8.440752 6 C py
43 8.268954 2 C s 74 -7.975665 3 C py
132 7.763889 5 C py 159 7.667264 6 C s
Vector 67 Occ=0.000000D+00 E= 1.924131D-01
MO Center= 1.5D+00, 8.8D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.069807 3 C pz 133 -2.016496 5 C pz
160 1.424913 6 C px 44 -1.396729 2 C px
46 -1.309639 2 C pz 239 -1.284679 8 Na dyz
162 1.263405 6 C pz 130 -0.935014 5 C s
72 0.910523 3 C s 16 -0.847273 1 C py
Vector 68 Occ=0.000000D+00 E= 1.962422D-01
MO Center= -1.7D+00, -9.5D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.071040 4 C s 14 -14.595031 1 C s
44 -11.560403 2 C px 160 -11.307508 6 C px
15 8.894055 1 C px 43 -8.345630 2 C s
244 8.192089 9 H s 254 -8.055014 10 H s
284 -8.068293 13 H s 159 -7.919789 6 C s
Vector 69 Occ=0.000000D+00 E= 2.195963D-01
MO Center= -1.6D-01, 1.1D-03, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.230415 1 C s 72 -29.963521 3 C s
130 -29.505812 5 C s 45 12.325929 2 C py
161 -11.257269 6 C py 160 10.681983 6 C px
15 10.094713 1 C px 44 9.679237 2 C px
73 8.090100 3 C px 131 7.451291 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264846D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -75.186433 6 C s 43 74.366449 2 C s
16 -32.661827 1 C py 103 -22.868283 4 C py
45 -15.786551 2 C py 161 -14.518991 6 C py
72 12.859675 3 C s 130 -12.254494 5 C s
131 -12.298164 5 C px 73 11.587859 3 C px
Vector 71 Occ=0.000000D+00 E= 2.322117D-01
MO Center= -4.8D-01, -2.0D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.611257 1 C pz 46 -3.585549 2 C pz
162 -3.552826 6 C pz 75 2.917067 3 C pz
133 2.892098 5 C pz 104 -1.901343 4 C pz
15 1.688280 1 C px 160 -1.647499 6 C px
44 -1.589093 2 C px 131 1.258764 5 C px
Vector 72 Occ=0.000000D+00 E= 2.414290D-01
MO Center= -7.2D-01, -6.1D-02, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -66.785976 5 C s 72 62.801445 3 C s
16 -48.373510 1 C py 160 46.087784 6 C px
44 -43.723285 2 C px 131 36.172199 5 C px
73 -35.971404 3 C px 43 -30.421263 2 C s
159 28.002138 6 C s 103 26.721478 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431117D-01
MO Center= 1.7D+00, 9.8D-02, -5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.783473 1 C s 101 44.401445 4 C s
72 -37.409023 3 C s 130 -29.967813 5 C s
159 -28.695661 6 C s 43 -24.740647 2 C s
102 -22.505195 4 C px 45 13.190414 2 C py
15 12.651305 1 C px 161 -11.316016 6 C py
Vector 74 Occ=0.000000D+00 E= 2.530542D-01
MO Center= 9.4D-01, 5.7D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 81.483535 4 C s 43 -41.256268 2 C s
159 -39.132553 6 C s 73 -19.554136 3 C px
131 -17.033708 5 C px 132 -15.370879 5 C py
44 -14.301768 2 C px 160 -14.253784 6 C px
74 13.800112 3 C py 46 7.135525 2 C pz
Vector 75 Occ=0.000000D+00 E= 2.554794D-01
MO Center= 1.5D+00, 7.6D-02, -9.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.374835 4 C s 43 -18.033319 2 C s
159 -17.208293 6 C s 73 -6.668142 3 C px
44 -6.350107 2 C px 75 6.274519 3 C pz
160 -6.212122 6 C px 133 6.145323 5 C pz
132 -5.941796 5 C py 131 -5.623793 5 C px
Vector 76 Occ=0.000000D+00 E= 2.621751D-01
MO Center= -1.9D-01, -4.0D-03, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.049687 1 C s 102 -5.221901 4 C px
264 -4.197154 11 H s 274 -4.136831 12 H s
101 3.814291 4 C s 130 3.190596 5 C s
74 3.064483 3 C py 73 2.999992 3 C px
132 -2.937770 5 C py 244 -2.919960 9 H s
Vector 77 Occ=0.000000D+00 E= 2.878268D-01
MO Center= 1.9D+00, 1.0D-01, -7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.692449 1 C s 101 29.878512 4 C s
130 -25.831899 5 C s 72 -23.578022 3 C s
102 -22.387437 4 C px 159 -16.487314 6 C s
43 -16.216968 2 C s 15 14.113288 1 C px
131 13.107873 5 C px 73 11.370829 3 C px
Vector 78 Occ=0.000000D+00 E= 3.037817D-01
MO Center= -4.3D-01, -2.3D-02, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 41.045370 1 C py 72 -40.038315 3 C s
130 39.615263 5 C s 160 -30.045205 6 C px
44 28.755391 2 C px 159 23.375427 6 C s
43 -23.230686 2 C s 45 14.974035 2 C py
132 -13.231746 5 C py 46 -12.817354 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.131491D-01
MO Center= -1.4D+00, -9.4D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.134442 1 C s 101 -30.711354 4 C s
130 -22.036604 5 C s 72 -19.293754 3 C s
159 17.450279 6 C s 43 16.760534 2 C s
160 15.088872 6 C px 45 14.493334 2 C py
131 14.079379 5 C px 161 -14.043792 6 C py
Vector 80 Occ=0.000000D+00 E= 3.187272D-01
MO Center= 1.8D+00, 1.5D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.446797 3 C s 130 -54.006984 5 C s
16 -39.212547 1 C py 160 35.940669 6 C px
44 -35.198128 2 C px 73 -32.132740 3 C px
131 29.626863 5 C px 45 -20.453908 2 C py
43 -19.068803 2 C s 159 17.330740 6 C s
Vector 81 Occ=0.000000D+00 E= 3.247989D-01
MO Center= -1.6D+00, -6.2D-02, 7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.142631 4 C s 159 -17.606593 6 C s
43 -17.083359 2 C s 15 15.361064 1 C px
14 14.553182 1 C s 244 10.254744 9 H s
72 -9.171520 3 C s 97 -7.900465 4 C s
130 -7.552599 5 C s 44 -7.308893 2 C px
Vector 82 Occ=0.000000D+00 E= 3.280063D-01
MO Center= -1.4D-01, -5.3D-02, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.769530 4 C s 132 -12.076898 5 C py
74 11.833510 3 C py 43 -11.300648 2 C s
159 -11.194752 6 C s 161 9.293864 6 C py
45 -8.633103 2 C py 130 7.190733 5 C s
264 -7.212564 11 H s 274 -7.075833 12 H s
Vector 83 Occ=0.000000D+00 E= 3.313064D-01
MO Center= -7.5D-01, -4.2D-03, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.416989 6 C s 43 -13.540238 2 C s
44 -11.562184 2 C px 161 11.165881 6 C py
160 10.913721 6 C px 45 10.579671 2 C py
103 10.085402 4 C py 254 -9.050430 10 H s
284 8.829818 13 H s 131 7.487285 5 C px
Vector 84 Occ=0.000000D+00 E= 3.412384D-01
MO Center= 2.1D+00, 1.0D-01, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.291223 4 C s 14 3.933687 1 C s
191 2.947722 7 O pz 43 -2.126692 2 C s
189 2.100045 7 O px 159 -2.025659 6 C s
221 -2.018496 8 Na pz 15 1.775034 1 C px
72 -1.660222 3 C s 102 -1.618771 4 C px
Vector 85 Occ=0.000000D+00 E= 3.434417D-01
MO Center= 3.4D-01, -2.5D-02, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.722092 2 C s 159 -45.574772 6 C s
130 32.364878 5 C s 72 -31.904482 3 C s
73 30.196484 3 C px 131 -30.346369 5 C px
103 -27.238359 4 C py 44 24.786563 2 C px
160 -24.618303 6 C px 16 16.640890 1 C py
Vector 86 Occ=0.000000D+00 E= 3.587707D-01
MO Center= 2.3D+00, 1.4D-01, -8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.717164 1 C s 72 -16.532841 3 C s
130 -15.586887 5 C s 101 12.284088 4 C s
73 7.638590 3 C px 15 7.495949 1 C px
45 7.475745 2 C py 161 -7.036724 6 C py
97 6.926958 4 C s 131 6.827860 5 C px
Vector 87 Occ=0.000000D+00 E= 3.732792D-01
MO Center= -6.1D-01, -3.6D-02, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.336262 1 C s 101 27.864674 4 C s
72 -24.561597 3 C s 130 -24.544247 5 C s
15 22.456986 1 C px 159 -12.707392 6 C s
43 -12.573880 2 C s 161 -12.461144 6 C py
45 12.323914 2 C py 244 10.883474 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859882D-01
MO Center= -9.3D-01, -5.0D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.129411 2 C s 159 -22.236809 6 C s
103 -16.864751 4 C py 131 -16.910156 5 C px
73 15.842717 3 C px 72 -12.090354 3 C s
130 12.088055 5 C s 44 10.550436 2 C px
74 10.536939 3 C py 160 -10.044294 6 C px
Vector 89 Occ=0.000000D+00 E= 4.130534D-01
MO Center= 4.8D-01, 2.7D-02, -9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.421029 4 C s 14 12.191833 1 C s
188 -5.819840 7 O s 45 5.101708 2 C py
161 -5.115206 6 C py 130 -3.931891 5 C s
72 -3.861423 3 C s 254 -3.724487 10 H s
284 -3.621773 13 H s 10 3.536774 1 C s
Vector 90 Occ=0.000000D+00 E= 4.162924D-01
MO Center= 2.6D+00, 1.4D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.587987 4 C s 159 -2.552205 6 C s
43 -2.410445 2 C s 208 -1.552359 8 Na s
191 -1.474177 7 O pz 188 -1.417375 7 O s
104 1.209538 4 C pz 218 1.175076 8 Na pz
102 -1.144301 4 C px 97 1.129388 4 C s
Vector 91 Occ=0.000000D+00 E= 4.192964D-01
MO Center= -3.6D-01, -2.0D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.790842 2 C s 159 -10.420978 6 C s
161 -8.315971 6 C py 45 -8.045244 2 C py
68 -4.626994 3 C s 126 4.627208 5 C s
103 -4.340267 4 C py 284 -4.311402 13 H s
254 4.234098 10 H s 39 -2.973894 2 C s
Vector 92 Occ=0.000000D+00 E= 4.368059D-01
MO Center= 2.6D-01, 2.0D-02, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.131556 4 C s 14 19.260023 1 C s
43 -16.468866 2 C s 159 -15.687202 6 C s
102 -10.102116 4 C px 130 -8.808207 5 C s
188 -8.678218 7 O s 189 6.515356 7 O px
72 -6.428163 3 C s 208 -6.167957 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.475128D-01
MO Center= -2.2D-01, -9.4D-03, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.278737 1 C s 101 20.747563 4 C s
102 -10.001350 4 C px 159 -9.184043 6 C s
15 9.011433 1 C px 72 -8.803637 3 C s
43 -8.637062 2 C s 130 -7.632756 5 C s
161 -6.638330 6 C py 45 6.585700 2 C py
Vector 94 Occ=0.000000D+00 E= 4.537715D-01
MO Center= 1.8D+00, 8.4D-02, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.753867 3 C s 130 -28.365540 5 C s
16 -19.964642 1 C py 160 18.595648 6 C px
73 -18.019395 3 C px 44 -17.591566 2 C px
131 17.489288 5 C px 159 12.711132 6 C s
43 -12.188371 2 C s 45 -11.082289 2 C py
Vector 95 Occ=0.000000D+00 E= 4.747386D-01
MO Center= 8.1D-02, 2.7D-03, 8.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.995920 4 C s 14 25.751104 1 C s
102 -17.897770 4 C px 43 -14.900545 2 C s
159 -14.900310 6 C s 72 -9.891718 3 C s
130 -9.729313 5 C s 104 7.817077 4 C pz
161 -5.882741 6 C py 15 5.542940 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877321D-01
MO Center= -6.6D-01, -3.4D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.465793 3 C s 130 -12.311259 5 C s
16 -9.363800 1 C py 160 7.004241 6 C px
44 -6.503428 2 C px 159 -6.315718 6 C s
43 6.267192 2 C s 45 -5.540715 2 C py
39 -5.138860 2 C s 155 5.111875 6 C s
Vector 97 Occ=0.000000D+00 E= 5.122945D-01
MO Center= -1.1D+00, -5.0D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.737355 1 C s 97 8.896433 4 C s
188 -6.181478 7 O s 72 -5.614928 3 C s
130 -5.476882 5 C s 10 -5.096488 1 C s
243 -3.986471 9 H s 244 -3.855577 9 H s
45 3.138783 2 C py 126 3.135546 5 C s
center of mass
--------------
x = 0.59774027 y = 0.03210318 z = -0.10223748
moments of inertia (a.u.)
------------------
622.313714872257 -65.140766276201 691.054238762238
-65.140766276201 1866.358902234756 37.341431127822
691.054238762238 37.341431127822 1875.729124218543
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.792046 -10.742732 -10.742732 25.277510
1 0 1 0 0.212743 -0.582152 -0.582152 1.377047
1 0 0 1 -1.738228 -0.152157 -0.152157 -1.433913
2 2 0 0 -5.843169 -408.812991 -408.812991 811.782814
2 1 1 0 1.554352 -15.472786 -15.472786 32.499925
2 1 0 1 -13.717390 170.700118 170.700118 -355.117627
2 0 2 0 -33.927231 -112.132212 -112.132212 190.337192
2 0 1 1 -0.768828 9.256559 9.256559 -19.281947
2 0 0 2 -31.619211 -94.359723 -94.359723 157.100235
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.078390 -0.204386 1.948191 0.000277 -0.000280 0.000722
2 C -2.959133 2.115420 1.401472 0.000111 -0.000125 -0.000192
3 C -0.555597 2.243015 0.360084 -0.000353 -0.000973 0.000325
4 C 0.847000 0.037498 -0.193723 -0.000612 -0.000151 -0.000924
5 C -0.323665 -2.293968 0.379572 -0.000421 0.000941 0.000143
6 C -2.728501 -2.401573 1.421400 -0.000062 0.000819 -0.000191
7 O 3.124193 0.149100 -1.169421 0.001209 0.000019 -0.000086
8 Na 6.504219 0.349009 -2.754850 -0.000339 -0.000009 0.000126
9 H -5.955848 -0.297785 2.746481 0.000179 -0.000043 -0.000416
10 H -3.973338 3.849536 1.795639 0.000000 -0.000130 -0.000017
11 H 0.301228 4.057570 -0.045062 0.000005 0.000074 0.000204
12 H 0.717254 -4.013740 -0.007750 0.000205 -0.000036 0.000206
13 H -3.562019 -4.226468 1.833527 -0.000200 -0.000106 0.000101
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 165.06 |
----------------------------------------
| WALL | 0.15 | 165.45 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -469.30321145 -3.5D-05 0.00080 0.00020 0.03633 0.13939 32332.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39337 -0.00044
2 Stretch 1 6 1.39279 -0.00080
3 Stretch 1 9 1.08072 -0.00033
4 Stretch 2 3 1.38779 -0.00025
5 Stretch 2 10 1.08335 -0.00011
6 Stretch 3 4 1.41383 -0.00041
7 Stretch 3 11 1.08332 0.00003
8 Stretch 4 5 1.41349 -0.00056
9 Stretch 4 7 1.31232 0.00064
10 Stretch 4 8 3.29030 0.00014
11 Stretch 5 6 1.38804 -0.00003
12 Stretch 5 12 1.08335 0.00010
13 Stretch 6 13 1.08382 0.00020
14 Stretch 7 8 1.97845 -0.00050
15 Bend 1 2 3 120.99009 0.00003
16 Bend 1 2 10 119.71685 -0.00005
17 Bend 1 6 5 121.02876 0.00010
18 Bend 1 6 13 119.65755 -0.00013
19 Bend 2 1 6 118.41861 -0.00009
20 Bend 2 1 9 120.81216 0.00007
21 Bend 2 3 4 121.55240 0.00016
22 Bend 2 3 11 120.35122 -0.00014
23 Bend 3 2 10 119.29298 0.00002
24 Bend 3 4 5 116.48473 -0.00034
25 Bend 3 4 7 121.76650 0.00018
26 Bend 3 4 8 121.44421 0.00017
27 Bend 4 3 11 118.09597 -0.00003
28 Bend 4 5 6 121.52479 0.00014
29 Bend 4 5 12 118.02043 -0.00011
30 Bend 4 7 8 178.00640 -0.00008
31 Bend 4 8 7 0.79500 0.00004
32 Bend 5 4 7 121.74648 0.00016
33 Bend 5 4 8 122.06584 0.00017
34 Bend 5 6 13 119.31352 0.00003
35 Bend 6 1 9 120.76701 0.00002
36 Bend 6 5 12 120.45380 -0.00004
37 Bend 7 4 8 1.19860 0.00004
38 Torsion 1 2 3 4 0.19423 0.00005
39 Torsion 1 2 3 11 -179.57016 0.00008
40 Torsion 1 6 5 4 -0.17491 -0.00005
41 Torsion 1 6 5 12 179.45655 -0.00009
42 Torsion 2 1 6 5 0.07967 0.00003
43 Torsion 2 1 6 13 179.92917 -0.00000
44 Torsion 2 3 4 5 -0.27338 -0.00006
45 Torsion 2 3 4 7 -179.73241 0.00007
46 Torsion 2 3 4 8 178.91208 0.00002
47 Torsion 3 2 1 6 -0.08918 -0.00003
48 Torsion 3 2 1 9 -179.55060 0.00006
49 Torsion 3 4 5 6 0.26375 0.00006
50 Torsion 3 4 5 12 -179.37637 0.00011
51 Torsion 3 4 7 8 -74.75778 -0.00007
52 Torsion 3 4 8 7 105.95262 -0.00004
53 Torsion 4 3 2 10 -179.91188 0.00003
54 Torsion 4 5 6 13 179.97509 -0.00002
55 Torsion 5 4 3 11 179.49615 -0.00009
56 Torsion 5 4 7 8 105.81161 0.00007
57 Torsion 5 4 8 7 -74.90769 0.00004
58 Torsion 5 6 1 9 179.54134 -0.00006
59 Torsion 6 1 2 10 -179.98262 -0.00001
60 Torsion 6 5 4 7 179.72289 -0.00007
61 Torsion 6 5 4 8 -178.91622 -0.00003
62 Torsion 7 4 3 11 0.03712 0.00005
63 Torsion 7 4 5 12 0.08277 -0.00003
64 Torsion 8 4 3 11 -1.31839 -0.00000
65 Torsion 8 4 5 12 1.44366 0.00002
66 Torsion 9 1 2 10 0.55596 0.00008
67 Torsion 9 1 6 13 -0.60916 -0.00009
68 Torsion 10 2 3 11 0.32373 0.00006
69 Torsion 12 5 6 13 -0.39346 -0.00006
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70034E-07
Largest S eigenvalue : 6.28270E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.28D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 32254.2
Time prior to 1st pass: 32254.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3031963276 -8.04D+02 2.28D-04 1.87D-04 32318.3
d= 0,ls=0.0,diis 2 -469.3032238793 -2.76D-05 1.73D-05 4.50D-06 32382.3
d= 0,ls=0.0,diis 3 -469.3032236396 2.40D-07 6.77D-06 8.93D-06 32446.4
Total DFT energy = -469.303223639623
One electron energy = -1310.620484645460
Coulomb energy = 564.005946084405
Exchange-Corr. energy = -57.625472344015
Nuclear repulsion energy = 334.936787265446
Numeric. integr. density = 60.000005428753
Total iterative time = 192.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246451D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658517 8 Na s 207 0.455469 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183336D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.579224 8 Na pz 212 0.432298 8 Na pz
213 0.259101 8 Na px 210 0.193352 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183223D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633666 8 Na py 211 0.473069 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181401D+00
MO Center= 3.4D+00, 1.8D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.574085 8 Na px 210 0.430136 8 Na px
215 -0.257491 8 Na pz 212 -0.192940 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.366609D-01
MO Center= 1.3D+00, 6.2D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474288 7 O s 184 0.372732 7 O s
93 0.200444 4 C s 176 -0.163813 7 O s
Vector 14 Occ=2.000000D+00 E=-7.961332D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234708 2 C s 151 0.234812 6 C s
6 0.232637 1 C s 64 0.180175 3 C s
122 0.180222 5 C s
Vector 15 Occ=2.000000D+00 E=-6.996303D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254434 2 C s 151 -0.254557 6 C s
64 0.247130 3 C s 122 -0.246783 5 C s
Vector 16 Occ=2.000000D+00 E=-6.742301D-01
MO Center= -8.4D-01, -4.3D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289604 1 C s 93 -0.227420 4 C s
64 -0.191022 3 C s 122 -0.191455 5 C s
180 0.164379 7 O s
Vector 17 Occ=2.000000D+00 E=-5.607390D-01
MO Center= -7.7D-01, -3.9D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207406 2 C s 151 -0.207156 6 C s
64 -0.203367 3 C s 122 0.203362 5 C s
Vector 18 Occ=2.000000D+00 E=-5.403794D-01
MO Center= -8.2D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240622 4 C s 6 0.218886 1 C s
Vector 19 Occ=2.000000D+00 E=-4.665223D-01
MO Center= -1.0D+00, -5.2D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146872 1 C px 242 -0.133487 9 H s
Vector 20 Occ=2.000000D+00 E=-4.161762D-01
MO Center= -3.1D-01, -1.3D-02, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171240 7 O px 93 0.160019 4 C s
Vector 21 Occ=2.000000D+00 E=-4.143427D-01
MO Center= -7.1D-01, -3.9D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185369 4 C py 8 0.168944 1 C py
152 0.155220 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797156D-01
MO Center= -1.1D-01, -6.1D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205386 7 O px 94 0.187827 4 C px
185 -0.185651 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753668D-01
MO Center= -9.1D-01, -4.8D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.152759 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456110D-01
MO Center= 1.6D-01, 6.5D-03, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.198314 4 C pz 183 0.183978 7 O pz
187 0.169556 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184647D-01
MO Center= -1.2D+00, -5.9D-02, 6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167586 1 C px 152 -0.151866 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070608D-01
MO Center= -7.1D-01, -3.7D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181195 1 C py 37 -0.154037 2 C py
153 -0.150381 6 C py
Vector 27 Occ=2.000000D+00 E=-2.783846D-01
MO Center= -3.9D-01, -2.1D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225611 7 O pz 187 0.216779 7 O pz
9 -0.174147 1 C pz 179 0.156265 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.141528D-01
MO Center= 1.3D+00, 6.1D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386982 7 O py 182 0.375631 7 O py
99 -0.271919 4 C py 178 0.263484 7 O py
190 0.157797 7 O py
Vector 29 Occ=2.000000D+00 E=-2.105173D-01
MO Center= -8.8D-01, -4.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185462 2 C pz 154 -0.185401 6 C pz
67 0.181504 3 C pz 125 -0.181497 5 C pz
42 0.156027 2 C pz 158 -0.155983 6 C pz
71 0.153412 3 C pz 129 -0.153432 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.599982D-01
MO Center= -1.6D-01, -9.3D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226323 7 O pz 183 0.218943 7 O pz
9 0.186284 1 C pz 13 0.180788 1 C pz
179 0.152075 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.658562D-02
MO Center= 4.3D+00, 2.3D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.091555 8 Na s 209 0.381550 8 Na s
207 -0.208696 8 Na s 97 -0.174871 4 C s
189 -0.174223 7 O px
Vector 32 Occ=0.000000D+00 E=-8.863389D-03
MO Center= 3.9D+00, 2.1D-01, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.253809 2 C s 159 -1.255363 6 C s
264 -0.836322 11 H s 274 0.838721 12 H s
74 0.780759 3 C py 132 0.759872 5 C py
130 -0.737410 5 C s 72 0.730547 3 C s
16 -0.696289 1 C py 45 -0.696424 2 C py
Vector 33 Occ=0.000000D+00 E=-8.206787D-03
MO Center= 3.7D+00, 1.9D-01, -1.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.386488 8 Na pz 221 0.349307 8 Na pz
228 0.317891 8 Na pz 104 -0.282697 4 C pz
102 -0.181855 4 C px 222 0.174954 8 Na px
219 0.150276 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.056941D-03
MO Center= 7.1D+00, 3.8D-01, -3.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.018327 1 C s 102 -1.233527 4 C px
101 1.017983 4 C s 209 0.986285 8 Na s
225 -0.962751 8 Na s 226 -0.823857 8 Na px
130 -0.806907 5 C s 72 -0.790743 3 C s
208 0.647335 8 Na s 161 -0.639937 6 C py
Vector 35 Occ=0.000000D+00 E= 6.302321D-03
MO Center= 6.6D-01, 2.8D-02, -1.9D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.897036 1 C s 225 1.130216 8 Na s
102 -1.110749 4 C px 101 1.066791 4 C s
72 -1.028636 3 C s 130 -1.028539 5 C s
43 -0.917885 2 C s 159 -0.892185 6 C s
15 0.742653 1 C px 226 -0.544837 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.830546D-02
MO Center= 3.3D+00, 1.8D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.676571 8 Na py 72 -1.451853 3 C s
130 1.453861 5 C s 223 -1.435417 8 Na py
159 -1.102490 6 C s 43 1.074111 2 C s
73 1.058506 3 C px 131 -1.028673 5 C px
160 -0.927323 6 C px 44 0.882762 2 C px
Vector 37 Occ=0.000000D+00 E= 1.920739D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.539790 8 Na pz 224 -1.198691 8 Na pz
226 0.707751 8 Na px 222 -0.560489 8 Na px
104 0.241862 4 C pz 102 0.174158 4 C px
14 -0.169182 1 C s
Vector 38 Occ=0.000000D+00 E= 2.375661D-02
MO Center= 9.5D-01, 4.8D-02, -3.5D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.346556 1 C s 102 -2.036516 4 C px
222 -1.722153 8 Na px 244 -1.454813 9 H s
72 -1.385275 3 C s 130 -1.367846 5 C s
45 1.200587 2 C py 161 -1.172947 6 C py
209 1.117596 8 Na s 284 -1.055212 13 H s
Vector 39 Occ=0.000000D+00 E= 3.063034D-02
MO Center= -8.3D-01, -4.2D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.586541 3 C pz 133 0.585363 5 C pz
46 0.560543 2 C pz 162 -0.558149 6 C pz
42 0.261043 2 C pz 158 -0.260511 6 C pz
44 0.258283 2 C px 71 -0.257390 3 C pz
129 0.257986 5 C pz 160 -0.256644 6 C px
Vector 40 Occ=0.000000D+00 E= 3.523914D-02
MO Center= -2.6D-01, 2.6D-02, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.937513 2 C s 159 -3.926978 6 C s
264 -3.299819 11 H s 274 3.278834 12 H s
254 -3.116922 10 H s 284 3.051420 13 H s
16 -2.672977 1 C py 130 -2.506123 5 C s
72 2.480092 3 C s 44 -2.437653 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671458D-02
MO Center= 1.2D+00, 4.0D-02, -4.7D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.243370 1 C s 244 -3.055948 9 H s
284 -2.205430 13 H s 254 -2.116146 10 H s
159 1.926890 6 C s 43 1.802715 2 C s
222 1.740422 8 Na px 226 -1.723939 8 Na px
161 -1.601211 6 C py 45 1.583633 2 C py
Vector 42 Occ=0.000000D+00 E= 4.771007D-02
MO Center= -3.1D-01, -2.2D-02, 2.4D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.611580 4 C s 14 8.422126 1 C s
15 6.277118 1 C px 43 -5.604977 2 C s
159 -5.552584 6 C s 264 -5.405414 11 H s
274 -5.385668 12 H s 244 5.232640 9 H s
74 4.254719 3 C py 132 -4.087694 5 C py
Vector 43 Occ=0.000000D+00 E= 5.150192D-02
MO Center= -6.1D-01, -3.1D-02, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.790336 1 C pz 104 0.504682 4 C pz
224 0.484816 8 Na pz 162 -0.413476 6 C pz
46 -0.406368 2 C pz 100 0.360997 4 C pz
133 -0.322727 5 C pz 75 -0.312931 3 C pz
13 0.300020 1 C pz 15 0.300861 1 C px
Vector 44 Occ=0.000000D+00 E= 5.864990D-02
MO Center= -6.8D-01, -3.6D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.014329 2 C s 159 -10.023099 6 C s
264 -7.353260 11 H s 274 7.342420 12 H s
131 -7.015338 5 C px 73 6.531696 3 C px
103 -6.407879 4 C py 254 5.560308 10 H s
284 -5.505941 13 H s 44 4.929102 2 C px
Vector 45 Occ=0.000000D+00 E= 6.209326D-02
MO Center= 2.3D+00, 1.1D-01, -9.6D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.499376 1 C s 101 6.242348 4 C s
102 -5.474627 4 C px 244 4.277394 9 H s
15 4.227834 1 C px 130 -4.213763 5 C s
72 -4.180797 3 C s 284 -3.633856 13 H s
161 -3.551041 6 C py 254 -3.561526 10 H s
Vector 46 Occ=0.000000D+00 E= 7.944272D-02
MO Center= 3.9D+00, 2.2D-01, -1.7D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.810851 8 Na py 43 2.649512 2 C s
159 -2.578228 6 C s 72 -1.831216 3 C s
130 1.751461 5 C s 220 1.668415 8 Na py
73 1.484158 3 C px 227 1.394659 8 Na py
131 -1.369573 5 C px 132 -1.047369 5 C py
Vector 47 Occ=0.000000D+00 E= 8.124451D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.323042 8 Na pz 221 -1.464432 8 Na pz
228 -1.221952 8 Na pz 222 1.050524 8 Na px
219 -0.655401 8 Na px 104 -0.608779 4 C pz
226 -0.551893 8 Na px 191 0.302868 7 O pz
102 -0.247639 4 C px 75 0.194537 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.184314D-02
MO Center= 7.2D-02, -6.9D-05, 3.6D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.745117 1 C s 254 -5.565134 10 H s
284 -5.568541 13 H s 244 5.342213 9 H s
72 -5.041417 3 C s 130 -5.028005 5 C s
264 4.653697 11 H s 274 4.661648 12 H s
45 4.418720 2 C py 161 -4.419639 6 C py
Vector 49 Occ=0.000000D+00 E= 9.345097D-02
MO Center= 3.9D-01, 2.2D-02, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.857181 1 C s 102 -7.288916 4 C px
130 -5.764765 5 C s 72 -5.660941 3 C s
131 3.340031 5 C px 73 3.192798 3 C px
104 3.203723 4 C pz 43 -2.795255 2 C s
159 -2.767179 6 C s 208 2.542808 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.662548D-02
MO Center= -1.2D+00, -5.7D-02, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.200265 4 C s 14 1.050766 1 C s
17 -0.953899 1 C pz 43 -0.554510 2 C s
159 -0.505881 6 C s 133 -0.477478 5 C pz
75 -0.471579 3 C pz 224 0.464033 8 Na pz
72 -0.402215 3 C s 130 -0.402129 5 C s
Vector 51 Occ=0.000000D+00 E= 1.052596D-01
MO Center= 3.1D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.880766 1 C s 101 13.582598 4 C s
43 -7.276652 2 C s 159 -7.155007 6 C s
102 -6.902540 4 C px 72 -5.786373 3 C s
130 -5.773720 5 C s 209 3.965817 8 Na s
15 3.664215 1 C px 161 -3.211375 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111051D-01
MO Center= -3.7D-01, -2.1D-02, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.857746 3 C pz 133 -0.846569 5 C pz
162 -0.443203 6 C pz 46 0.432654 2 C pz
73 0.309819 3 C px 239 0.306541 8 Na dyz
131 -0.285722 5 C px 71 -0.245334 3 C pz
129 0.244651 5 C pz 160 -0.228916 6 C px
Vector 53 Occ=0.000000D+00 E= 1.217286D-01
MO Center= 1.2D-01, 7.0D-03, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.148686 2 C pz 162 1.133750 6 C pz
133 -1.071988 5 C pz 75 -1.046685 3 C pz
14 0.839331 1 C s 102 -0.611214 4 C px
224 0.595213 8 Na pz 160 0.570377 6 C px
191 0.549491 7 O pz 44 0.516684 2 C px
Vector 54 Occ=0.000000D+00 E= 1.306121D-01
MO Center= -7.8D-01, -5.8D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.496691 2 C px 160 -3.446042 6 C px
103 -3.106640 4 C py 130 2.936431 5 C s
72 -2.724045 3 C s 43 2.529352 2 C s
159 -2.075525 6 C s 254 1.595526 10 H s
46 -1.515943 2 C pz 284 -1.521733 13 H s
Vector 55 Occ=0.000000D+00 E= 1.364064D-01
MO Center= -7.3D-01, -2.5D-02, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.857526 4 C s 43 -19.733831 2 C s
159 -19.694538 6 C s 15 8.176991 1 C px
132 -7.566321 5 C py 244 7.219654 9 H s
14 7.159997 1 C s 74 6.979188 3 C py
73 -6.490639 3 C px 131 -5.722508 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464648D-01
MO Center= -4.1D-01, -1.2D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.752639 1 C s 101 29.052621 4 C s
72 -19.773579 3 C s 130 -19.615453 5 C s
102 -13.491644 4 C px 159 -13.208894 6 C s
43 -12.933788 2 C s 15 12.744190 1 C px
45 10.910689 2 C py 161 -10.891173 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469760D-01
MO Center= 5.0D-01, 2.9D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.686504 2 C pz 162 -1.662755 6 C pz
75 -1.445236 3 C pz 133 1.371436 5 C pz
239 -0.889648 8 Na dyz 44 0.751705 2 C px
159 -0.716481 6 C s 160 -0.713975 6 C px
43 0.621681 2 C s 236 -0.409401 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479429D-01
MO Center= -1.4D+00, -3.0D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.904866 1 C py 44 8.854047 2 C px
160 -8.499217 6 C px 72 -8.298222 3 C s
130 8.145067 5 C s 254 7.220055 10 H s
284 -7.152182 13 H s 43 -4.787135 2 C s
132 -4.711777 5 C py 274 -4.615924 12 H s
Vector 59 Occ=0.000000D+00 E= 1.485972D-01
MO Center= -2.1D+00, -1.5D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.848803 1 C px 244 7.903875 9 H s
43 -5.992679 2 C s 159 -5.899991 6 C s
101 4.985916 4 C s 130 -4.852286 5 C s
14 4.468841 1 C s 72 -4.455122 3 C s
74 3.855858 3 C py 17 -3.822255 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575212D-01
MO Center= -3.3D-01, 2.6D-02, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.147825 2 C s 159 -46.271913 6 C s
131 -25.270664 5 C px 73 25.019159 3 C px
103 -21.303022 4 C py 130 19.085863 5 C s
72 -18.985265 3 C s 44 16.592387 2 C px
160 -16.262203 6 C px 264 -11.135456 11 H s
Vector 61 Occ=0.000000D+00 E= 1.602097D-01
MO Center= 2.5D-01, -3.0D-02, -1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.755862 1 C s 15 9.674509 1 C px
101 8.356238 4 C s 274 -7.403676 12 H s
264 -7.200920 11 H s 131 6.974324 5 C px
73 5.940291 3 C px 244 5.783907 9 H s
102 -5.024153 4 C px 74 4.673872 3 C py
Vector 62 Occ=0.000000D+00 E= 1.602881D-01
MO Center= -7.4D-01, -3.7D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.685099 4 C pz 17 2.564833 1 C pz
75 -1.365075 3 C pz 133 -1.294229 5 C pz
46 -1.254066 2 C pz 102 1.238607 4 C px
162 -1.171669 6 C pz 15 0.997254 1 C px
131 -0.804924 5 C px 73 -0.578972 3 C px
Vector 63 Occ=0.000000D+00 E= 1.686203D-01
MO Center= -6.9D-01, -3.6D-02, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.186649 2 C s 74 -3.154696 3 C py
159 -3.136894 6 C s 132 -2.991112 5 C py
103 2.744904 4 C py 68 -2.045224 3 C s
126 2.042326 5 C s 131 1.981314 5 C px
73 -1.585232 3 C px 39 -1.531506 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702930D-01
MO Center= -5.4D-01, -3.9D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.917752 4 C pz 133 -4.796786 5 C pz
75 -4.772666 3 C pz 162 4.217714 6 C pz
46 4.189221 2 C pz 17 -4.102556 1 C pz
102 2.749364 4 C px 131 -2.247405 5 C px
73 -2.222397 3 C px 15 -1.983566 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836828D-01
MO Center= -5.5D-01, -8.0D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.135342 3 C py 132 9.971575 5 C py
161 -9.632692 6 C py 45 -9.006036 2 C py
103 -8.313591 4 C py 274 7.372481 12 H s
264 -7.235629 11 H s 284 -5.168645 13 H s
43 5.099111 2 C s 254 5.037407 10 H s
Vector 66 Occ=0.000000D+00 E= 1.870899D-01
MO Center= -3.4D-01, 3.3D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.552679 1 C s 101 -15.035968 4 C s
72 -11.325623 3 C s 130 -11.319530 5 C s
45 9.486488 2 C py 161 -8.536338 6 C py
43 8.097230 2 C s 132 7.909941 5 C py
74 -7.811440 3 C py 159 7.764503 6 C s
Vector 67 Occ=0.000000D+00 E= 1.923826D-01
MO Center= 1.5D+00, 8.1D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.904826 3 C pz 133 -1.880344 5 C pz
46 -1.491005 2 C pz 162 1.460571 6 C pz
239 -1.292227 8 Na dyz 160 0.986268 6 C px
44 -0.956719 2 C px 73 0.609358 3 C px
236 -0.584481 8 Na dxy 131 -0.573392 5 C px
Vector 68 Occ=0.000000D+00 E= 1.962280D-01
MO Center= -1.7D+00, -9.1D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.073138 4 C s 14 -14.521618 1 C s
44 -11.542226 2 C px 160 -11.272514 6 C px
15 8.878724 1 C px 43 -8.243582 2 C s
244 8.176048 9 H s 254 -8.052900 10 H s
284 -8.054699 13 H s 159 -8.004350 6 C s
Vector 69 Occ=0.000000D+00 E= 2.196031D-01
MO Center= -1.7D-01, -3.3D-03, 1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.241552 1 C s 72 -29.878752 3 C s
130 -29.616750 5 C s 45 12.322781 2 C py
161 -11.261614 6 C py 160 10.712122 6 C px
15 10.089217 1 C px 44 9.613697 2 C px
73 8.004472 3 C px 131 7.482093 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264517D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -74.834360 6 C s 43 74.353829 2 C s
16 -32.592068 1 C py 103 -22.906298 4 C py
45 -15.665526 2 C py 161 -14.538058 6 C py
72 12.803498 3 C s 130 -12.443549 5 C s
131 -12.160919 5 C px 73 11.711524 3 C px
Vector 71 Occ=0.000000D+00 E= 2.321030D-01
MO Center= -4.8D-01, -2.1D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -3.628808 2 C pz 17 3.563674 1 C pz
162 -3.573062 6 C pz 75 2.888130 3 C pz
133 2.880604 5 C pz 15 1.803676 1 C px
104 -1.809944 4 C pz 160 -1.606495 6 C px
44 -1.507170 2 C px 131 1.309149 5 C px
Vector 72 Occ=0.000000D+00 E= 2.414142D-01
MO Center= -7.2D-01, -5.0D-02, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -65.442935 5 C s 72 63.297816 3 C s
16 -48.468366 1 C py 160 45.891601 6 C px
44 -43.861084 2 C px 73 -36.264009 3 C px
131 35.973079 5 C px 43 -29.772713 2 C s
159 28.508938 6 C s 103 27.041559 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431447D-01
MO Center= 1.7D+00, 9.2D-02, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.555524 1 C s 101 44.104889 4 C s
72 -35.654316 3 C s 130 -31.575528 5 C s
159 -27.614175 6 C s 43 -25.470979 2 C s
102 -22.563249 4 C px 45 12.819434 2 C py
15 12.625982 1 C px 161 -11.575374 6 C py
Vector 74 Occ=0.000000D+00 E= 2.531573D-01
MO Center= 8.6D-01, 4.9D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 84.657708 4 C s 43 -42.516982 2 C s
159 -41.176848 6 C s 73 -19.787679 3 C px
131 -17.642838 5 C px 132 -15.975323 5 C py
160 -14.858591 6 C px 44 -14.626498 2 C px
74 14.210805 3 C py 75 7.201301 3 C pz
Vector 75 Occ=0.000000D+00 E= 2.551367D-01
MO Center= 1.6D+00, 8.1D-02, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.702293 4 C s 43 -13.299425 2 C s
159 -13.026549 6 C s 75 5.483633 3 C pz
133 5.469872 5 C pz 160 -4.912538 6 C px
44 -4.868690 2 C px 132 -4.487203 5 C py
73 -4.462471 3 C px 74 4.149328 3 C py
Vector 76 Occ=0.000000D+00 E= 2.621530D-01
MO Center= -2.0D-01, -7.1D-03, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.154507 1 C s 102 -5.140071 4 C px
264 -4.192764 11 H s 274 -4.160283 12 H s
101 3.401711 4 C s 74 3.024146 3 C py
73 2.955492 3 C px 130 2.945036 5 C s
244 -2.929507 9 H s 131 2.891992 5 C px
Vector 77 Occ=0.000000D+00 E= 2.877549D-01
MO Center= 1.9D+00, 1.0D-01, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.824508 1 C s 101 29.755086 4 C s
130 -25.442001 5 C s 72 -24.067892 3 C s
102 -22.353972 4 C px 159 -16.302540 6 C s
43 -16.180536 2 C s 15 14.052936 1 C px
131 12.937748 5 C px 73 11.647169 3 C px
Vector 78 Occ=0.000000D+00 E= 3.036794D-01
MO Center= -4.4D-01, -2.4D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 41.088940 1 C py 72 -39.743549 3 C s
130 39.504837 5 C s 160 -29.982217 6 C px
44 28.664603 2 C px 159 23.612113 6 C s
43 -23.456211 2 C s 45 15.004227 2 C py
132 -13.262524 5 C py 46 -12.857151 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.131203D-01
MO Center= -1.4D+00, -8.6D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.099982 1 C s 101 -30.400202 4 C s
130 -21.536090 5 C s 72 -19.837278 3 C s
159 17.247558 6 C s 43 16.670350 2 C s
45 14.711542 2 C py 160 14.661993 6 C px
73 14.069842 3 C px 161 -13.963597 6 C py
Vector 80 Occ=0.000000D+00 E= 3.185953D-01
MO Center= 1.8D+00, 1.2D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.946262 3 C s 130 -53.920156 5 C s
16 -39.312188 1 C py 160 36.217402 6 C px
44 -35.014574 2 C px 73 -31.971212 3 C px
131 30.013410 5 C px 45 -20.355175 2 C py
43 -18.730166 2 C s 159 17.815621 6 C s
Vector 81 Occ=0.000000D+00 E= 3.245164D-01
MO Center= -1.6D+00, -6.2D-02, 7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.307685 4 C s 43 -17.384673 2 C s
159 -17.460137 6 C s 15 15.388844 1 C px
14 14.220499 1 C s 244 10.301409 9 H s
72 -8.623739 3 C s 130 -7.883602 5 C s
97 -7.833036 4 C s 44 -7.583413 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279978D-01
MO Center= -1.4D-01, -5.0D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.905015 4 C s 132 -12.088561 5 C py
74 11.788237 3 C py 43 -11.552079 2 C s
159 -11.054206 6 C s 161 9.131991 6 C py
45 -8.663782 2 C py 264 -7.137175 11 H s
274 -7.113454 12 H s 72 7.040578 3 C s
Vector 83 Occ=0.000000D+00 E= 3.313778D-01
MO Center= -7.6D-01, -1.0D-02, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.149392 6 C s 43 -13.723278 2 C s
44 -11.529194 2 C px 161 11.271399 6 C py
160 10.771454 6 C px 45 10.610283 2 C py
103 10.136244 4 C py 254 -9.057967 10 H s
284 8.872884 13 H s 131 7.358532 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413831D-01
MO Center= 2.1D+00, 1.0D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.083519 7 O pz 14 2.543949 1 C s
101 2.408226 4 C s 221 -2.015777 8 Na pz
189 1.808604 7 O px 72 -1.227707 3 C s
237 1.220956 8 Na dxz 159 -1.209730 6 C s
102 -1.190584 4 C px 224 1.160774 8 Na pz
Vector 85 Occ=0.000000D+00 E= 3.435047D-01
MO Center= 3.5D-01, -6.6D-03, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.244873 2 C s 159 -45.586160 6 C s
130 31.911599 5 C s 72 -31.586660 3 C s
131 -30.295400 5 C px 73 30.080711 3 C px
103 -27.345224 4 C py 44 24.675949 2 C px
160 -24.565036 6 C px 16 16.651323 1 C py
Vector 86 Occ=0.000000D+00 E= 3.586819D-01
MO Center= 2.3D+00, 1.3D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.373323 1 C s 72 -16.186575 3 C s
130 -15.619365 5 C s 101 12.166163 4 C s
15 7.376459 1 C px 45 7.380769 2 C py
73 7.403139 3 C px 97 6.935445 4 C s
131 6.953479 5 C px 161 -6.930891 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732552D-01
MO Center= -6.3D-01, -3.3D-02, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.385893 1 C s 101 27.913300 4 C s
72 -24.543251 3 C s 130 -24.605687 5 C s
15 22.474229 1 C px 43 -12.655350 2 C s
159 -12.633511 6 C s 45 12.380687 2 C py
161 -12.403733 6 C py 244 10.917665 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859300D-01
MO Center= -9.2D-01, -5.0D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.322475 6 C s 43 22.182367 2 C s
103 -16.968016 4 C py 131 -16.928153 5 C px
73 15.877755 3 C px 72 -11.974949 3 C s
130 11.897447 5 C s 44 10.538440 2 C px
74 10.521958 3 C py 160 -10.030651 6 C px
Vector 89 Occ=0.000000D+00 E= 4.129093D-01
MO Center= 4.9D-01, 2.4D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.556140 4 C s 14 12.496305 1 C s
188 -5.828026 7 O s 161 -5.248187 6 C py
45 5.115857 2 C py 130 -4.065559 5 C s
72 -4.001437 3 C s 254 -3.708644 10 H s
284 -3.693722 13 H s 10 3.517373 1 C s
Vector 90 Occ=0.000000D+00 E= 4.165423D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.562007 4 C s 159 -1.621335 6 C s
43 -1.408502 2 C s 191 -1.304081 7 O pz
218 1.206779 8 Na pz 14 -1.193871 1 C s
208 -1.016108 8 Na s 104 0.998609 4 C pz
97 0.857562 4 C s 219 -0.734176 8 Na px
Vector 91 Occ=0.000000D+00 E= 4.192945D-01
MO Center= -3.6D-01, -1.7D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.676753 2 C s 159 -10.382252 6 C s
161 -8.214463 6 C py 45 -8.028367 2 C py
68 -4.629038 3 C s 126 4.645457 5 C s
103 -4.328643 4 C py 254 4.239377 10 H s
284 -4.259000 13 H s 39 -2.948843 2 C s
Vector 92 Occ=0.000000D+00 E= 4.362850D-01
MO Center= 2.5D-01, 1.7D-02, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.246527 4 C s 14 18.873347 1 C s
43 -16.390822 2 C s 159 -15.867278 6 C s
102 -10.084791 4 C px 188 -8.868994 7 O s
130 -8.198453 5 C s 72 -6.706000 3 C s
189 6.565086 7 O px 208 -6.302775 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.473224D-01
MO Center= -2.3D-01, -1.2D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.500119 1 C s 101 21.022900 4 C s
102 -10.066659 4 C px 159 -9.159251 6 C s
15 9.036839 1 C px 43 -8.898124 2 C s
72 -8.583329 3 C s 130 -8.026410 5 C s
161 -6.779161 6 C py 45 6.555953 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536956D-01
MO Center= 1.8D+00, 8.6D-02, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.550774 3 C s 130 -28.266670 5 C s
16 -20.042456 1 C py 160 18.635422 6 C px
73 -18.048273 3 C px 44 -17.582464 2 C px
131 17.508860 5 C px 159 12.565494 6 C s
43 -12.146287 2 C s 45 -11.128988 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748026D-01
MO Center= 5.7D-02, 2.0D-03, 8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.946371 4 C s 14 25.672332 1 C s
102 -17.855813 4 C px 43 -14.856295 2 C s
159 -14.820794 6 C s 72 -9.810511 3 C s
130 -9.733898 5 C s 104 7.777719 4 C pz
161 -5.866005 6 C py 15 5.534523 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877057D-01
MO Center= -6.6D-01, -3.4D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.351058 3 C s 130 -12.247925 5 C s
16 -9.354578 1 C py 160 6.979431 6 C px
44 -6.461528 2 C px 43 6.339841 2 C s
159 -6.361154 6 C s 45 -5.533864 2 C py
39 -5.123263 2 C s 155 5.110479 6 C s
Vector 97 Occ=0.000000D+00 E= 5.123089D-01
MO Center= -1.1D+00, -5.1D-02, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.692302 1 C s 97 8.880005 4 C s
188 -6.163678 7 O s 72 -5.566782 3 C s
130 -5.455304 5 C s 10 -5.068807 1 C s
243 -4.005894 9 H s 244 -3.873786 9 H s
45 3.123480 2 C py 68 3.109355 3 C s
center of mass
--------------
x = 0.59867386 y = 0.03119858 z = -0.09936567
moments of inertia (a.u.)
------------------
620.293050417540 -64.090842189824 689.035928285169
-64.090842189824 1866.732510479124 36.728742739050
689.035928285169 36.728742739050 1878.853034630871
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.807364 -10.759082 -10.759082 25.325527
1 0 1 0 0.205149 -0.562319 -0.562319 1.329787
1 0 0 1 -1.713191 -0.214592 -0.214592 -1.284007
2 2 0 0 -5.683250 -409.390961 -409.390961 813.098672
2 1 1 0 1.503057 -15.227522 -15.227522 31.958102
2 1 0 1 -13.603886 170.259066 170.259066 -354.122018
2 0 2 0 -33.922997 -112.231978 -112.231978 190.540958
2 0 1 1 -0.736590 9.120698 9.120698 -18.977986
2 0 0 2 -31.749331 -93.868228 -93.868228 155.987126
Line search:
step= 1.00 grad=-2.2D-05 hess= 1.0D-05 energy= -469.303224 mode=downhill
new step= 1.11 predicted energy= -469.303224
--------
Step 33
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.15753914 -0.10833820 1.03242256
2 C 6.0000 -1.56639773 1.12028124 0.74251009
3 C 6.0000 -0.29560372 1.18888162 0.18786648
4 C 6.0000 0.44590262 0.02108883 -0.10309474
5 C 6.0000 -0.17197501 -1.21449245 0.19831276
6 C 6.0000 -1.44313903 -1.27213159 0.75266043
7 O 8.0000 1.64917745 0.08048769 -0.62424242
8 Na 11.0000 3.44941845 0.17979421 -1.44371796
9 H 1.0000 -3.14925918 -0.15788193 1.46011716
10 H 1.0000 -2.10221395 2.03802973 0.95337387
11 H 1.0000 0.15587234 2.14861162 -0.03223494
12 H 1.0000 0.37800917 -2.12330914 -0.01336990
13 H 1.0000 -1.88242792 -2.23798679 0.97229544
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 334.9282699471
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
25.3308147844 1.3243917394 -1.2672309469
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70408E-07
Largest S eigenvalue : 6.28211E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.28D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 32452.7
Time prior to 1st pass: 32452.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032245314 -8.04D+02 2.50D-05 2.83D-06 32517.0
d= 0,ls=0.0,diis 2 -469.3032248393 -3.08D-07 4.09D-06 1.17D-06 32581.2
Total DFT energy = -469.303224839309
One electron energy = -1310.595819574469
Coulomb energy = 563.988938132206
Exchange-Corr. energy = -57.624613344151
Nuclear repulsion energy = 334.928269947105
Numeric. integr. density = 60.000005397506
Total iterative time = 128.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246471D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658519 8 Na s 207 0.455467 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183356D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.579457 8 Na pz 212 0.432472 8 Na pz
213 0.258576 8 Na px 210 0.192962 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183243D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633670 8 Na py 211 0.473074 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181416D+00
MO Center= 3.4D+00, 1.8D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.574326 8 Na px 210 0.430318 8 Na px
215 -0.256980 8 Na pz 212 -0.192557 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.366005D-01
MO Center= 1.3D+00, 6.3D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474253 7 O s 184 0.372686 7 O s
93 0.200495 4 C s 176 -0.163802 7 O s
Vector 14 Occ=2.000000D+00 E=-7.961111D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234664 2 C s 151 0.234847 6 C s
6 0.232610 1 C s 64 0.180128 3 C s
122 0.180263 5 C s
Vector 15 Occ=2.000000D+00 E=-6.996415D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254451 2 C s 151 -0.254513 6 C s
64 0.247135 3 C s 122 -0.246813 5 C s
Vector 16 Occ=2.000000D+00 E=-6.742019D-01
MO Center= -8.4D-01, -4.3D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289629 1 C s 93 -0.227383 4 C s
64 -0.191050 3 C s 122 -0.191414 5 C s
180 0.164399 7 O s
Vector 17 Occ=2.000000D+00 E=-5.607411D-01
MO Center= -7.7D-01, -4.0D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207390 2 C s 151 -0.207218 6 C s
64 -0.203354 3 C s 122 0.203362 5 C s
Vector 18 Occ=2.000000D+00 E=-5.403722D-01
MO Center= -8.2D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240622 4 C s 6 0.218885 1 C s
Vector 19 Occ=2.000000D+00 E=-4.665053D-01
MO Center= -1.0D+00, -5.2D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146849 1 C px 242 -0.133512 9 H s
Vector 20 Occ=2.000000D+00 E=-4.161699D-01
MO Center= -3.1D-01, -1.3D-02, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171052 7 O px 93 0.160136 4 C s
Vector 21 Occ=2.000000D+00 E=-4.143278D-01
MO Center= -7.1D-01, -3.9D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185373 4 C py 8 0.168971 1 C py
152 0.155199 6 C px
Vector 22 Occ=2.000000D+00 E=-3.796762D-01
MO Center= -1.1D-01, -6.1D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205500 7 O px 94 0.187799 4 C px
185 -0.185743 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753961D-01
MO Center= -9.1D-01, -4.8D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.152599 6 C py
Vector 24 Occ=2.000000D+00 E=-3.455890D-01
MO Center= 1.6D-01, 6.5D-03, 2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.198223 4 C pz 183 0.183927 7 O pz
187 0.169514 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184485D-01
MO Center= -1.2D+00, -5.8D-02, 6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167525 1 C px 152 -0.151800 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070750D-01
MO Center= -7.1D-01, -3.7D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181209 1 C py 37 -0.154078 2 C py
153 -0.150393 6 C py
Vector 27 Occ=2.000000D+00 E=-2.783472D-01
MO Center= -3.9D-01, -2.1D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225585 7 O pz 187 0.216821 7 O pz
9 -0.174102 1 C pz 179 0.156249 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.141040D-01
MO Center= 1.3D+00, 6.2D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.387040 7 O py 182 0.375680 7 O py
99 -0.271872 4 C py 178 0.263518 7 O py
190 0.157837 7 O py
Vector 29 Occ=2.000000D+00 E=-2.105285D-01
MO Center= -8.8D-01, -4.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185393 2 C pz 154 -0.185290 6 C pz
67 0.181614 3 C pz 125 -0.181639 5 C pz
42 0.155912 2 C pz 158 -0.155836 6 C pz
71 0.153299 3 C pz 129 -0.153345 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.599739D-01
MO Center= -1.6D-01, -9.1D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226407 7 O pz 183 0.218954 7 O pz
9 0.186257 1 C pz 13 0.180753 1 C pz
179 0.152086 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.658793D-02
MO Center= 4.3D+00, 2.3D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.091669 8 Na s 209 0.381592 8 Na s
207 -0.208708 8 Na s 97 -0.175054 4 C s
189 -0.174371 7 O px
Vector 32 Occ=0.000000D+00 E=-8.864010D-03
MO Center= 3.9D+00, 2.1D-01, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.253526 2 C s 159 -1.255602 6 C s
264 -0.836550 11 H s 274 0.838631 12 H s
74 0.780926 3 C py 132 0.759507 5 C py
130 -0.736784 5 C s 72 0.730958 3 C s
16 -0.696228 1 C py 45 -0.696732 2 C py
Vector 33 Occ=0.000000D+00 E=-8.209134D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.386611 8 Na pz 221 0.349224 8 Na pz
228 0.317967 8 Na pz 104 -0.283882 4 C pz
102 -0.178911 4 C px 222 0.174672 8 Na px
219 0.150458 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.058138D-03
MO Center= 7.1D+00, 3.8D-01, -3.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.017632 1 C s 102 -1.233183 4 C px
101 1.018107 4 C s 209 0.986155 8 Na s
225 -0.962853 8 Na s 226 -0.824115 8 Na px
130 -0.805938 5 C s 72 -0.791063 3 C s
208 0.647253 8 Na s 161 -0.639743 6 C py
Vector 35 Occ=0.000000D+00 E= 6.303159D-03
MO Center= 6.6D-01, 2.9D-02, -1.9D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.897344 1 C s 225 1.130164 8 Na s
102 -1.110707 4 C px 101 1.067472 4 C s
72 -1.028302 3 C s 130 -1.028987 5 C s
43 -0.916793 2 C s 159 -0.893467 6 C s
15 0.742717 1 C px 226 -0.545024 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.830508D-02
MO Center= 3.3D+00, 1.8D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.676621 8 Na py 72 -1.451054 3 C s
130 1.452072 5 C s 223 -1.435459 8 Na py
159 -1.101201 6 C s 43 1.074621 2 C s
73 1.059303 3 C px 131 -1.028129 5 C px
160 -0.926896 6 C px 44 0.883184 2 C px
Vector 37 Occ=0.000000D+00 E= 1.920596D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.540704 8 Na pz 224 -1.199632 8 Na pz
226 0.705719 8 Na px 222 -0.558251 8 Na px
104 0.242770 4 C pz 102 0.171806 4 C px
14 -0.162629 1 C s
Vector 38 Occ=0.000000D+00 E= 2.375788D-02
MO Center= 9.5D-01, 4.7D-02, -3.5D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.347028 1 C s 102 -2.036593 4 C px
222 -1.723303 8 Na px 244 -1.454900 9 H s
72 -1.384998 3 C s 130 -1.368348 5 C s
45 1.200615 2 C py 161 -1.173537 6 C py
209 1.117455 8 Na s 284 -1.055722 13 H s
Vector 39 Occ=0.000000D+00 E= 3.061694D-02
MO Center= -8.3D-01, -4.2D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.586437 3 C pz 133 0.585562 5 C pz
46 0.560605 2 C pz 162 -0.558651 6 C pz
42 0.261009 2 C pz 158 -0.260580 6 C pz
44 0.257214 2 C px 71 -0.257355 3 C pz
129 0.257975 5 C pz 160 -0.255808 6 C px
Vector 40 Occ=0.000000D+00 E= 3.523886D-02
MO Center= -2.6D-01, 2.0D-02, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.937211 2 C s 159 -3.932171 6 C s
264 -3.298399 11 H s 274 3.280465 12 H s
254 -3.111260 10 H s 284 3.056925 13 H s
16 -2.672211 1 C py 130 -2.502584 5 C s
72 2.479864 3 C s 44 -2.436085 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671510D-02
MO Center= 1.2D+00, 4.5D-02, -4.7D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.247756 1 C s 244 -3.055192 9 H s
284 -2.198604 13 H s 254 -2.123770 10 H s
159 1.913929 6 C s 43 1.810163 2 C s
222 1.741239 8 Na px 226 -1.724641 8 Na px
161 -1.599154 6 C py 45 1.586983 2 C py
Vector 42 Occ=0.000000D+00 E= 4.770916D-02
MO Center= -3.1D-01, -2.1D-02, 2.4D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.610548 4 C s 14 8.422839 1 C s
15 6.275693 1 C px 43 -5.603283 2 C s
159 -5.550956 6 C s 264 -5.404658 11 H s
274 -5.387414 12 H s 244 5.232863 9 H s
74 4.253019 3 C py 132 -4.089167 5 C py
Vector 43 Occ=0.000000D+00 E= 5.149439D-02
MO Center= -6.1D-01, -3.1D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.785912 1 C pz 104 0.504797 4 C pz
224 0.485650 8 Na pz 162 -0.411322 6 C pz
46 -0.405249 2 C pz 100 0.360644 4 C pz
133 -0.321576 5 C pz 75 -0.313015 3 C pz
15 0.310683 1 C px 13 0.299757 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.864945D-02
MO Center= -6.8D-01, -3.6D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.008179 2 C s 159 -10.023320 6 C s
264 -7.352657 11 H s 274 7.342819 12 H s
131 -7.012259 5 C px 73 6.530826 3 C px
103 -6.409987 4 C py 254 5.555960 10 H s
284 -5.509511 13 H s 44 4.924972 2 C px
Vector 45 Occ=0.000000D+00 E= 6.209289D-02
MO Center= 2.3D+00, 1.1D-01, -9.6D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.495323 1 C s 101 6.240828 4 C s
102 -5.473674 4 C px 244 4.276332 9 H s
15 4.225241 1 C px 130 -4.212663 5 C s
72 -4.178609 3 C s 284 -3.628400 13 H s
254 -3.566400 10 H s 161 -3.544751 6 C py
Vector 46 Occ=0.000000D+00 E= 7.944173D-02
MO Center= 3.9D+00, 2.2D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.810939 8 Na py 43 2.645036 2 C s
159 -2.581996 6 C s 72 -1.827394 3 C s
130 1.754424 5 C s 220 1.668306 8 Na py
73 1.484398 3 C px 227 1.394722 8 Na py
131 -1.370940 5 C px 132 -1.052350 5 C py
Vector 47 Occ=0.000000D+00 E= 8.124323D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.324430 8 Na pz 221 -1.462390 8 Na pz
228 -1.222672 8 Na pz 222 1.047019 8 Na px
219 -0.659480 8 Na px 104 -0.607748 4 C pz
226 -0.550137 8 Na px 191 0.304596 7 O pz
102 -0.249901 4 C px 75 0.197102 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.184133D-02
MO Center= 7.1D-02, 6.1D-04, 3.1D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.749720 1 C s 254 -5.565619 10 H s
284 -5.566994 13 H s 244 5.341158 9 H s
72 -5.042942 3 C s 130 -5.030224 5 C s
264 4.654412 11 H s 274 4.660048 12 H s
45 4.420156 2 C py 161 -4.418876 6 C py
Vector 49 Occ=0.000000D+00 E= 9.344947D-02
MO Center= 3.8D-01, 2.2D-02, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.859525 1 C s 102 -7.291097 4 C px
130 -5.760485 5 C s 72 -5.666245 3 C s
131 3.337381 5 C px 73 3.196479 3 C px
104 3.202684 4 C pz 43 -2.797574 2 C s
159 -2.772461 6 C s 208 2.542215 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.662669D-02
MO Center= -1.2D+00, -5.8D-02, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.161184 4 C s 14 1.003661 1 C s
17 -0.944372 1 C pz 43 -0.531881 2 C s
159 -0.490727 6 C s 133 -0.476052 5 C pz
75 -0.471496 3 C pz 224 0.463710 8 Na pz
72 -0.381641 3 C s 130 -0.378818 5 C s
Vector 51 Occ=0.000000D+00 E= 1.052596D-01
MO Center= 3.1D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.883929 1 C s 101 13.588813 4 C s
43 -7.273660 2 C s 159 -7.161061 6 C s
102 -6.903071 4 C px 72 -5.787114 3 C s
130 -5.775439 5 C s 209 3.965224 8 Na s
15 3.664578 1 C px 161 -3.212572 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111052D-01
MO Center= -3.7D-01, -2.0D-02, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.847426 3 C pz 133 -0.837101 5 C pz
162 -0.438195 6 C pz 46 0.428369 2 C pz
73 0.331506 3 C px 131 -0.309684 5 C px
239 0.306912 8 Na dyz 71 -0.245584 3 C pz
129 0.244930 5 C pz 160 -0.238939 6 C px
Vector 53 Occ=0.000000D+00 E= 1.217270D-01
MO Center= 1.1D-01, 6.9D-03, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.149073 2 C pz 162 1.135573 6 C pz
133 -1.067323 5 C pz 75 -1.044112 3 C pz
14 0.773919 1 C s 224 0.594979 8 Na pz
102 -0.582797 4 C px 160 0.567341 6 C px
191 0.549552 7 O pz 44 0.518038 2 C px
Vector 54 Occ=0.000000D+00 E= 1.306104D-01
MO Center= -7.8D-01, -5.7D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.492363 2 C px 160 -3.446015 6 C px
103 -3.106200 4 C py 130 2.930726 5 C s
72 -2.721289 3 C s 43 2.517224 2 C s
159 -2.076315 6 C s 254 1.593207 10 H s
46 -1.516435 2 C pz 284 -1.522522 13 H s
Vector 55 Occ=0.000000D+00 E= 1.364046D-01
MO Center= -7.3D-01, -2.5D-02, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.856904 4 C s 43 -19.729674 2 C s
159 -19.692259 6 C s 15 8.177929 1 C px
132 -7.569602 5 C py 244 7.220961 9 H s
14 7.171261 1 C s 74 6.977364 3 C py
73 -6.485793 3 C px 131 -5.718451 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464625D-01
MO Center= -4.1D-01, -1.9D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.739529 1 C s 101 29.034355 4 C s
72 -19.766301 3 C s 130 -19.602112 5 C s
102 -13.483397 4 C px 159 -13.170641 6 C s
43 -12.934881 2 C s 15 12.726005 1 C px
45 10.913133 2 C py 161 -10.894266 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469752D-01
MO Center= 5.0D-01, 2.9D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.654350 2 C pz 162 -1.632933 6 C pz
75 -1.453452 3 C pz 133 1.384892 5 C pz
239 -0.890059 8 Na dyz 44 0.822489 2 C px
160 -0.785015 6 C px 159 -0.706355 6 C s
43 0.615902 2 C s 236 -0.408619 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479445D-01
MO Center= -1.4D+00, -3.7D-02, 7.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.899070 1 C py 44 8.843924 2 C px
160 -8.486256 6 C px 72 -8.237772 3 C s
130 8.180790 5 C s 254 7.215384 10 H s
284 -7.153847 13 H s 43 -4.754303 2 C s
132 -4.689224 5 C py 159 4.596187 6 C s
Vector 59 Occ=0.000000D+00 E= 1.486018D-01
MO Center= -2.1D+00, -1.3D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.863004 1 C px 244 7.913369 9 H s
43 -6.026336 2 C s 159 -5.896310 6 C s
101 5.022499 4 C s 130 -4.834871 5 C s
14 4.531976 1 C s 72 -4.523293 3 C s
17 -3.832882 1 C pz 74 3.839242 3 C py
Vector 60 Occ=0.000000D+00 E= 1.575206D-01
MO Center= -3.3D-01, 1.9D-02, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.138217 2 C s 159 -46.256211 6 C s
131 -25.280434 5 C px 73 25.006008 3 C px
103 -21.317314 4 C py 130 19.051839 5 C s
72 -18.951971 3 C s 44 16.592235 2 C px
160 -16.253060 6 C px 264 -11.119089 11 H s
Vector 61 Occ=0.000000D+00 E= 1.602088D-01
MO Center= 2.4D-01, -2.4D-02, -9.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.704370 1 C s 15 9.555382 1 C px
101 8.324753 4 C s 274 -7.369396 12 H s
264 -7.199915 11 H s 131 6.968303 5 C px
73 6.016416 3 C px 244 5.768867 9 H s
102 -5.106399 4 C px 74 4.666273 3 C py
Vector 62 Occ=0.000000D+00 E= 1.602855D-01
MO Center= -7.4D-01, -3.6D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.868402 4 C pz 17 2.209187 1 C pz
15 1.791206 1 C px 75 -1.593396 3 C pz
133 -1.537465 5 C pz 46 -1.180399 2 C pz
162 -1.111583 6 C pz 14 1.101454 1 C s
102 0.822295 4 C px 101 0.665281 4 C s
Vector 63 Occ=0.000000D+00 E= 1.686169D-01
MO Center= -6.9D-01, -3.6D-02, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.191019 2 C s 74 -3.153344 3 C py
159 -3.150794 6 C s 132 -2.989534 5 C py
103 2.739364 4 C py 68 -2.044971 3 C s
126 2.042646 5 C s 131 1.970065 5 C px
73 -1.586185 3 C px 39 -1.531170 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702833D-01
MO Center= -5.4D-01, -3.8D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.920725 4 C pz 75 -4.774578 3 C pz
133 -4.795597 5 C pz 162 4.216261 6 C pz
46 4.191172 2 C pz 17 -4.105012 1 C pz
102 2.739133 4 C px 131 -2.242867 5 C px
73 -2.216470 3 C px 15 -1.975267 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836818D-01
MO Center= -5.5D-01, -7.8D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.141333 3 C py 132 9.965020 5 C py
161 -9.628139 6 C py 45 -9.013801 2 C py
103 -8.312709 4 C py 274 7.371699 12 H s
264 -7.238668 11 H s 284 -5.167874 13 H s
43 5.092931 2 C s 254 5.038763 10 H s
Vector 66 Occ=0.000000D+00 E= 1.870851D-01
MO Center= -3.4D-01, 3.1D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.542186 1 C s 101 -15.030197 4 C s
72 -11.318546 3 C s 130 -11.318164 5 C s
45 9.479073 2 C py 161 -8.540273 6 C py
43 8.075290 2 C s 132 7.919499 5 C py
74 -7.800952 3 C py 159 7.780863 6 C s
Vector 67 Occ=0.000000D+00 E= 1.923800D-01
MO Center= 1.5D+00, 8.1D-02, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.887399 3 C pz 133 -1.866401 5 C pz
46 -1.510215 2 C pz 162 1.481818 6 C pz
239 -1.293103 8 Na dyz 160 0.939544 6 C px
44 -0.909598 2 C px 73 0.644517 3 C px
131 -0.609400 5 C px 236 -0.582701 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962251D-01
MO Center= -1.7D+00, -9.0D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.073347 4 C s 14 -14.515232 1 C s
44 -11.541316 2 C px 160 -11.268019 6 C px
15 8.876158 1 C px 43 -8.238517 2 C s
244 8.173779 9 H s 254 -8.053945 10 H s
284 -8.051805 13 H s 159 -8.007502 6 C s
Vector 69 Occ=0.000000D+00 E= 2.196034D-01
MO Center= -1.7D-01, -3.8D-03, 1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.241526 1 C s 72 -29.864693 3 C s
130 -29.632756 5 C s 45 12.322123 2 C py
161 -11.261781 6 C py 160 10.718693 6 C px
15 10.087971 1 C px 44 9.603725 2 C px
73 7.991597 3 C px 131 7.488326 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264472D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -74.796770 6 C s 43 74.352629 2 C s
16 -32.581600 1 C py 103 -22.912534 4 C py
45 -15.651028 2 C py 161 -14.539945 6 C py
72 12.794103 3 C s 130 -12.462953 5 C s
131 -12.147406 5 C px 73 11.727363 3 C px
Vector 71 Occ=0.000000D+00 E= 2.320888D-01
MO Center= -4.8D-01, -2.1D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -3.634234 2 C pz 162 -3.575685 6 C pz
17 3.557170 1 C pz 75 2.884672 3 C pz
133 2.878970 5 C pz 15 1.819664 1 C px
104 -1.799230 4 C pz 160 -1.601047 6 C px
44 -1.497802 2 C px 131 1.316194 5 C px
Vector 72 Occ=0.000000D+00 E= 2.414133D-01
MO Center= -7.2D-01, -4.9D-02, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -65.286275 5 C s 72 63.354093 3 C s
16 -48.482092 1 C py 160 45.869465 6 C px
44 -43.878970 2 C px 73 -36.298997 3 C px
131 35.950309 5 C px 43 -29.694260 2 C s
159 28.559892 6 C s 103 27.078726 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431480D-01
MO Center= 1.7D+00, 9.1D-02, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.526340 1 C s 101 44.087606 4 C s
72 -35.452591 3 C s 130 -31.756704 5 C s
159 -27.499434 6 C s 43 -25.561796 2 C s
102 -22.569908 4 C px 45 12.774555 2 C py
15 12.624490 1 C px 161 -11.603872 6 C py
Vector 74 Occ=0.000000D+00 E= 2.531671D-01
MO Center= 8.5D-01, 4.8D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 85.019540 4 C s 43 -42.658939 2 C s
159 -41.408165 6 C s 73 -19.811786 3 C px
131 -17.712383 5 C px 132 -16.046359 5 C py
160 -14.934872 6 C px 44 -14.666720 2 C px
74 14.258800 3 C py 75 7.264173 3 C pz
Vector 75 Occ=0.000000D+00 E= 2.551036D-01
MO Center= 1.6D+00, 8.1D-02, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.456883 4 C s 43 -12.634390 2 C s
159 -12.418462 6 C s 75 5.370137 3 C pz
133 5.368288 5 C pz 160 -4.720675 6 C px
44 -4.657188 2 C px 132 -4.273342 5 C py
73 -4.155545 3 C px 74 3.953213 3 C py
Vector 76 Occ=0.000000D+00 E= 2.621511D-01
MO Center= -2.0D-01, -7.6D-03, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.171291 1 C s 102 -5.130770 4 C px
264 -4.191166 11 H s 274 -4.162883 12 H s
101 3.351367 4 C s 74 3.016771 3 C py
73 2.952272 3 C px 130 2.919872 5 C s
244 -2.930858 9 H s 131 2.911992 5 C px
Vector 77 Occ=0.000000D+00 E= 2.877494D-01
MO Center= 1.9D+00, 1.0D-01, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.839734 1 C s 101 29.742434 4 C s
130 -25.398765 5 C s 72 -24.122164 3 C s
102 -22.350108 4 C px 159 -16.280706 6 C s
43 -16.178011 2 C s 15 14.045987 1 C px
131 12.918868 5 C px 73 11.677640 3 C px
Vector 78 Occ=0.000000D+00 E= 3.036678D-01
MO Center= -4.4D-01, -2.5D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 41.098274 1 C py 72 -39.715294 3 C s
130 39.496718 5 C s 160 -29.979138 6 C px
44 28.659454 2 C px 159 23.635151 6 C s
43 -23.477897 2 C s 45 15.008442 2 C py
132 -13.267930 5 C py 46 -12.863776 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.131151D-01
MO Center= -1.4D+00, -8.5D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.090464 1 C s 101 -30.374759 4 C s
130 -21.473866 5 C s 72 -19.901079 3 C s
159 17.229978 6 C s 43 16.664164 2 C s
45 14.737346 2 C py 160 14.611595 6 C px
73 14.087854 3 C px 161 -13.952279 6 C py
Vector 80 Occ=0.000000D+00 E= 3.185828D-01
MO Center= 1.8D+00, 1.2D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.882525 3 C s 130 -53.902887 5 C s
16 -39.318315 1 C py 160 36.246799 6 C px
44 -34.988890 2 C px 73 -31.952887 3 C px
131 30.060039 5 C px 45 -20.343804 2 C py
43 -18.694124 2 C s 159 17.879117 6 C s
Vector 81 Occ=0.000000D+00 E= 3.244833D-01
MO Center= -1.6D+00, -6.3D-02, 7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.332116 4 C s 43 -17.418333 2 C s
159 -17.449751 6 C s 15 15.392057 1 C px
14 14.188431 1 C s 244 10.306067 9 H s
72 -8.562250 3 C s 130 -7.922030 5 C s
97 -7.825902 4 C s 44 -7.609964 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279966D-01
MO Center= -1.4D-01, -5.1D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.894018 4 C s 132 -12.084700 5 C py
74 11.776249 3 C py 43 -11.591491 2 C s
159 -11.001669 6 C s 161 9.123180 6 C py
45 -8.662604 2 C py 264 -7.123532 11 H s
274 -7.120498 12 H s 72 7.071193 3 C s
Vector 83 Occ=0.000000D+00 E= 3.313867D-01
MO Center= -7.7D-01, -8.3D-03, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.129301 6 C s 43 13.756980 2 C s
44 11.536567 2 C px 161 -11.271059 6 C py
160 -10.762906 6 C px 45 -10.620197 2 C py
103 -10.149105 4 C py 254 9.065805 10 H s
284 -8.871936 13 H s 131 -7.354538 5 C px
Vector 84 Occ=0.000000D+00 E= 3.414025D-01
MO Center= 2.1D+00, 1.0D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.099017 7 O pz 14 2.374001 1 C s
101 2.189133 4 C s 221 -2.015233 8 Na pz
189 1.774239 7 O px 237 1.223534 8 Na dxz
72 -1.163635 3 C s 224 1.160758 8 Na pz
102 -1.139806 4 C px 159 -1.100486 6 C s
Vector 85 Occ=0.000000D+00 E= 3.435093D-01
MO Center= 3.5D-01, -4.0D-03, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.180441 2 C s 159 -45.581972 6 C s
130 31.849521 5 C s 72 -31.535807 3 C s
131 -30.284022 5 C px 73 30.060093 3 C px
103 -27.353707 4 C py 44 24.655391 2 C px
160 -24.551486 6 C px 16 16.645239 1 C py
Vector 86 Occ=0.000000D+00 E= 3.586755D-01
MO Center= 2.3D+00, 1.3D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.332112 1 C s 72 -16.146100 3 C s
130 -15.623414 5 C s 101 12.148201 4 C s
15 7.361711 1 C px 45 7.368778 2 C py
73 7.376575 3 C px 97 6.936004 4 C s
131 6.967156 5 C px 161 -6.920352 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732528D-01
MO Center= -6.3D-01, -3.2D-02, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.386895 1 C s 101 27.914814 4 C s
72 -24.539467 3 C s 130 -24.610621 5 C s
15 22.474151 1 C px 43 -12.658741 2 C s
159 -12.627389 6 C s 45 12.385362 2 C py
161 -12.396940 6 C py 244 10.920521 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859202D-01
MO Center= -9.2D-01, -5.0D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.333057 6 C s 43 22.187653 2 C s
103 -16.980654 4 C py 131 -16.930639 5 C px
73 15.882078 3 C px 72 -11.960545 3 C s
130 11.875132 5 C s 44 10.537114 2 C px
74 10.520967 3 C py 160 -10.029596 6 C px
Vector 89 Occ=0.000000D+00 E= 4.128950D-01
MO Center= 4.9D-01, 2.4D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.572090 4 C s 14 12.535353 1 C s
188 -5.827480 7 O s 161 -5.261625 6 C py
45 5.120215 2 C py 130 -4.081687 5 C s
72 -4.020011 3 C s 254 -3.708025 10 H s
284 -3.700891 13 H s 10 3.514271 1 C s
Vector 90 Occ=0.000000D+00 E= 4.165623D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.323545 4 C s 159 -1.508189 6 C s
43 -1.295654 2 C s 191 -1.283433 7 O pz
14 -1.231727 1 C s 218 1.209865 8 Na pz
104 0.974165 4 C pz 208 -0.954476 8 Na s
97 0.825320 4 C s 219 -0.715480 8 Na px
Vector 91 Occ=0.000000D+00 E= 4.192949D-01
MO Center= -3.6D-01, -1.7D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.661483 2 C s 159 -10.380868 6 C s
161 -8.203361 6 C py 45 -8.025317 2 C py
68 -4.629845 3 C s 126 4.646877 5 C s
103 -4.327526 4 C py 254 4.239127 10 H s
284 -4.253769 13 H s 39 -2.945300 2 C s
Vector 92 Occ=0.000000D+00 E= 4.362364D-01
MO Center= 2.5D-01, 1.7D-02, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.253604 4 C s 14 18.834624 1 C s
43 -16.377697 2 C s 159 -15.885070 6 C s
102 -10.081440 4 C px 188 -8.885400 7 O s
130 -8.129870 5 C s 72 -6.741216 3 C s
189 6.568318 7 O px 208 -6.314035 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.473063D-01
MO Center= -2.3D-01, -1.2D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.515171 1 C s 101 21.040328 4 C s
102 -10.068933 4 C px 159 -9.148876 6 C s
15 9.037114 1 C px 43 -8.921413 2 C s
72 -8.552478 3 C s 130 -8.068667 5 C s
161 -6.793028 6 C py 45 6.549378 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536905D-01
MO Center= 1.8D+00, 8.6D-02, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.525965 3 C s 130 -28.251823 5 C s
16 -20.050642 1 C py 160 18.639148 6 C px
73 -18.051739 3 C px 44 -17.580620 2 C px
131 17.510043 5 C px 159 12.548000 6 C s
43 -12.140600 2 C s 45 -11.135020 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748097D-01
MO Center= 5.5D-02, 1.7D-03, 8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.946270 4 C s 14 25.668962 1 C s
102 -17.853639 4 C px 43 -14.854837 2 C s
159 -14.813842 6 C s 72 -9.805152 3 C s
130 -9.735193 5 C s 104 7.774486 4 C pz
161 -5.865028 6 C py 45 5.563211 2 C py
Vector 96 Occ=0.000000D+00 E= 4.876997D-01
MO Center= -6.6D-01, -3.4D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.335504 3 C s 130 -12.241541 5 C s
16 -9.353222 1 C py 160 6.976299 6 C px
44 -6.456725 2 C px 43 6.346565 2 C s
159 -6.368305 6 C s 45 -5.532513 2 C py
39 -5.122161 2 C s 155 5.109736 6 C s
Vector 97 Occ=0.000000D+00 E= 5.123070D-01
MO Center= -1.1D+00, -5.1D-02, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.685540 1 C s 97 8.879037 4 C s
188 -6.162004 7 O s 72 -5.561806 3 C s
130 -5.451538 5 C s 10 -5.066904 1 C s
243 -4.007992 9 H s 244 -3.875966 9 H s
45 3.121415 2 C py 68 3.108194 3 C s
center of mass
--------------
x = 0.59877669 y = 0.03109526 z = -0.09904428
moments of inertia (a.u.)
------------------
620.068105575839 -63.969635541221 688.807812167644
-63.969635541221 1866.772444325025 36.659311489001
688.807812167644 36.659311489001 1879.198819909337
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.809113 -10.760851 -10.760851 25.330815
1 0 1 0 0.204698 -0.559847 -0.559847 1.324392
1 0 0 1 -1.710966 -0.221868 -0.221868 -1.267231
2 2 0 0 -5.665787 -409.454976 -409.454976 813.244165
2 1 1 0 1.496723 -15.199448 -15.199448 31.895620
2 1 0 1 -13.591064 170.209193 170.209193 -354.009450
2 0 2 0 -33.922596 -112.243070 -112.243070 190.563544
2 0 1 1 -0.732699 9.105434 9.105434 -18.943567
2 0 0 2 -31.764402 -93.813894 -93.813894 155.863386
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.077158 -0.204730 1.950996 -0.000052 -0.000090 0.000375
2 C -2.960063 2.117025 1.403141 -0.000049 0.000190 -0.000054
3 C -0.558610 2.246660 0.355016 0.000283 -0.000404 -0.000178
4 C 0.842634 0.039852 -0.194821 -0.001151 0.000021 0.000297
5 C -0.324986 -2.295058 0.374757 -0.000199 0.000146 -0.000054
6 C -2.727137 -2.403980 1.422322 0.000145 -0.000042 -0.000189
7 O 3.116493 0.152100 -1.179647 0.000823 0.000027 -0.000184
8 Na 6.518456 0.339762 -2.728231 0.000037 0.000010 -0.000034
9 H -5.951237 -0.298354 2.759221 -0.000062 -0.000027 -0.000210
10 H -3.972608 3.851318 1.801615 0.000120 0.000025 0.000068
11 H 0.294556 4.060287 -0.060915 -0.000045 0.000087 0.000027
12 H 0.714334 -4.012472 -0.025265 0.000106 0.000070 0.000017
13 H -3.557273 -4.229182 1.837372 0.000043 -0.000013 0.000119
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 164.92 |
----------------------------------------
| WALL | 0.15 | 165.25 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 33 -469.30322484 -1.3D-05 0.00057 0.00010 0.00749 0.02666 32853.6
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39392 0.00011
2 Stretch 1 6 1.39393 0.00002
3 Stretch 1 9 1.08115 -0.00003
4 Stretch 2 3 1.38826 0.00002
5 Stretch 2 10 1.08343 -0.00003
6 Stretch 3 4 1.41359 -0.00030
7 Stretch 3 11 1.08322 0.00005
8 Stretch 4 5 1.41396 -0.00013
9 Stretch 4 7 1.31263 0.00057
10 Stretch 4 8 3.29296 0.00031
11 Stretch 5 6 1.38798 -0.00011
12 Stretch 5 12 1.08316 -0.00001
13 Stretch 6 13 1.08355 0.00002
14 Stretch 7 8 1.98047 -0.00026
15 Bend 1 2 3 120.98772 -0.00007
16 Bend 1 2 10 119.76291 0.00008
17 Bend 1 6 5 120.98813 -0.00003
18 Bend 1 6 13 119.71923 0.00002
19 Bend 2 1 6 118.47682 -0.00013
20 Bend 2 1 9 120.77546 0.00008
21 Bend 2 3 4 121.43868 0.00005
22 Bend 2 3 11 120.43027 -0.00007
23 Bend 3 2 10 119.24925 -0.00001
24 Bend 3 4 5 116.66683 0.00009
25 Bend 3 4 7 121.68125 -0.00004
26 Bend 3 4 8 121.49553 -0.00005
27 Bend 4 3 11 118.13094 0.00002
28 Bend 4 5 6 121.44181 0.00009
29 Bend 4 5 12 118.01159 -0.00011
30 Bend 4 7 8 178.90721 -0.00003
31 Bend 4 8 7 0.43558 0.00002
32 Bend 5 4 7 121.65174 -0.00004
33 Bend 5 4 8 121.83490 -0.00004
34 Bend 5 6 13 119.29244 0.00002
35 Bend 6 1 9 120.74709 0.00005
36 Bend 6 5 12 120.54632 0.00001
37 Bend 7 4 8 0.65721 0.00002
38 Torsion 1 2 3 4 -0.02047 -0.00000
39 Torsion 1 2 3 11 -179.89397 0.00001
40 Torsion 1 6 5 4 0.00574 -0.00000
41 Torsion 1 6 5 12 179.81127 -0.00003
42 Torsion 2 1 6 5 0.00795 0.00000
43 Torsion 2 1 6 13 179.84446 -0.00003
44 Torsion 2 3 4 5 0.03280 0.00000
45 Torsion 2 3 4 7 -179.81772 0.00004
46 Torsion 2 3 4 8 179.44220 0.00002
47 Torsion 3 2 1 6 -0.00068 0.00000
48 Torsion 3 2 1 9 -179.71504 0.00004
49 Torsion 3 4 5 6 -0.02553 -0.00000
50 Torsion 3 4 5 12 -179.83583 0.00003
51 Torsion 3 4 7 8 -73.77937 -0.00002
52 Torsion 3 4 8 7 106.60830 -0.00001
53 Torsion 4 3 2 10 179.85483 -0.00002
54 Torsion 4 5 6 13 -179.83146 0.00003
55 Torsion 5 4 3 11 179.90912 -0.00001
56 Torsion 5 4 7 8 106.37755 0.00002
57 Torsion 5 4 8 7 -74.01293 0.00001
58 Torsion 5 6 1 9 179.72240 -0.00004
59 Torsion 6 1 2 10 -179.87535 0.00002
60 Torsion 6 5 4 7 179.82504 -0.00003
61 Torsion 6 5 4 8 -179.43277 -0.00001
62 Torsion 7 4 3 11 0.05860 0.00002
63 Torsion 7 4 5 12 0.01473 -0.00001
64 Torsion 8 4 3 11 -0.68148 -0.00000
65 Torsion 8 4 5 12 0.75693 0.00001
66 Torsion 9 1 2 10 0.41029 0.00006
67 Torsion 9 1 6 13 -0.44110 -0.00007
68 Torsion 10 2 3 11 -0.01867 -0.00000
69 Torsion 12 5 6 13 -0.02592 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70769E-07
Largest S eigenvalue : 6.30204E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.71D-07 6.30D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 32774.6
Time prior to 1st pass: 32774.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032241990 -8.04D+02 5.84D-05 2.17D-05 32838.7
d= 0,ls=0.0,diis 2 -469.3032262100 -2.01D-06 9.65D-06 1.04D-05 32902.8
d= 0,ls=0.0,diis 3 -469.3032263901 -1.80D-07 5.85D-06 8.45D-06 32966.9
Total DFT energy = -469.303226390134
One electron energy = -1310.606225188450
Coulomb energy = 563.991857831101
Exchange-Corr. energy = -57.624082139260
Nuclear repulsion energy = 334.935223106474
Numeric. integr. density = 60.000005422237
Total iterative time = 192.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246600D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658520 8 Na s 207 0.455467 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183485D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.579103 8 Na pz 212 0.432208 8 Na pz
213 0.259361 8 Na px 210 0.193548 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183371D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633659 8 Na py 211 0.473066 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181549D+00
MO Center= 3.4D+00, 1.8D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.573961 8 Na px 210 0.430045 8 Na px
215 -0.257765 8 Na pz 212 -0.193146 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371858D-01
MO Center= 1.3D+00, 6.3D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474414 7 O s 184 0.372694 7 O s
93 0.200374 4 C s 176 -0.163857 7 O s
Vector 14 Occ=2.000000D+00 E=-7.959926D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234876 2 C s 151 0.234793 6 C s
6 0.232791 1 C s 64 0.180211 3 C s
122 0.180138 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995368D-01
MO Center= -8.7D-01, -4.5D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254398 2 C s 151 -0.254628 6 C s
64 0.246994 3 C s 122 -0.246844 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740600D-01
MO Center= -8.4D-01, -4.3D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289491 1 C s 93 -0.227369 4 C s
64 -0.191293 3 C s 122 -0.191479 5 C s
180 0.164221 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606669D-01
MO Center= -7.7D-01, -4.0D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207270 2 C s 151 -0.207248 6 C s
64 -0.203355 3 C s 122 0.203386 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402567D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240736 4 C s 6 0.218805 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664363D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146760 1 C px 242 -0.133346 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162596D-01
MO Center= -3.0D-01, -1.5D-02, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171843 7 O px 93 0.159604 4 C s
Vector 21 Occ=2.000000D+00 E=-4.142955D-01
MO Center= -7.1D-01, -3.7D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185404 4 C py 8 0.168894 1 C py
152 0.154921 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797573D-01
MO Center= -1.2D-01, -6.2D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204921 7 O px 94 0.187490 4 C px
185 -0.185139 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753201D-01
MO Center= -9.1D-01, -4.8D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.152769 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456747D-01
MO Center= 1.6D-01, 7.2D-03, 2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.198205 4 C pz 183 0.184968 7 O pz
187 0.170381 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184280D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167782 1 C px 152 -0.151927 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070824D-01
MO Center= -7.1D-01, -3.7D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181220 1 C py 37 -0.154023 2 C py
153 -0.150439 6 C py
Vector 27 Occ=2.000000D+00 E=-2.784876D-01
MO Center= -4.0D-01, -2.1D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225090 7 O pz 187 0.216359 7 O pz
9 -0.174129 1 C pz 179 0.155902 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.142235D-01
MO Center= 1.3D+00, 6.2D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386730 7 O py 182 0.375360 7 O py
99 -0.271976 4 C py 178 0.263285 7 O py
190 0.157789 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104438D-01
MO Center= -8.8D-01, -4.5D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185228 2 C pz 154 -0.185273 6 C pz
67 0.181922 3 C pz 125 -0.182005 5 C pz
42 0.155632 2 C pz 158 -0.155695 6 C pz
71 0.153073 3 C pz 129 -0.153145 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598894D-01
MO Center= -1.7D-01, -9.1D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.225948 7 O pz 183 0.218455 7 O pz
9 0.186389 1 C pz 13 0.180756 1 C pz
179 0.151736 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.665035D-02
MO Center= 4.3D+00, 2.3D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092104 8 Na s 209 0.381486 8 Na s
207 -0.208769 8 Na s 97 -0.175236 4 C s
189 -0.174324 7 O px
Vector 32 Occ=0.000000D+00 E=-8.899412D-03
MO Center= 3.9D+00, 2.1D-01, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.255366 2 C s 159 -1.254551 6 C s
264 -0.836241 11 H s 274 0.838160 12 H s
74 0.779188 3 C py 132 0.758775 5 C py
130 -0.738823 5 C s 72 0.733922 3 C s
16 -0.696339 1 C py 45 -0.696006 2 C py
Vector 33 Occ=0.000000D+00 E=-8.252208D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.386550 8 Na pz 221 0.349620 8 Na pz
228 0.317106 8 Na pz 104 -0.281668 4 C pz
102 -0.183745 4 C px 222 0.175342 8 Na px
219 0.150479 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.078550D-03
MO Center= 7.1D+00, 3.8D-01, -3.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.013266 1 C s 102 -1.232165 4 C px
101 1.015036 4 C s 209 0.986302 8 Na s
225 -0.963304 8 Na s 226 -0.822980 8 Na px
130 -0.804795 5 C s 72 -0.790320 3 C s
208 0.647403 8 Na s 161 -0.639364 6 C py
Vector 35 Occ=0.000000D+00 E= 6.297779D-03
MO Center= 6.6D-01, 2.9D-02, -1.9D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.903147 1 C s 225 1.130238 8 Na s
102 -1.113900 4 C px 101 1.067753 4 C s
72 -1.032404 3 C s 130 -1.029841 5 C s
43 -0.914595 2 C s 159 -0.892910 6 C s
15 0.742793 1 C px 226 -0.544314 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828850D-02
MO Center= 3.3D+00, 1.8D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.676785 8 Na py 72 -1.448476 3 C s
130 1.450338 5 C s 223 -1.434264 8 Na py
159 -1.102210 6 C s 43 1.075490 2 C s
73 1.059049 3 C px 131 -1.028547 5 C px
160 -0.925363 6 C px 44 0.881643 2 C px
Vector 37 Occ=0.000000D+00 E= 1.918353D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.538910 8 Na pz 224 -1.196507 8 Na pz
226 0.708752 8 Na px 222 -0.561994 8 Na px
104 0.242513 4 C pz 102 0.171167 4 C px
14 -0.156341 1 C s
Vector 38 Occ=0.000000D+00 E= 2.375196D-02
MO Center= 9.6D-01, 4.8D-02, -3.5D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.335733 1 C s 102 -2.034083 4 C px
222 -1.723399 8 Na px 244 -1.450025 9 H s
72 -1.384202 3 C s 130 -1.364599 5 C s
45 1.196808 2 C py 161 -1.170738 6 C py
209 1.118823 8 Na s 284 -1.052431 13 H s
Vector 39 Occ=0.000000D+00 E= 3.067125D-02
MO Center= -8.2D-01, -4.3D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.585840 3 C pz 133 0.584462 5 C pz
46 0.562925 2 C pz 162 -0.560979 6 C pz
42 0.260948 2 C pz 158 -0.260716 6 C pz
71 -0.257407 3 C pz 129 0.257898 5 C pz
73 -0.253961 3 C px 131 0.254249 5 C px
Vector 40 Occ=0.000000D+00 E= 3.525191D-02
MO Center= -2.6D-01, 2.5D-02, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.955480 2 C s 159 -3.928408 6 C s
264 -3.303382 11 H s 274 3.285964 12 H s
254 -3.114579 10 H s 284 3.047782 13 H s
16 -2.674643 1 C py 130 -2.509865 5 C s
72 2.493108 3 C s 44 -2.437197 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671632D-02
MO Center= 1.2D+00, 3.9D-02, -4.7D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.258395 1 C s 244 -3.054278 9 H s
284 -2.211306 13 H s 254 -2.117824 10 H s
159 1.925984 6 C s 43 1.790370 2 C s
222 1.737211 8 Na px 226 -1.722477 8 Na px
161 -1.605917 6 C py 45 1.587135 2 C py
Vector 42 Occ=0.000000D+00 E= 4.771604D-02
MO Center= -3.1D-01, -2.1D-02, 2.4D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.619598 4 C s 14 8.413586 1 C s
15 6.272947 1 C px 43 -5.593611 2 C s
159 -5.558358 6 C s 264 -5.413064 11 H s
274 -5.390758 12 H s 244 5.229766 9 H s
74 4.261954 3 C py 132 -4.091428 5 C py
Vector 43 Occ=0.000000D+00 E= 5.157757D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.776081 1 C pz 104 0.516367 4 C pz
224 0.486428 8 Na pz 162 -0.407024 6 C pz
46 -0.403435 2 C pz 100 0.360557 4 C pz
15 0.333283 1 C px 133 -0.324268 5 C pz
75 -0.317585 3 C pz 13 0.299334 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865420D-02
MO Center= -6.8D-01, -3.6D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.997406 2 C s 159 -9.993486 6 C s
264 -7.349140 11 H s 274 7.336056 12 H s
131 -7.007381 5 C px 73 6.537970 3 C px
103 -6.413821 4 C py 254 5.557821 10 H s
284 -5.508854 13 H s 44 4.940652 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207711D-02
MO Center= 2.3D+00, 1.1D-01, -9.6D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.478847 1 C s 101 6.244043 4 C s
102 -5.473802 4 C px 244 4.277222 9 H s
15 4.225843 1 C px 130 -4.204138 5 C s
72 -4.172304 3 C s 284 -3.627398 13 H s
161 -3.544402 6 C py 254 -3.557112 10 H s
Vector 46 Occ=0.000000D+00 E= 7.939899D-02
MO Center= 3.9D+00, 2.2D-01, -1.7D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.811156 8 Na py 43 2.658234 2 C s
159 -2.584733 6 C s 72 -1.829218 3 C s
130 1.752643 5 C s 220 1.668083 8 Na py
73 1.489269 3 C px 227 1.395201 8 Na py
131 -1.375567 5 C px 132 -1.046081 5 C py
Vector 47 Occ=0.000000D+00 E= 8.121600D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.322981 8 Na pz 221 -1.466419 8 Na pz
228 -1.222033 8 Na pz 222 1.052531 8 Na px
219 -0.650589 8 Na px 104 -0.606643 4 C pz
226 -0.552952 8 Na px 191 0.303428 7 O pz
102 -0.253106 4 C px 75 0.189826 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183279D-02
MO Center= 7.1D-02, 1.7D-04, 4.6D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752821 1 C s 254 -5.568763 10 H s
284 -5.572567 13 H s 244 5.348490 9 H s
72 -5.043126 3 C s 130 -5.034249 5 C s
264 4.652011 11 H s 274 4.658645 12 H s
45 4.421191 2 C py 161 -4.424722 6 C py
Vector 49 Occ=0.000000D+00 E= 9.345851D-02
MO Center= 4.0D-01, 2.3D-02, 7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.843652 1 C s 102 -7.284725 4 C px
130 -5.754729 5 C s 72 -5.664470 3 C s
131 3.336934 5 C px 73 3.190244 3 C px
104 3.204527 4 C pz 43 -2.777879 2 C s
159 -2.761086 6 C s 208 2.545835 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665871D-02
MO Center= -1.2D+00, -5.7D-02, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.972248 4 C s 17 0.907705 1 C pz
14 -0.766593 1 C s 224 -0.462304 8 Na pz
75 0.458010 3 C pz 133 0.459694 5 C pz
43 0.409648 2 C s 159 0.381618 6 C s
221 0.331188 8 Na pz 104 -0.278534 4 C pz
Vector 51 Occ=0.000000D+00 E= 1.052268D-01
MO Center= 3.1D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.868693 1 C s 101 13.571495 4 C s
43 -7.263966 2 C s 159 -7.150548 6 C s
102 -6.910586 4 C px 72 -5.799682 3 C s
130 -5.771353 5 C s 209 3.968003 8 Na s
15 3.664997 1 C px 161 -3.211913 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111196D-01
MO Center= -3.7D-01, -2.1D-02, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.823213 3 C pz 133 -0.811113 5 C pz
162 -0.423162 6 C pz 46 0.412646 2 C pz
73 0.389010 3 C px 131 -0.370829 5 C px
239 0.307620 8 Na dyz 160 -0.271993 6 C px
44 0.263197 2 C px 71 -0.246071 3 C pz
Vector 53 Occ=0.000000D+00 E= 1.217067D-01
MO Center= 1.2D-01, 7.6D-03, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.148151 2 C pz 162 1.137816 6 C pz
133 -1.072631 5 C pz 75 -1.055928 3 C pz
14 1.019896 1 C s 102 -0.664478 4 C px
224 0.592248 8 Na pz 160 0.563815 6 C px
191 0.548856 7 O pz 44 0.518140 2 C px
Vector 54 Occ=0.000000D+00 E= 1.306120D-01
MO Center= -7.8D-01, -5.6D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.468695 2 C px 160 -3.420005 6 C px
103 -3.069928 4 C py 130 2.895549 5 C s
72 -2.694996 3 C s 43 2.428058 2 C s
159 -1.993721 6 C s 254 1.583307 10 H s
46 -1.502881 2 C pz 284 -1.508836 13 H s
Vector 55 Occ=0.000000D+00 E= 1.363989D-01
MO Center= -7.2D-01, -2.5D-02, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.860478 4 C s 43 -19.706192 2 C s
159 -19.688111 6 C s 15 8.171291 1 C px
132 -7.563568 5 C py 14 7.177118 1 C s
244 7.212323 9 H s 74 6.978813 3 C py
73 -6.486411 3 C px 131 -5.717770 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464794D-01
MO Center= -4.1D-01, -3.4D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.670673 1 C s 101 29.006641 4 C s
72 -19.809437 3 C s 130 -19.531549 5 C s
102 -13.475125 4 C px 159 -13.144786 6 C s
43 -12.896338 2 C s 15 12.703396 1 C px
45 10.873721 2 C py 161 -10.907001 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469622D-01
MO Center= 5.0D-01, 2.9D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.668976 2 C pz 162 -1.646612 6 C pz
75 -1.432061 3 C pz 133 1.351632 5 C pz
239 -0.890567 8 Na dyz 44 0.788867 2 C px
160 -0.745359 6 C px 159 -0.630282 6 C s
43 0.493055 2 C s 236 -0.409795 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479728D-01
MO Center= -1.4D+00, 1.6D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.913948 1 C py 44 8.836356 2 C px
160 -8.492975 6 C px 72 -8.257516 3 C s
130 8.185728 5 C s 254 7.264484 10 H s
284 -7.085818 13 H s 43 -4.855172 2 C s
132 -4.727754 5 C py 274 -4.634359 12 H s
Vector 59 Occ=0.000000D+00 E= 1.486158D-01
MO Center= -2.1D+00, -1.7D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.883400 1 C px 244 7.921449 9 H s
159 -5.999285 6 C s 43 -5.949530 2 C s
101 5.063103 4 C s 130 -4.962837 5 C s
14 4.558164 1 C s 72 -4.416237 3 C s
74 3.923155 3 C py 17 -3.836846 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575303D-01
MO Center= -3.4D-01, 2.0D-02, 2.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.106006 2 C s 159 -46.187724 6 C s
131 -25.286031 5 C px 73 25.042463 3 C px
103 -21.344796 4 C py 130 19.077538 5 C s
72 -18.963816 3 C s 44 16.648873 2 C px
160 -16.304219 6 C px 264 -11.112954 11 H s
Vector 61 Occ=0.000000D+00 E= 1.602112D-01
MO Center= 2.3D-01, -2.7D-02, 2.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.691544 1 C s 15 9.405235 1 C px
101 8.333827 4 C s 274 -7.320095 12 H s
264 -7.141156 11 H s 131 6.975413 5 C px
73 5.997406 3 C px 244 5.725494 9 H s
102 -5.179696 4 C px 74 4.641224 3 C py
Vector 62 Occ=0.000000D+00 E= 1.602907D-01
MO Center= -7.2D-01, -3.5D-02, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.024730 4 C pz 15 2.528831 1 C px
14 2.083384 1 C s 17 1.852814 1 C pz
75 -1.798557 3 C pz 133 -1.773930 5 C pz
101 1.293487 4 C s 264 -1.104831 11 H s
46 -1.094813 2 C pz 274 -1.054367 12 H s
Vector 63 Occ=0.000000D+00 E= 1.686363D-01
MO Center= -6.9D-01, -3.6D-02, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.162449 3 C py 43 3.145331 2 C s
159 -3.082114 6 C s 132 -2.991735 5 C py
103 2.760520 4 C py 68 -2.047657 3 C s
126 2.043321 5 C s 131 1.988761 5 C px
73 -1.603365 3 C px 39 -1.529088 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702847D-01
MO Center= -5.4D-01, -3.9D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.920991 4 C pz 75 -4.771138 3 C pz
133 -4.791984 5 C pz 162 4.219714 6 C pz
46 4.194150 2 C pz 17 -4.108008 1 C pz
102 2.720254 4 C px 131 -2.244039 5 C px
73 -2.212478 3 C px 15 -1.979093 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836865D-01
MO Center= -5.5D-01, -8.2D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.116739 3 C py 132 9.973641 5 C py
161 -9.647865 6 C py 45 -8.996566 2 C py
103 -8.325895 4 C py 274 7.374556 12 H s
264 -7.233993 11 H s 43 5.155582 2 C s
284 -5.175275 13 H s 254 5.032169 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871073D-01
MO Center= -3.4D-01, 3.6D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.558846 1 C s 101 -14.992439 4 C s
72 -11.331475 3 C s 130 -11.317493 5 C s
45 9.486663 2 C py 161 -8.523207 6 C py
43 8.065835 2 C s 132 7.895983 5 C py
74 -7.810249 3 C py 159 7.744536 6 C s
Vector 67 Occ=0.000000D+00 E= 1.923573D-01
MO Center= 1.5D+00, 8.1D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.898326 3 C pz 133 -1.870667 5 C pz
46 -1.501405 2 C pz 162 1.473219 6 C pz
239 -1.290773 8 Na dyz 160 0.956364 6 C px
44 -0.940730 2 C px 73 0.630061 3 C px
131 -0.592336 5 C px 236 -0.585566 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962477D-01
MO Center= -1.7D+00, -9.1D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.008731 4 C s 14 -14.519429 1 C s
44 -11.545153 2 C px 160 -11.255785 6 C px
15 8.879510 1 C px 43 -8.209486 2 C s
244 8.182618 9 H s 254 -8.055309 10 H s
284 -8.058567 13 H s 159 -7.958548 6 C s
Vector 69 Occ=0.000000D+00 E= 2.196103D-01
MO Center= -1.6D-01, -3.1D-03, 1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.201191 1 C s 72 -29.876094 3 C s
130 -29.605665 5 C s 45 12.303781 2 C py
161 -11.269714 6 C py 160 10.728856 6 C px
15 10.086551 1 C px 44 9.591879 2 C px
73 7.985949 3 C px 131 7.495252 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264290D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -74.853577 6 C s 43 74.392465 2 C s
16 -32.526185 1 C py 103 -23.009113 4 C py
45 -15.622589 2 C py 161 -14.479481 6 C py
72 12.869844 3 C s 130 -12.418782 5 C s
131 -12.250956 5 C px 73 11.790030 3 C px
Vector 71 Occ=0.000000D+00 E= 2.320884D-01
MO Center= -4.8D-01, -2.1D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -3.645002 2 C pz 162 -3.592551 6 C pz
17 3.530025 1 C pz 75 2.865413 3 C pz
133 2.858993 5 C pz 15 1.884450 1 C px
104 -1.750432 4 C pz 160 -1.552743 6 C px
44 -1.475313 2 C px 14 1.465667 1 C s
Vector 72 Occ=0.000000D+00 E= 2.414242D-01
MO Center= -7.2D-01, -5.0D-02, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -65.347893 5 C s 72 63.351804 3 C s
16 -48.513309 1 C py 160 45.890720 6 C px
44 -43.888105 2 C px 73 -36.267085 3 C px
131 35.942508 5 C px 43 -29.590335 2 C s
159 28.450490 6 C s 103 27.034260 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431263D-01
MO Center= 1.7D+00, 9.2D-02, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.517930 1 C s 101 43.967323 4 C s
72 -35.589181 3 C s 130 -31.667141 5 C s
159 -27.457334 6 C s 43 -25.418669 2 C s
102 -22.528244 4 C px 45 12.781484 2 C py
15 12.600210 1 C px 161 -11.607784 6 C py
Vector 74 Occ=0.000000D+00 E= 2.531476D-01
MO Center= 8.6D-01, 4.9D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 84.830636 4 C s 43 -42.588375 2 C s
159 -41.246506 6 C s 73 -19.849978 3 C px
131 -17.662222 5 C px 132 -15.980713 5 C py
160 -14.871137 6 C px 44 -14.689571 2 C px
74 14.239408 3 C py 75 7.259733 3 C pz
Vector 75 Occ=0.000000D+00 E= 2.551027D-01
MO Center= 1.6D+00, 8.1D-02, -8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.030054 4 C s 43 -12.916117 2 C s
159 -12.698986 6 C s 75 5.369412 3 C pz
133 5.375167 5 C pz 160 -4.812811 6 C px
44 -4.716346 2 C px 132 -4.399366 5 C py
73 -4.172247 3 C px 74 4.076849 3 C py
Vector 76 Occ=0.000000D+00 E= 2.621952D-01
MO Center= -2.1D-01, -7.3D-03, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.995254 1 C s 102 -5.058495 4 C px
264 -4.179832 11 H s 274 -4.146486 12 H s
101 3.334136 4 C s 74 3.014085 3 C py
130 2.975382 5 C s 244 -2.944360 9 H s
73 2.889369 3 C px 131 2.853401 5 C px
Vector 77 Occ=0.000000D+00 E= 2.877875D-01
MO Center= 1.9D+00, 1.0D-01, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.961921 1 C s 101 29.782639 4 C s
130 -25.490665 5 C s 72 -24.151832 3 C s
102 -22.382891 4 C px 159 -16.280265 6 C s
43 -16.158972 2 C s 15 14.041802 1 C px
131 12.971705 5 C px 73 11.641380 3 C px
Vector 78 Occ=0.000000D+00 E= 3.036806D-01
MO Center= -4.3D-01, -2.4D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.995719 1 C py 72 -39.644637 3 C s
130 39.426860 5 C s 160 -29.901596 6 C px
44 28.565559 2 C px 43 -23.579317 2 C s
159 23.645297 6 C s 45 14.945595 2 C py
132 -13.222822 5 C py 46 -12.785174 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132457D-01
MO Center= -1.4D+00, -8.6D-02, 6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.889711 1 C s 101 -30.636316 4 C s
130 -21.413368 5 C s 72 -19.812239 3 C s
159 17.388192 6 C s 43 16.759639 2 C s
45 14.708184 2 C py 160 14.653153 6 C px
73 14.066899 3 C px 161 -13.922361 6 C py
Vector 80 Occ=0.000000D+00 E= 3.184915D-01
MO Center= 1.8D+00, 1.2D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.068058 3 C s 130 -54.000179 5 C s
16 -39.476336 1 C py 160 36.319771 6 C px
44 -35.111866 2 C px 73 -31.963494 3 C px
131 30.000759 5 C px 45 -20.411511 2 C py
43 -18.489646 2 C s 159 17.651671 6 C s
Vector 81 Occ=0.000000D+00 E= 3.245344D-01
MO Center= -1.6D+00, -6.5D-02, 7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.285144 4 C s 43 -17.356530 2 C s
159 -17.421153 6 C s 15 15.326770 1 C px
14 14.124292 1 C s 244 10.262795 9 H s
72 -8.487711 3 C s 130 -7.903596 5 C s
97 -7.852761 4 C s 44 -7.619259 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279550D-01
MO Center= -1.4D-01, -4.3D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.484587 4 C s 132 -11.990541 5 C py
74 11.701833 3 C py 43 -11.272852 2 C s
159 -10.906407 6 C s 161 9.069498 6 C py
45 -8.744550 2 C py 264 -7.122367 11 H s
274 -7.097244 12 H s 72 7.056198 3 C s
Vector 83 Occ=0.000000D+00 E= 3.313826D-01
MO Center= -7.6D-01, -1.6D-02, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.897106 6 C s 43 13.708750 2 C s
44 11.514879 2 C px 161 -11.318674 6 C py
160 -10.681964 6 C px 45 -10.571294 2 C py
103 -10.094656 4 C py 254 9.033716 10 H s
284 -8.886940 13 H s 131 -7.256530 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413304D-01
MO Center= 2.1D+00, 1.0D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.085885 7 O pz 14 2.639078 1 C s
221 -2.019493 8 Na pz 101 1.971445 4 C s
189 1.805797 7 O px 237 1.226786 8 Na dxz
72 -1.213463 3 C s 130 -1.161796 5 C s
224 1.158557 8 Na pz 102 -1.151894 4 C px
Vector 85 Occ=0.000000D+00 E= 3.435037D-01
MO Center= 3.5D-01, -3.9D-03, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.257804 2 C s 159 -45.615194 6 C s
130 31.926593 5 C s 72 -31.650718 3 C s
131 -30.352787 5 C px 73 30.182391 3 C px
103 -27.427802 4 C py 44 24.767569 2 C px
160 -24.639828 6 C px 16 16.741251 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585762D-01
MO Center= 2.3D+00, 1.3D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.306139 1 C s 72 -16.177788 3 C s
130 -15.590298 5 C s 101 12.191739 4 C s
15 7.346716 1 C px 45 7.368322 2 C py
73 7.362254 3 C px 97 6.930084 4 C s
131 6.942548 5 C px 161 -6.929531 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732372D-01
MO Center= -6.4D-01, -3.4D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.495264 1 C s 101 28.067127 4 C s
72 -24.639354 3 C s 130 -24.625022 5 C s
15 22.521546 1 C px 43 -12.698201 2 C s
159 -12.692552 6 C s 45 12.385425 2 C py
161 -12.429759 6 C py 244 10.943341 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859703D-01
MO Center= -9.2D-01, -4.9D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.105619 2 C s 159 -22.210515 6 C s
103 -16.947804 4 C py 131 -16.886675 5 C px
73 15.857314 3 C px 72 -11.914609 3 C s
130 11.856254 5 C s 44 10.533462 2 C px
74 10.501392 3 C py 160 -10.019316 6 C px
Vector 89 Occ=0.000000D+00 E= 4.128737D-01
MO Center= 4.9D-01, 2.4D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.660356 4 C s 14 12.528741 1 C s
188 -5.856780 7 O s 161 -5.246035 6 C py
45 5.137723 2 C py 72 -4.042214 3 C s
130 -4.061540 5 C s 254 -3.719752 10 H s
284 -3.695147 13 H s 10 3.528341 1 C s
Vector 90 Occ=0.000000D+00 E= 4.164589D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.836500 4 C s 159 -1.699129 6 C s
43 -1.602869 2 C s 191 -1.311417 7 O pz
218 1.207671 8 Na pz 104 1.032699 4 C pz
208 -1.019974 8 Na s 97 0.909933 4 C s
14 -0.798034 1 C s 102 -0.765373 4 C px
Vector 91 Occ=0.000000D+00 E= 4.192766D-01
MO Center= -3.5D-01, -1.6D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.664409 2 C s 159 -10.421112 6 C s
161 -8.208093 6 C py 45 -8.003488 2 C py
68 -4.632938 3 C s 126 4.631575 5 C s
103 -4.364867 4 C py 284 -4.271995 13 H s
254 4.237798 10 H s 39 -2.940316 2 C s
Vector 92 Occ=0.000000D+00 E= 4.362547D-01
MO Center= 2.6D-01, 1.7D-02, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.220015 4 C s 14 18.811772 1 C s
43 -16.366724 2 C s 159 -15.849423 6 C s
102 -10.115402 4 C px 188 -8.865938 7 O s
130 -8.134572 5 C s 72 -6.746803 3 C s
189 6.566887 7 O px 208 -6.307524 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476197D-01
MO Center= -2.3D-01, -1.2D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.387972 1 C s 101 20.879079 4 C s
102 -9.976276 4 C px 159 -9.080866 6 C s
15 8.995254 1 C px 43 -8.790429 2 C s
72 -8.580908 3 C s 130 -7.950169 5 C s
161 -6.750462 6 C py 45 6.538252 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536322D-01
MO Center= 1.8D+00, 8.6D-02, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.534376 3 C s 130 -28.266329 5 C s
16 -20.060902 1 C py 160 18.628955 6 C px
73 -18.037872 3 C px 44 -17.595734 2 C px
131 17.495118 5 C px 159 12.471749 6 C s
43 -12.102892 2 C s 45 -11.138546 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748557D-01
MO Center= 5.3D-02, 2.3D-03, 8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.968115 4 C s 14 25.740158 1 C s
102 -17.887171 4 C px 43 -14.839545 2 C s
159 -14.801328 6 C s 72 -9.845602 3 C s
130 -9.765707 5 C s 104 7.773495 4 C pz
161 -5.901985 6 C py 15 5.565574 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877444D-01
MO Center= -6.6D-01, -3.5D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.344937 3 C s 130 -12.222311 5 C s
16 -9.339481 1 C py 160 6.956483 6 C px
44 -6.442362 2 C px 43 6.389382 2 C s
159 -6.386021 6 C s 45 -5.531508 2 C py
39 -5.119969 2 C s 155 5.110414 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124297D-01
MO Center= -1.1D+00, -5.1D-02, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.598700 1 C s 97 8.887557 4 C s
188 -6.177338 7 O s 72 -5.539612 3 C s
130 -5.418383 5 C s 10 -5.073007 1 C s
243 -4.007175 9 H s 244 -3.882540 9 H s
68 3.117954 3 C s 126 3.128074 5 C s
center of mass
--------------
x = 0.59876708 y = 0.03131813 z = -0.09903730
moments of inertia (a.u.)
------------------
620.443611796660 -64.106663626044 688.980779258929
-64.106663626044 1866.414351233105 36.757875936330
688.980779258929 36.757875936330 1878.645412043207
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.810107 -10.760065 -10.760065 25.330236
1 0 1 0 0.204466 -0.565873 -0.565873 1.336212
1 0 0 1 -1.716529 -0.224929 -0.224929 -1.266671
2 2 0 0 -5.684330 -409.313836 -409.313836 812.943341
2 1 1 0 1.504098 -15.233087 -15.233087 31.970271
2 1 0 1 -13.608862 170.237632 170.237632 -354.084127
2 0 2 0 -33.926682 -112.269151 -112.269151 190.611620
2 0 1 1 -0.736647 9.127713 9.127713 -18.992073
2 0 0 2 -31.746986 -93.869319 -93.869319 155.991652
Line search:
step= 1.00 grad=-4.1D-06 hess= 2.5D-06 energy= -469.303226 mode=accept
new step= 1.00 predicted energy= -469.303226
--------
Step 34
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.15759913 -0.10824541 1.03157030
2 C 6.0000 -1.56625005 1.12024760 0.74249625
3 C 6.0000 -0.29511019 1.18916699 0.18877675
4 C 6.0000 0.44712671 0.02108095 -0.10176892
5 C 6.0000 -0.17139014 -1.21485570 0.19934039
6 C 6.0000 -1.44307522 -1.27218571 0.75278255
7 O 8.0000 1.64897561 0.08065235 -0.62367707
8 Na 11.0000 3.44830211 0.18034480 -1.44534394
9 H 1.0000 -3.14931276 -0.15759230 1.45954406
10 H 1.0000 -2.10280582 2.03771535 0.95297773
11 H 1.0000 0.15625815 2.14864213 -0.03236560
12 H 1.0000 0.37762558 -2.12406591 -0.01321931
13 H 1.0000 -1.88292052 -2.23787029 0.97178563
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 334.9352231065
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
25.3302360347 1.3362117204 -1.2666707079
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70769E-07
Largest S eigenvalue : 6.30204E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.71D-07 6.30D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 32970.8
Time prior to 1st pass: 32970.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032271935 -8.04D+02 2.49D-06 8.72D-08 33035.0
d= 0,ls=0.0,diis 2 -469.3032271568 3.67D-08 1.48D-06 4.11D-07 33099.2
Total DFT energy = -469.303227156795
One electron energy = -1310.607185182306
Coulomb energy = 563.993213013299
Exchange-Corr. energy = -57.624478094263
Nuclear repulsion energy = 334.935223106474
Numeric. integr. density = 60.000005433282
Total iterative time = 128.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246581D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658520 8 Na s 207 0.455467 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183467D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.579099 8 Na pz 212 0.432206 8 Na pz
213 0.259368 8 Na px 210 0.193553 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183353D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633658 8 Na py 211 0.473065 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181528D+00
MO Center= 3.4D+00, 1.8D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.573958 8 Na px 210 0.430043 8 Na px
215 -0.257773 8 Na pz 212 -0.193151 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371559D-01
MO Center= 1.3D+00, 6.3D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474402 7 O s 184 0.372688 7 O s
93 0.200377 4 C s 176 -0.163853 7 O s
Vector 14 Occ=2.000000D+00 E=-7.959899D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234892 2 C s 151 0.234806 6 C s
6 0.232816 1 C s 64 0.180191 3 C s
122 0.180118 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995385D-01
MO Center= -8.7D-01, -4.5D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254411 2 C s 151 -0.254638 6 C s
64 0.246975 3 C s 122 -0.246836 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740497D-01
MO Center= -8.4D-01, -4.3D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289487 1 C s 93 -0.227345 4 C s
64 -0.191327 3 C s 122 -0.191500 5 C s
180 0.164220 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606637D-01
MO Center= -7.7D-01, -4.0D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207254 2 C s 151 -0.207238 6 C s
64 -0.203372 3 C s 122 0.203403 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402527D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240742 4 C s 6 0.218790 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664347D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146788 1 C px 242 -0.133374 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162515D-01
MO Center= -3.0D-01, -1.5D-02, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171761 7 O px 93 0.159671 4 C s
Vector 21 Occ=2.000000D+00 E=-4.142903D-01
MO Center= -7.1D-01, -3.7D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185401 4 C py 8 0.168897 1 C py
152 0.154922 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797400D-01
MO Center= -1.2D-01, -6.1D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204981 7 O px 94 0.187510 4 C px
185 -0.185192 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753225D-01
MO Center= -9.1D-01, -4.8D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.152787 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456577D-01
MO Center= 1.6D-01, 7.2D-03, 2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.198180 4 C pz 183 0.184912 7 O pz
187 0.170329 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184279D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167755 1 C px 152 -0.151926 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070813D-01
MO Center= -7.1D-01, -3.7D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181204 1 C py 37 -0.154007 2 C py
153 -0.150424 6 C py
Vector 27 Occ=2.000000D+00 E=-2.784778D-01
MO Center= -4.0D-01, -2.1D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225105 7 O pz 187 0.216373 7 O pz
9 -0.174129 1 C pz 179 0.155913 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.141910D-01
MO Center= 1.3D+00, 6.2D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386739 7 O py 182 0.375364 7 O py
99 -0.271962 4 C py 178 0.263288 7 O py
190 0.157798 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104452D-01
MO Center= -8.8D-01, -4.5D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185230 2 C pz 154 -0.185274 6 C pz
67 0.181920 3 C pz 125 -0.182007 5 C pz
42 0.155635 2 C pz 158 -0.155698 6 C pz
71 0.153063 3 C pz 129 -0.153139 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598754D-01
MO Center= -1.6D-01, -9.1D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.225963 7 O pz 183 0.218471 7 O pz
9 0.186382 1 C pz 13 0.180758 1 C pz
179 0.151747 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.664116D-02
MO Center= 4.3D+00, 2.3D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092076 8 Na s 209 0.381497 8 Na s
207 -0.208763 8 Na s 97 -0.175249 4 C s
189 -0.174333 7 O px
Vector 32 Occ=0.000000D+00 E=-8.893930D-03
MO Center= 3.9D+00, 2.1D-01, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.255472 2 C s 159 -1.254666 6 C s
264 -0.836256 11 H s 274 0.838155 12 H s
74 0.779204 3 C py 132 0.758771 5 C py
130 -0.738766 5 C s 72 0.733880 3 C s
16 -0.696325 1 C py 45 -0.696038 2 C py
Vector 33 Occ=0.000000D+00 E=-8.245462D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.386540 8 Na pz 221 0.349580 8 Na pz
228 0.317140 8 Na pz 104 -0.281684 4 C pz
102 -0.183807 4 C px 222 0.175323 8 Na px
219 0.150487 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.075368D-03
MO Center= 7.1D+00, 3.8D-01, -3.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.013664 1 C s 102 -1.232338 4 C px
101 1.015388 4 C s 209 0.986285 8 Na s
225 -0.963224 8 Na s 226 -0.823128 8 Na px
130 -0.804926 5 C s 72 -0.790448 3 C s
208 0.647397 8 Na s 161 -0.639455 6 C py
Vector 35 Occ=0.000000D+00 E= 6.299255D-03
MO Center= 6.6D-01, 2.8D-02, -1.9D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.901776 1 C s 225 1.130235 8 Na s
102 -1.113235 4 C px 101 1.067206 4 C s
72 -1.031954 3 C s 130 -1.029468 5 C s
43 -0.914392 2 C s 159 -0.892830 6 C s
15 0.742668 1 C px 226 -0.544338 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.829086D-02
MO Center= 3.3D+00, 1.8D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.676751 8 Na py 72 -1.448852 3 C s
130 1.450638 5 C s 223 -1.434433 8 Na py
159 -1.101774 6 C s 43 1.075018 2 C s
73 1.059027 3 C px 131 -1.028446 5 C px
160 -0.925630 6 C px 44 0.881900 2 C px
Vector 37 Occ=0.000000D+00 E= 1.918714D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.538962 8 Na pz 224 -1.196638 8 Na pz
226 0.708809 8 Na px 222 -0.562199 8 Na px
104 0.242716 4 C pz 102 0.170821 4 C px
14 -0.155319 1 C s
Vector 38 Occ=0.000000D+00 E= 2.375352D-02
MO Center= 9.6D-01, 4.8D-02, -3.5D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.336969 1 C s 102 -2.034401 4 C px
222 -1.722994 8 Na px 244 -1.450889 9 H s
72 -1.384545 3 C s 130 -1.364892 5 C s
45 1.197225 2 C py 161 -1.171219 6 C py
209 1.118606 8 Na s 284 -1.053019 13 H s
Vector 39 Occ=0.000000D+00 E= 3.067087D-02
MO Center= -8.2D-01, -4.3D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.585857 3 C pz 133 0.584496 5 C pz
46 0.562907 2 C pz 162 -0.560977 6 C pz
42 0.260945 2 C pz 158 -0.260713 6 C pz
71 -0.257412 3 C pz 129 0.257904 5 C pz
131 0.254197 5 C px 44 0.252700 2 C px
Vector 40 Occ=0.000000D+00 E= 3.525023D-02
MO Center= -2.6D-01, 2.5D-02, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.954917 2 C s 159 -3.928062 6 C s
264 -3.302585 11 H s 274 3.285395 12 H s
254 -3.114599 10 H s 284 3.048551 13 H s
16 -2.674644 1 C py 130 -2.509632 5 C s
72 2.493098 3 C s 44 -2.437310 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671609D-02
MO Center= 1.2D+00, 3.9D-02, -4.7D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.255932 1 C s 244 -3.054297 9 H s
284 -2.210280 13 H s 254 -2.117692 10 H s
159 1.925820 6 C s 43 1.791447 2 C s
222 1.737831 8 Na px 226 -1.722761 8 Na px
161 -1.605110 6 C py 45 1.586576 2 C py
Vector 42 Occ=0.000000D+00 E= 4.771598D-02
MO Center= -3.1D-01, -2.1D-02, 2.4D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.618990 4 C s 14 8.414573 1 C s
15 6.273331 1 C px 43 -5.593248 2 C s
159 -5.557896 6 C s 264 -5.412553 11 H s
274 -5.390254 12 H s 244 5.230210 9 H s
74 4.261582 3 C py 132 -4.090978 5 C py
Vector 43 Occ=0.000000D+00 E= 5.158378D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.776294 1 C pz 104 0.516311 4 C pz
224 0.486438 8 Na pz 162 -0.407179 6 C pz
46 -0.403581 2 C pz 100 0.360529 4 C pz
15 0.333222 1 C px 133 -0.324169 5 C pz
75 -0.317492 3 C pz 13 0.299346 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865348D-02
MO Center= -6.8D-01, -3.6D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.997559 2 C s 159 -9.994132 6 C s
264 -7.349437 11 H s 274 7.336307 12 H s
131 -7.007541 5 C px 73 6.538202 3 C px
103 -6.413745 4 C py 254 5.557226 10 H s
284 -5.508647 13 H s 44 4.940325 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207975D-02
MO Center= 2.3D+00, 1.1D-01, -9.6D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.478899 1 C s 101 6.242243 4 C s
102 -5.473506 4 C px 244 4.277020 9 H s
15 4.225410 1 C px 130 -4.204779 5 C s
72 -4.172741 3 C s 284 -3.627782 13 H s
161 -3.544675 6 C py 254 -3.557890 10 H s
Vector 46 Occ=0.000000D+00 E= 7.940471D-02
MO Center= 3.9D+00, 2.2D-01, -1.7D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.811124 8 Na py 43 2.658096 2 C s
159 -2.584577 6 C s 72 -1.829497 3 C s
130 1.752717 5 C s 220 1.668115 8 Na py
73 1.489219 3 C px 227 1.395133 8 Na py
131 -1.375485 5 C px 132 -1.046270 5 C py
Vector 47 Occ=0.000000D+00 E= 8.122013D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.322817 8 Na pz 221 -1.466622 8 Na pz
228 -1.221927 8 Na pz 222 1.052592 8 Na px
219 -0.650140 8 Na px 104 -0.606829 4 C pz
226 -0.552962 8 Na px 191 0.303398 7 O pz
102 -0.252862 4 C px 75 0.189640 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183378D-02
MO Center= 7.2D-02, 2.4D-04, 4.6D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.749182 1 C s 254 -5.568240 10 H s
284 -5.571882 13 H s 244 5.347688 9 H s
72 -5.041407 3 C s 130 -5.032636 5 C s
264 4.652479 11 H s 274 4.658967 12 H s
45 4.420181 2 C py 161 -4.423541 6 C py
Vector 49 Occ=0.000000D+00 E= 9.346060D-02
MO Center= 4.0D-01, 2.3D-02, 7.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.843819 1 C s 102 -7.284314 4 C px
130 -5.755096 5 C s 72 -5.664839 3 C s
131 3.336522 5 C px 73 3.189920 3 C px
104 3.204381 4 C pz 43 -2.778259 2 C s
159 -2.761652 6 C s 208 2.545693 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665723D-02
MO Center= -1.2D+00, -5.7D-02, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.971729 4 C s 17 0.907573 1 C pz
14 -0.764584 1 C s 224 -0.462401 8 Na pz
75 0.457662 3 C pz 133 0.459379 5 C pz
43 0.408989 2 C s 159 0.380958 6 C s
221 0.331466 8 Na pz 104 -0.278004 4 C pz
Vector 51 Occ=0.000000D+00 E= 1.052340D-01
MO Center= 3.1D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.870897 1 C s 101 13.573163 4 C s
43 -7.264392 2 C s 159 -7.151063 6 C s
102 -6.910915 4 C px 72 -5.800437 3 C s
130 -5.772000 5 C s 209 3.967801 8 Na s
15 3.665271 1 C px 161 -3.212597 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111195D-01
MO Center= -3.7D-01, -2.1D-02, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.823095 3 C pz 133 -0.811003 5 C pz
162 -0.423394 6 C pz 46 0.412870 2 C pz
73 0.388879 3 C px 131 -0.370706 5 C px
239 0.307502 8 Na dyz 160 -0.271983 6 C px
44 0.263195 2 C px 71 -0.246050 3 C pz
Vector 53 Occ=0.000000D+00 E= 1.217089D-01
MO Center= 1.2D-01, 7.6D-03, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.148216 2 C pz 162 1.137906 6 C pz
133 -1.073018 5 C pz 75 -1.056290 3 C pz
14 1.019935 1 C s 102 -0.664119 4 C px
224 0.592303 8 Na pz 160 0.563841 6 C px
191 0.548817 7 O pz 44 0.518150 2 C px
Vector 54 Occ=0.000000D+00 E= 1.306112D-01
MO Center= -7.8D-01, -5.7D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.471437 2 C px 160 -3.422615 6 C px
103 -3.072671 4 C py 130 2.899382 5 C s
72 -2.697715 3 C s 43 2.435167 2 C s
159 -1.998955 6 C s 254 1.584371 10 H s
46 -1.504061 2 C pz 284 -1.509630 13 H s
Vector 55 Occ=0.000000D+00 E= 1.364001D-01
MO Center= -7.2D-01, -2.5D-02, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.862311 4 C s 43 -19.707617 2 C s
159 -19.689714 6 C s 15 8.174353 1 C px
132 -7.564925 5 C py 14 7.180828 1 C s
244 7.214879 9 H s 74 6.980054 3 C py
73 -6.485304 3 C px 131 -5.716461 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464786D-01
MO Center= -4.1D-01, -3.6D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.673299 1 C s 101 29.005022 4 C s
72 -19.812925 3 C s 130 -19.529491 5 C s
102 -13.475073 4 C px 159 -13.142029 6 C s
43 -12.896277 2 C s 15 12.703011 1 C px
45 10.873497 2 C py 161 -10.909404 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469657D-01
MO Center= 5.0D-01, 2.9D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.668772 2 C pz 162 -1.646414 6 C pz
75 -1.432377 3 C pz 133 1.352261 5 C pz
239 -0.890451 8 Na dyz 44 0.789672 2 C px
160 -0.746291 6 C px 159 -0.629663 6 C s
43 0.494167 2 C s 236 -0.409755 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479696D-01
MO Center= -1.4D+00, 1.6D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.914368 1 C py 44 8.838721 2 C px
160 -8.495591 6 C px 72 -8.251562 3 C s
130 8.196621 5 C s 254 7.267092 10 H s
284 -7.085756 13 H s 43 -4.842043 2 C s
132 -4.724375 5 C py 274 -4.630903 12 H s
Vector 59 Occ=0.000000D+00 E= 1.486136D-01
MO Center= -2.1D+00, -1.7D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.883328 1 C px 244 7.920625 9 H s
159 -5.994176 6 C s 43 -5.948800 2 C s
101 5.057841 4 C s 130 -4.962416 5 C s
14 4.564141 1 C s 72 -4.421516 3 C s
74 3.920341 3 C py 17 -3.836887 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575306D-01
MO Center= -3.3D-01, 2.0D-02, 2.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.107117 2 C s 159 -46.188643 6 C s
131 -25.286405 5 C px 73 25.041056 3 C px
103 -21.343904 4 C py 130 19.075037 5 C s
72 -18.960710 3 C s 44 16.646438 2 C px
160 -16.301570 6 C px 264 -11.112711 11 H s
Vector 61 Occ=0.000000D+00 E= 1.602135D-01
MO Center= 2.3D-01, -2.7D-02, 2.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.681553 1 C s 15 9.401205 1 C px
101 8.327021 4 C s 274 -7.316496 12 H s
264 -7.140299 11 H s 131 6.971622 5 C px
73 5.999663 3 C px 244 5.724191 9 H s
102 -5.178710 4 C px 74 4.639870 3 C py
Vector 62 Occ=0.000000D+00 E= 1.602916D-01
MO Center= -7.2D-01, -3.5D-02, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.026427 4 C pz 15 2.539215 1 C px
14 2.096293 1 C s 17 1.848224 1 C pz
75 -1.801036 3 C pz 133 -1.776267 5 C pz
101 1.302143 4 C s 264 -1.112607 11 H s
46 -1.094237 2 C pz 274 -1.061935 12 H s
Vector 63 Occ=0.000000D+00 E= 1.686348D-01
MO Center= -6.9D-01, -3.6D-02, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.147945 2 C s 74 -3.161898 3 C py
159 -3.085083 6 C s 132 -2.991351 5 C py
103 2.759034 4 C py 68 -2.047572 3 C s
126 2.043259 5 C s 131 1.987563 5 C px
73 -1.602382 3 C px 39 -1.529133 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702866D-01
MO Center= -5.4D-01, -3.9D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.921399 4 C pz 75 -4.771313 3 C pz
133 -4.792198 5 C pz 162 4.219706 6 C pz
46 4.194154 2 C pz 17 -4.108020 1 C pz
102 2.720287 4 C px 131 -2.244038 5 C px
73 -2.212529 3 C px 15 -1.978993 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836859D-01
MO Center= -5.5D-01, -8.3D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.116116 3 C py 132 9.974486 5 C py
161 -9.647461 6 C py 45 -8.994138 2 C py
103 -8.325191 4 C py 274 7.375086 12 H s
264 -7.233635 11 H s 43 5.152079 2 C s
284 -5.175470 13 H s 254 5.031267 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871082D-01
MO Center= -3.4D-01, 3.6D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.554844 1 C s 101 -15.000270 4 C s
72 -11.330014 3 C s 130 -11.316483 5 C s
45 9.487355 2 C py 161 -8.522465 6 C py
43 8.069506 2 C s 132 7.896832 5 C py
74 -7.812754 3 C py 159 7.748767 6 C s
Vector 67 Occ=0.000000D+00 E= 1.923621D-01
MO Center= 1.5D+00, 8.1D-02, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.898291 3 C pz 133 -1.870600 5 C pz
46 -1.501163 2 C pz 162 1.472867 6 C pz
239 -1.290888 8 Na dyz 160 0.956585 6 C px
44 -0.940804 2 C px 73 0.629792 3 C px
131 -0.591967 5 C px 236 -0.585603 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962453D-01
MO Center= -1.7D+00, -9.1D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.011326 4 C s 14 -14.524507 1 C s
44 -11.546087 2 C px 160 -11.256894 6 C px
15 8.878265 1 C px 43 -8.211637 2 C s
244 8.181758 9 H s 254 -8.054969 10 H s
284 -8.057890 13 H s 159 -7.959068 6 C s
Vector 69 Occ=0.000000D+00 E= 2.196114D-01
MO Center= -1.6D-01, -3.1D-03, 1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.207300 1 C s 72 -29.878628 3 C s
130 -29.608778 5 C s 45 12.304723 2 C py
161 -11.270465 6 C py 160 10.729863 6 C px
15 10.087224 1 C px 44 9.592320 2 C px
73 7.986496 3 C px 131 7.496455 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264281D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -74.852083 6 C s 43 74.390421 2 C s
16 -32.527841 1 C py 103 -23.008390 4 C py
45 -15.623637 2 C py 161 -14.480484 6 C py
72 12.872452 3 C s 130 -12.421800 5 C s
131 -12.249381 5 C px 73 11.788357 3 C px
Vector 71 Occ=0.000000D+00 E= 2.320901D-01
MO Center= -4.8D-01, -2.1D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -3.644972 2 C pz 162 -3.592491 6 C pz
17 3.529982 1 C pz 75 2.865703 3 C pz
133 2.859261 5 C pz 15 1.884287 1 C px
104 -1.750822 4 C pz 160 -1.552854 6 C px
44 -1.475373 2 C px 14 1.465389 1 C s
Vector 72 Occ=0.000000D+00 E= 2.414243D-01
MO Center= -7.2D-01, -5.0D-02, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -65.348273 5 C s 72 63.359383 3 C s
16 -48.515601 1 C py 160 45.892592 6 C px
44 -43.890961 2 C px 73 -36.270263 3 C px
131 35.944060 5 C px 43 -29.590159 2 C s
159 28.455483 6 C s 103 27.035662 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431296D-01
MO Center= 1.7D+00, 9.2D-02, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.513865 1 C s 101 43.977236 4 C s
72 -35.581177 3 C s 130 -31.671689 5 C s
159 -27.459518 6 C s 43 -25.427222 2 C s
102 -22.529873 4 C px 45 12.778447 2 C py
15 12.601073 1 C px 161 -11.607903 6 C py
Vector 74 Occ=0.000000D+00 E= 2.531511D-01
MO Center= 8.6D-01, 4.9D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 84.849885 4 C s 43 -42.597839 2 C s
159 -41.255270 6 C s 73 -19.853079 3 C px
131 -17.664765 5 C px 132 -15.984384 5 C py
160 -14.875219 6 C px 44 -14.693556 2 C px
74 14.242913 3 C py 75 7.264604 3 C pz
Vector 75 Occ=0.000000D+00 E= 2.551124D-01
MO Center= 1.6D+00, 8.1D-02, -8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.946993 4 C s 43 -12.874271 2 C s
159 -12.658187 6 C s 75 5.362404 3 C pz
133 5.368242 5 C pz 160 -4.798719 6 C px
44 -4.702465 2 C px 132 -4.383993 5 C py
73 -4.154089 3 C px 74 4.063095 3 C py
Vector 76 Occ=0.000000D+00 E= 2.621966D-01
MO Center= -2.1D-01, -7.3D-03, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.007455 1 C s 102 -5.060133 4 C px
264 -4.179354 11 H s 274 -4.146073 12 H s
101 3.327276 4 C s 74 3.011755 3 C py
130 2.970239 5 C s 244 -2.944452 9 H s
73 2.893386 3 C px 131 2.856665 5 C px
Vector 77 Occ=0.000000D+00 E= 2.877955D-01
MO Center= 1.9D+00, 1.0D-01, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.966054 1 C s 101 29.779511 4 C s
130 -25.492245 5 C s 72 -24.152894 3 C s
102 -22.383288 4 C px 159 -16.277938 6 C s
43 -16.157215 2 C s 15 14.041716 1 C px
131 12.973635 5 C px 73 11.642945 3 C px
Vector 78 Occ=0.000000D+00 E= 3.036802D-01
MO Center= -4.3D-01, -2.4D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.996639 1 C py 72 -39.645079 3 C s
130 39.427395 5 C s 160 -29.902461 6 C px
44 28.566216 2 C px 43 -23.580097 2 C s
159 23.645463 6 C s 45 14.945004 2 C py
132 -13.223151 5 C py 46 -12.785446 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132462D-01
MO Center= -1.4D+00, -8.5D-02, 6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.884422 1 C s 101 -30.642743 4 C s
130 -21.410186 5 C s 72 -19.813338 3 C s
159 17.390808 6 C s 43 16.763050 2 C s
45 14.708928 2 C py 160 14.651983 6 C px
73 14.067254 3 C px 161 -13.921927 6 C py
Vector 80 Occ=0.000000D+00 E= 3.185021D-01
MO Center= 1.8D+00, 1.2D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.066538 3 C s 130 -53.999731 5 C s
16 -39.473369 1 C py 160 36.319201 6 C px
44 -35.110688 2 C px 73 -31.965115 3 C px
131 30.003287 5 C px 45 -20.410100 2 C py
43 -18.496262 2 C s 159 17.659276 6 C s
Vector 81 Occ=0.000000D+00 E= 3.245319D-01
MO Center= -1.6D+00, -6.5D-02, 7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.273175 4 C s 43 -17.349563 2 C s
159 -17.415659 6 C s 15 15.329603 1 C px
14 14.135510 1 C s 244 10.264884 9 H s
72 -8.496168 3 C s 130 -7.911994 5 C s
97 -7.850513 4 C s 44 -7.617845 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279593D-01
MO Center= -1.4D-01, -4.4D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.505266 4 C s 132 -11.991691 5 C py
74 11.702420 3 C py 43 -11.285239 2 C s
159 -10.912530 6 C s 161 9.063586 6 C py
45 -8.736982 2 C py 264 -7.120442 11 H s
274 -7.096304 12 H s 72 7.050042 3 C s
Vector 83 Occ=0.000000D+00 E= 3.313827D-01
MO Center= -7.6D-01, -1.5D-02, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.914183 6 C s 43 13.725544 2 C s
44 11.522156 2 C px 161 -11.318227 6 C py
160 -10.688931 6 C px 45 -10.572590 2 C py
103 -10.103661 4 C py 254 9.036087 10 H s
284 -8.887734 13 H s 131 -7.266751 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413416D-01
MO Center= 2.1D+00, 1.0D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.085866 7 O pz 14 2.638426 1 C s
221 -2.019472 8 Na pz 101 1.969823 4 C s
189 1.805822 7 O px 237 1.226768 8 Na dxz
72 -1.212911 3 C s 130 -1.161623 5 C s
224 1.158519 8 Na pz 102 -1.151609 4 C px
Vector 85 Occ=0.000000D+00 E= 3.435049D-01
MO Center= 3.5D-01, -3.9D-03, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.248908 2 C s 159 -45.606887 6 C s
130 31.917821 5 C s 72 -31.641387 3 C s
131 -30.345904 5 C px 73 30.175114 3 C px
103 -27.422301 4 C py 44 24.759981 2 C px
160 -24.632525 6 C px 16 16.734870 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585857D-01
MO Center= 2.3D+00, 1.3D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.310153 1 C s 72 -16.179637 3 C s
130 -15.592115 5 C s 101 12.193040 4 C s
15 7.349427 1 C px 45 7.369120 2 C py
73 7.363561 3 C px 97 6.932186 4 C s
131 6.943756 5 C px 161 -6.930434 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732407D-01
MO Center= -6.4D-01, -3.4D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.486648 1 C s 101 28.060001 4 C s
72 -24.635860 3 C s 130 -24.621277 5 C s
15 22.518773 1 C px 43 -12.694528 2 C s
159 -12.689793 6 C s 45 12.383473 2 C py
161 -12.427890 6 C py 244 10.942004 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859682D-01
MO Center= -9.2D-01, -4.9D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.108379 2 C s 159 -22.213009 6 C s
103 -16.949121 4 C py 131 -16.888621 5 C px
73 15.859131 3 C px 72 -11.916402 3 C s
130 11.858526 5 C s 44 10.534772 2 C px
74 10.501485 3 C py 160 -10.020599 6 C px
Vector 89 Occ=0.000000D+00 E= 4.128800D-01
MO Center= 4.9D-01, 2.4D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.667070 4 C s 14 12.536930 1 C s
188 -5.856605 7 O s 161 -5.247830 6 C py
45 5.139401 2 C py 72 -4.045200 3 C s
130 -4.064554 5 C s 254 -3.720649 10 H s
284 -3.696075 13 H s 10 3.528073 1 C s
Vector 90 Occ=0.000000D+00 E= 4.164708D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.839107 4 C s 159 -1.700115 6 C s
43 -1.603928 2 C s 191 -1.311533 7 O pz
218 1.207653 8 Na pz 104 1.032722 4 C pz
208 -1.020257 8 Na s 97 0.909926 4 C s
14 -0.796130 1 C s 102 -0.765783 4 C px
Vector 91 Occ=0.000000D+00 E= 4.192814D-01
MO Center= -3.5D-01, -1.6D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.663485 2 C s 159 -10.419615 6 C s
161 -8.207350 6 C py 45 -8.003144 2 C py
68 -4.632861 3 C s 126 4.631553 5 C s
103 -4.363887 4 C py 284 -4.271229 13 H s
254 4.237186 10 H s 39 -2.940004 2 C s
Vector 92 Occ=0.000000D+00 E= 4.362580D-01
MO Center= 2.5D-01, 1.7D-02, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.220590 4 C s 14 18.811928 1 C s
43 -16.366519 2 C s 159 -15.849607 6 C s
102 -10.114757 4 C px 188 -8.865169 7 O s
130 -8.134272 5 C s 72 -6.746931 3 C s
189 6.566701 7 O px 208 -6.307039 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476291D-01
MO Center= -2.3D-01, -1.2D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.380327 1 C s 101 20.866884 4 C s
102 -9.971788 4 C px 159 -9.074990 6 C s
15 8.992934 1 C px 43 -8.784401 2 C s
72 -8.577983 3 C s 130 -7.947047 5 C s
161 -6.748381 6 C py 45 6.536321 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536412D-01
MO Center= 1.8D+00, 8.6D-02, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.533493 3 C s 130 -28.265712 5 C s
16 -20.060051 1 C py 160 18.628430 6 C px
73 -18.037555 3 C px 44 -17.595295 2 C px
131 17.494830 5 C px 159 12.472393 6 C s
43 -12.103931 2 C s 45 -11.138156 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748593D-01
MO Center= 5.3D-02, 2.3D-03, 8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.973156 4 C s 14 25.744505 1 C s
102 -17.888891 4 C px 43 -14.841761 2 C s
159 -14.803565 6 C s 72 -9.847192 3 C s
130 -9.767119 5 C s 104 7.774236 4 C pz
161 -5.903126 6 C py 15 5.566507 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877426D-01
MO Center= -6.6D-01, -3.5D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.346163 3 C s 130 -12.223750 5 C s
16 -9.340504 1 C py 160 6.957425 6 C px
44 -6.443252 2 C px 43 6.389061 2 C s
159 -6.385875 6 C s 45 -5.532003 2 C py
39 -5.120335 2 C s 155 5.110717 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124323D-01
MO Center= -1.1D+00, -5.1D-02, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.596557 1 C s 97 8.888337 4 C s
188 -6.177835 7 O s 72 -5.539036 3 C s
130 -5.417690 5 C s 10 -5.073968 1 C s
243 -4.007420 9 H s 244 -3.883011 9 H s
68 3.117941 3 C s 126 3.128063 5 C s
center of mass
--------------
x = 0.59876708 y = 0.03131813 z = -0.09903730
moments of inertia (a.u.)
------------------
620.443611796660 -64.106663626044 688.980779258929
-64.106663626044 1866.414351233105 36.757875936330
688.980779258929 36.757875936330 1878.645412043207
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.810710 -10.759763 -10.759763 25.330236
1 0 1 0 0.204518 -0.565847 -0.565847 1.336212
1 0 0 1 -1.716816 -0.225073 -0.225073 -1.266671
2 2 0 0 -5.685818 -409.314579 -409.314579 812.943341
2 1 1 0 1.504093 -15.233089 -15.233089 31.970271
2 1 0 1 -13.608379 170.237874 170.237874 -354.084127
2 0 2 0 -33.928234 -112.269927 -112.269927 190.611620
2 0 1 1 -0.736617 9.127728 9.127728 -18.992073
2 0 0 2 -31.747571 -93.869612 -93.869612 155.991652
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.077271 -0.204554 1.949385 0.000021 0.000084 0.000165
2 C -2.959783 2.116961 1.403114 -0.000061 0.000022 -0.000014
3 C -0.557677 2.247200 0.356736 0.000089 -0.000030 -0.000104
4 C 0.844947 0.039837 -0.192315 0.000013 0.000108 0.000024
5 C -0.323880 -2.295744 0.376699 -0.000168 -0.000133 -0.000038
6 C -2.727017 -2.404082 1.422553 -0.000006 -0.000106 -0.000076
7 O 3.116112 0.152411 -1.178579 0.000028 0.000015 0.000067
8 Na 6.516346 0.340802 -2.731304 0.000040 0.000009 -0.000039
9 H -5.951338 -0.297806 2.758138 -0.000093 -0.000019 -0.000145
10 H -3.973727 3.850724 1.800867 0.000076 0.000007 0.000086
11 H 0.295285 4.060345 -0.061162 -0.000043 0.000020 -0.000016
12 H 0.713609 -4.013903 -0.024981 0.000063 0.000014 -0.000018
13 H -3.558204 -4.228962 1.836409 0.000041 0.000008 0.000109
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.14 | 164.93 |
----------------------------------------
| WALL | 0.15 | 165.26 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 34 -469.30322716 -2.3D-06 0.00015 0.00003 0.00112 0.00307 33372.6
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39372 0.00005
2 Stretch 1 6 1.39392 0.00010
3 Stretch 1 9 1.08125 0.00003
4 Stretch 2 3 1.38822 0.00005
5 Stretch 2 10 1.08349 -0.00002
6 Stretch 3 4 1.41413 -0.00003
7 Stretch 3 11 1.08316 0.00000
8 Stretch 4 5 1.41449 0.00015
9 Stretch 4 7 1.31163 0.00002
10 Stretch 4 8 3.29205 0.00003
11 Stretch 5 6 1.38808 0.00002
12 Stretch 5 12 1.08317 0.00002
13 Stretch 6 13 1.08350 -0.00000
14 Stretch 7 8 1.98057 0.00002
15 Bend 1 2 3 120.99763 0.00002
16 Bend 1 2 10 119.73436 0.00001
17 Bend 1 6 5 120.98885 -0.00003
18 Bend 1 6 13 119.71591 0.00001
19 Bend 2 1 6 118.49243 -0.00001
20 Bend 2 1 9 120.76295 0.00001
21 Bend 2 3 4 121.43626 0.00002
22 Bend 2 3 11 120.46307 -0.00003
23 Bend 3 2 10 119.26795 -0.00003
24 Bend 3 4 5 116.64717 0.00001
25 Bend 3 4 7 121.68031 -0.00001
26 Bend 3 4 8 121.49261 -0.00002
27 Bend 4 3 11 118.10066 0.00001
28 Bend 4 5 6 121.43764 -0.00001
29 Bend 4 5 12 118.03620 -0.00003
30 Bend 4 7 8 178.89384 -0.00002
31 Bend 4 8 7 0.44070 0.00001
32 Bend 5 4 7 121.67251 0.00001
33 Bend 5 4 8 121.85617 0.00001
34 Bend 5 6 13 119.29514 0.00002
35 Bend 6 1 9 120.74435 -0.00000
36 Bend 6 5 12 120.52609 0.00004
37 Bend 7 4 8 0.66546 0.00001
38 Torsion 1 2 3 4 -0.04306 -0.00001
39 Torsion 1 2 3 11 -179.99567 -0.00001
40 Torsion 1 6 5 4 0.02470 0.00001
41 Torsion 1 6 5 12 179.92955 -0.00001
42 Torsion 2 1 6 5 -0.02625 -0.00001
43 Torsion 2 1 6 13 179.85438 -0.00003
44 Torsion 2 3 4 5 0.03908 0.00001
45 Torsion 2 3 4 7 -179.93053 0.00002
46 Torsion 2 3 4 8 179.32000 0.00000
47 Torsion 3 2 1 6 0.03531 0.00001
48 Torsion 3 2 1 9 -179.77895 0.00003
49 Torsion 3 4 5 6 -0.03002 -0.00001
50 Torsion 3 4 5 12 -179.93716 0.00000
51 Torsion 3 4 7 8 -73.81322 -0.00000
52 Torsion 3 4 8 7 106.57935 0.00000
53 Torsion 4 3 2 10 179.86486 -0.00002
54 Torsion 4 5 6 13 -179.85642 0.00002
55 Torsion 5 4 3 11 179.99278 0.00000
56 Torsion 5 4 7 8 106.21870 0.00000
57 Torsion 5 4 8 7 -74.17733 -0.00000
58 Torsion 5 6 1 9 179.78805 -0.00003
59 Torsion 6 1 2 10 -179.87218 0.00002
60 Torsion 6 5 4 7 179.93959 -0.00001
61 Torsion 6 5 4 8 -179.30812 -0.00000
62 Torsion 7 4 3 11 0.02317 0.00001
63 Torsion 7 4 5 12 0.03245 -0.00000
64 Torsion 8 4 3 11 -0.72631 -0.00000
65 Torsion 8 4 5 12 0.78475 0.00001
66 Torsion 9 1 2 10 0.31355 0.00004
67 Torsion 9 1 6 13 -0.33132 -0.00005
68 Torsion 10 2 3 11 -0.08775 -0.00002
69 Torsion 12 5 6 13 0.04842 0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70399E-07
Largest S eigenvalue : 6.30527E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.31D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 33292.6
Time prior to 1st pass: 33292.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032207583 -8.04D+02 1.07D-04 4.52D-05 33356.7
d= 0,ls=0.0,diis 2 -469.3032279184 -7.16D-06 9.20D-06 8.15D-07 33420.7
d= 0,ls=0.0,diis 3 -469.3032279236 -5.14D-09 3.46D-06 1.18D-06 33484.7
Total DFT energy = -469.303227923552
One electron energy = -1310.604945783770
Coulomb energy = 563.993444052150
Exchange-Corr. energy = -57.624722149495
Nuclear repulsion energy = 334.932995957562
Numeric. integr. density = 60.000005566147
Total iterative time = 192.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246581D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658520 8 Na s 207 0.455466 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183467D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.580008 8 Na pz 212 0.432879 8 Na pz
213 0.257313 8 Na px 210 0.192028 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183353D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633656 8 Na py 211 0.473063 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181530D+00
MO Center= 3.4D+00, 1.8D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.574851 8 Na px 210 0.430715 8 Na px
215 -0.255782 8 Na pz 212 -0.191655 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371173D-01
MO Center= 1.3D+00, 6.4D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474423 7 O s 184 0.372713 7 O s
93 0.200356 4 C s 176 -0.163861 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960205D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234862 2 C s 151 0.234912 6 C s
6 0.232926 1 C s 64 0.180056 3 C s
122 0.180131 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995400D-01
MO Center= -8.7D-01, -4.5D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254628 2 C s 151 -0.254494 6 C s
64 0.246769 3 C s 122 -0.246976 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740625D-01
MO Center= -8.4D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289425 1 C s 93 -0.227358 4 C s
64 -0.191623 3 C s 122 -0.191359 5 C s
180 0.164197 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606563D-01
MO Center= -7.7D-01, -4.0D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207109 2 C s 151 -0.207285 6 C s
64 -0.203493 3 C s 122 0.203391 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402461D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240808 4 C s 6 0.218731 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664525D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146723 1 C px 242 -0.133379 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162425D-01
MO Center= -3.0D-01, -1.6D-02, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171682 7 O px 93 0.159656 4 C s
Vector 21 Occ=2.000000D+00 E=-4.142972D-01
MO Center= -7.1D-01, -3.6D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185426 4 C py 8 0.168882 1 C py
152 0.154761 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797440D-01
MO Center= -1.2D-01, -6.1D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205012 7 O px 94 0.187246 4 C px
185 -0.185270 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753142D-01
MO Center= -9.1D-01, -4.7D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153464 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456373D-01
MO Center= 1.6D-01, 7.3D-03, 2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.197813 4 C pz 183 0.184945 7 O pz
187 0.170446 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184359D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167518 1 C px 152 -0.151899 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070712D-01
MO Center= -7.1D-01, -3.6D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181167 1 C py 37 -0.154044 2 C py
153 -0.150351 6 C py
Vector 27 Occ=2.000000D+00 E=-2.785012D-01
MO Center= -4.0D-01, -2.1D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225099 7 O pz 187 0.216642 7 O pz
9 -0.173868 1 C pz 179 0.155915 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.141814D-01
MO Center= 1.3D+00, 6.2D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386706 7 O py 182 0.375315 7 O py
99 -0.271975 4 C py 178 0.263254 7 O py
190 0.157822 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104456D-01
MO Center= -8.8D-01, -4.5D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185149 2 C pz 154 -0.185102 6 C pz
67 0.181842 3 C pz 125 -0.181990 5 C pz
42 0.155528 2 C pz 158 -0.155517 6 C pz
71 0.152822 3 C pz 129 -0.152951 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598749D-01
MO Center= -1.7D-01, -8.7D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226198 7 O pz 183 0.218342 7 O pz
9 0.186185 1 C pz 13 0.180433 1 C pz
179 0.151669 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.663711D-02
MO Center= 4.3D+00, 2.3D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092289 8 Na s 209 0.381506 8 Na s
207 -0.208769 8 Na s 97 -0.175472 4 C s
189 -0.174706 7 O px
Vector 32 Occ=0.000000D+00 E=-8.892731D-03
MO Center= 3.9D+00, 2.1D-01, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.256232 2 C s 159 -1.255072 6 C s
264 -0.836968 11 H s 274 0.837922 12 H s
74 0.779428 3 C py 132 0.758237 5 C py
72 0.736069 3 C s 130 -0.738533 5 C s
16 -0.696355 1 C py 45 -0.696495 2 C py
Vector 33 Occ=0.000000D+00 E=-8.245193D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.387241 8 Na pz 221 0.349313 8 Na pz
228 0.317967 8 Na pz 104 -0.290464 4 C pz
222 0.173118 8 Na px 102 -0.163702 4 C px
219 0.151116 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.097353D-03
MO Center= 7.1D+00, 3.7D-01, -3.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.017040 1 C s 102 -1.234114 4 C px
101 1.019012 4 C s 209 0.987039 8 Na s
225 -0.963202 8 Na s 226 -0.824807 8 Na px
130 -0.803947 5 C s 72 -0.794069 3 C s
208 0.647228 8 Na s 161 -0.640141 6 C py
Vector 35 Occ=0.000000D+00 E= 6.301433D-03
MO Center= 6.6D-01, 3.0D-02, -2.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.900673 1 C s 225 1.130220 8 Na s
102 -1.112021 4 C px 101 1.067923 4 C s
72 -1.031681 3 C s 130 -1.029533 5 C s
43 -0.909658 2 C s 159 -0.898318 6 C s
15 0.742506 1 C px 226 -0.545060 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828716D-02
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.677024 8 Na py 72 -1.450510 3 C s
130 1.451811 5 C s 223 -1.434734 8 Na py
159 -1.098161 6 C s 43 1.082369 2 C s
73 1.061726 3 C px 131 -1.026770 5 C px
160 -0.924331 6 C px 44 0.884222 2 C px
Vector 37 Occ=0.000000D+00 E= 1.917635D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.545177 8 Na pz 224 -1.203902 8 Na pz
226 0.695709 8 Na px 222 -0.547351 8 Na px
104 0.250452 4 C pz 102 0.153759 4 C px
Vector 38 Occ=0.000000D+00 E= 2.374964D-02
MO Center= 9.6D-01, 4.8D-02, -3.4D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.335538 1 C s 102 -2.032194 4 C px
222 -1.730125 8 Na px 244 -1.451576 9 H s
72 -1.379908 3 C s 130 -1.367936 5 C s
45 1.195614 2 C py 161 -1.171472 6 C py
209 1.118043 8 Na s 284 -1.052279 13 H s
Vector 39 Occ=0.000000D+00 E= 3.068310D-02
MO Center= -8.3D-01, -4.2D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.585603 3 C pz 133 0.584375 5 C pz
46 0.563673 2 C pz 162 -0.562968 6 C pz
42 0.260851 2 C pz 158 -0.260958 6 C pz
71 -0.257397 3 C pz 129 0.257620 5 C pz
73 -0.254704 3 C px 131 0.254782 5 C px
Vector 40 Occ=0.000000D+00 E= 3.524955D-02
MO Center= -2.6D-01, 9.2D-03, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.954915 2 C s 159 -3.927635 6 C s
264 -3.298024 11 H s 274 3.290630 12 H s
254 -3.101948 10 H s 284 3.062175 13 H s
16 -2.677057 1 C py 72 2.504726 3 C s
130 -2.510563 5 C s 44 -2.438249 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671262D-02
MO Center= 1.2D+00, 4.9D-02, -4.6D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.253242 1 C s 244 -3.054289 9 H s
284 -2.192147 13 H s 254 -2.135248 10 H s
159 1.902649 6 C s 43 1.814559 2 C s
222 1.742079 8 Na px 226 -1.725926 8 Na px
45 1.593149 2 C py 161 -1.596723 6 C py
Vector 42 Occ=0.000000D+00 E= 4.772089D-02
MO Center= -3.1D-01, -1.8D-02, 2.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.626995 4 C s 14 8.415532 1 C s
15 6.267408 1 C px 43 -5.585945 2 C s
159 -5.569958 6 C s 264 -5.410350 11 H s
274 -5.394084 12 H s 244 5.230593 9 H s
74 4.259923 3 C py 132 -4.096945 5 C py
Vector 43 Occ=0.000000D+00 E= 5.159316D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.771413 1 C pz 104 0.499987 4 C pz
224 0.491721 8 Na pz 46 -0.400290 2 C pz
162 -0.401773 6 C pz 100 0.359105 4 C pz
15 0.345023 1 C px 133 -0.315902 5 C pz
75 -0.310251 3 C pz 13 0.298645 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865514D-02
MO Center= -6.8D-01, -3.6D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.990999 2 C s 159 -9.990050 6 C s
264 -7.346870 11 H s 274 7.336438 12 H s
131 -6.995670 5 C px 73 6.543416 3 C px
103 -6.416556 4 C py 254 5.545232 10 H s
284 -5.519405 13 H s 44 4.942270 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207683D-02
MO Center= 2.3D+00, 1.2D-01, -9.6D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.478421 1 C s 101 6.246179 4 C s
102 -5.478832 4 C px 244 4.277556 9 H s
15 4.224124 1 C px 130 -4.201592 5 C s
72 -4.176412 3 C s 284 -3.613832 13 H s
254 -3.570774 10 H s 161 -3.529698 6 C py
Vector 46 Occ=0.000000D+00 E= 7.940988D-02
MO Center= 3.9D+00, 2.1D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.811622 8 Na py 43 2.652131 2 C s
159 -2.596919 6 C s 72 -1.819408 3 C s
130 1.767754 5 C s 220 1.668076 8 Na py
73 1.488891 3 C px 227 1.395363 8 Na py
131 -1.377095 5 C px 132 -1.059145 5 C py
Vector 47 Occ=0.000000D+00 E= 8.121933D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.328767 8 Na pz 221 -1.464865 8 Na pz
228 -1.224766 8 Na pz 222 1.038558 8 Na px
219 -0.653580 8 Na px 104 -0.603155 4 C pz
226 -0.545928 8 Na px 191 0.311927 7 O pz
102 -0.262094 4 C px 75 0.192675 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183701D-02
MO Center= 6.9D-02, 1.4D-03, 4.4D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.745623 1 C s 254 -5.570821 10 H s
284 -5.573110 13 H s 244 5.350445 9 H s
72 -5.034971 3 C s 130 -5.036501 5 C s
264 4.655071 11 H s 274 4.657382 12 H s
45 4.421349 2 C py 161 -4.422786 6 C py
Vector 49 Occ=0.000000D+00 E= 9.346442D-02
MO Center= 3.8D-01, 2.0D-02, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.827021 1 C s 102 -7.281217 4 C px
130 -5.736653 5 C s 72 -5.673111 3 C s
131 3.333552 5 C px 73 3.203533 3 C px
104 3.197589 4 C pz 43 -2.764147 2 C s
159 -2.758247 6 C s 208 2.548078 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665603D-02
MO Center= -1.2D+00, -5.8D-02, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.863772 1 C pz 101 -0.665137 4 C s
14 -0.537495 1 C s 75 0.466286 3 C pz
133 0.468243 5 C pz 224 -0.455168 8 Na pz
221 0.312581 8 Na pz 43 0.289877 2 C s
159 0.270050 6 C s 104 -0.267310 4 C pz
Vector 51 Occ=0.000000D+00 E= 1.052297D-01
MO Center= 3.2D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.883613 1 C s 101 13.586857 4 C s
43 -7.246666 2 C s 159 -7.177323 6 C s
102 -6.912737 4 C px 72 -5.807390 3 C s
130 -5.777359 5 C s 209 3.967748 8 Na s
15 3.662559 1 C px 161 -3.219234 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111244D-01
MO Center= -3.7D-01, -2.0D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.811163 3 C pz 133 -0.804082 5 C pz
162 -0.425994 6 C pz 46 0.420106 2 C pz
73 0.406181 3 C px 131 -0.395864 5 C px
239 0.308772 8 Na dyz 160 -0.259174 6 C px
44 0.254403 2 C px 71 -0.246940 3 C pz
Vector 53 Occ=0.000000D+00 E= 1.217168D-01
MO Center= 1.1D-01, 6.9D-03, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.151132 2 C pz 162 1.144865 6 C pz
133 -1.035793 5 C pz 75 -1.025574 3 C pz
224 0.592916 8 Na pz 14 0.573496 1 C s
191 0.549675 7 O pz 160 0.541934 6 C px
44 0.514702 2 C px 102 -0.486623 4 C px
Vector 54 Occ=0.000000D+00 E= 1.306127D-01
MO Center= -7.8D-01, -5.1D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.450679 2 C px 160 -3.427027 6 C px
103 -3.065824 4 C py 130 2.863294 5 C s
72 -2.728394 3 C s 43 2.344998 2 C s
159 -2.052711 6 C s 254 1.571185 10 H s
284 -1.518910 13 H s 46 -1.507012 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.363976D-01
MO Center= -7.2D-01, -2.8D-02, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.856507 4 C s 43 -19.692669 2 C s
159 -19.696215 6 C s 15 8.161425 1 C px
132 -7.566751 5 C py 244 7.215155 9 H s
14 7.160092 1 C s 74 6.979186 3 C py
73 -6.485298 3 C px 131 -5.715534 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464733D-01
MO Center= -4.0D-01, -5.8D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.687962 1 C s 101 29.044092 4 C s
72 -19.846107 3 C s 130 -19.525284 5 C s
102 -13.480775 4 C px 159 -13.114340 6 C s
43 -12.967532 2 C s 15 12.711192 1 C px
161 -10.917905 6 C py 45 10.861869 2 C py
Vector 57 Occ=0.000000D+00 E= 1.469688D-01
MO Center= 5.0D-01, 2.8D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.627668 2 C pz 162 -1.611774 6 C pz
75 -1.408128 3 C pz 133 1.349197 5 C pz
239 -0.893734 8 Na dyz 44 0.872626 2 C px
160 -0.839322 6 C px 159 -0.427116 6 C s
236 -0.403023 8 Na dxy 131 0.396245 5 C px
Vector 58 Occ=0.000000D+00 E= 1.479688D-01
MO Center= -1.4D+00, 1.4D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.925503 1 C py 44 8.850460 2 C px
160 -8.505184 6 C px 130 8.356500 5 C s
72 -8.150531 3 C s 254 7.280448 10 H s
284 -7.077908 13 H s 43 -4.713983 2 C s
159 4.714278 6 C s 132 -4.676905 5 C py
Vector 59 Occ=0.000000D+00 E= 1.485994D-01
MO Center= -2.1D+00, -1.5D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.856849 1 C px 244 7.912121 9 H s
159 -5.988100 6 C s 43 -5.916477 2 C s
101 5.016128 4 C s 130 -4.843789 5 C s
14 4.513145 1 C s 72 -4.501962 3 C s
74 3.875503 3 C py 17 -3.846856 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575375D-01
MO Center= -3.3D-01, -3.8D-03, 2.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.134091 2 C s 159 -46.153747 6 C s
131 -25.305866 5 C px 73 25.009762 3 C px
103 -21.352516 4 C py 130 19.083741 5 C s
72 -18.976033 3 C s 44 16.676164 2 C px
160 -16.290611 6 C px 264 -11.063378 11 H s
Vector 61 Occ=0.000000D+00 E= 1.602194D-01
MO Center= 1.9D-01, -4.4D-03, 1.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.490266 1 C s 15 9.148148 1 C px
101 8.213042 4 C s 274 -7.135257 12 H s
264 -7.080276 11 H s 131 6.760208 5 C px
73 6.102317 3 C px 244 5.630483 9 H s
102 -5.205329 4 C px 17 -4.721944 1 C pz
Vector 62 Occ=0.000000D+00 E= 1.602898D-01
MO Center= -6.9D-01, -3.3D-02, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.347515 1 C px 104 3.171629 4 C pz
14 3.110599 1 C s 75 -2.028600 3 C pz
101 2.003020 4 C s 133 -1.994194 5 C pz
264 -1.739620 11 H s 274 -1.687694 12 H s
17 1.444331 1 C pz 244 1.359985 9 H s
Vector 63 Occ=0.000000D+00 E= 1.686391D-01
MO Center= -6.9D-01, -3.6D-02, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.166709 3 C py 43 3.127393 2 C s
159 -3.076841 6 C s 132 -2.989218 5 C py
103 2.765225 4 C py 68 -2.047125 3 C s
126 2.044141 5 C s 131 1.983401 5 C px
73 -1.624346 3 C px 39 -1.528518 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702906D-01
MO Center= -5.4D-01, -3.7D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.941631 4 C pz 75 -4.793185 3 C pz
133 -4.809218 5 C pz 46 4.203342 2 C pz
162 4.221698 6 C pz 17 -4.131809 1 C pz
102 2.675651 4 C px 131 -2.198533 5 C px
73 -2.173733 3 C px 15 -1.924819 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836864D-01
MO Center= -5.5D-01, -6.8D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.149395 3 C py 132 9.936801 5 C py
161 -9.605335 6 C py 45 -9.033457 2 C py
103 -8.330118 4 C py 274 7.355742 12 H s
264 -7.251961 11 H s 284 -5.159221 13 H s
43 5.123852 2 C s 254 5.047765 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871148D-01
MO Center= -3.4D-01, 2.2D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.562812 1 C s 101 -15.008873 4 C s
72 -11.325750 3 C s 130 -11.324979 5 C s
45 9.450225 2 C py 161 -8.560252 6 C py
43 8.020298 2 C s 132 7.951594 5 C py
159 7.804653 6 C s 74 -7.757221 3 C py
Vector 67 Occ=0.000000D+00 E= 1.923606D-01
MO Center= 1.5D+00, 8.0D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.846513 3 C pz 133 -1.824702 5 C pz
46 -1.562309 2 C pz 162 1.539734 6 C pz
239 -1.294879 8 Na dyz 160 0.808139 6 C px
44 -0.796767 2 C px 73 0.738285 3 C px
131 -0.709868 5 C px 236 -0.577026 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962515D-01
MO Center= -1.7D+00, -8.9D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.985602 4 C s 14 -14.538558 1 C s
44 -11.553701 2 C px 160 -11.242619 6 C px
15 8.874717 1 C px 43 -8.170964 2 C s
244 8.186581 9 H s 254 -8.058817 10 H s
284 -8.060649 13 H s 159 -7.969963 6 C s
Vector 69 Occ=0.000000D+00 E= 2.196175D-01
MO Center= -1.7D-01, -4.9D-03, 1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.261439 1 C s 72 -29.848996 3 C s
130 -29.690425 5 C s 45 12.300115 2 C py
161 -11.289491 6 C py 160 10.759138 6 C px
15 10.088891 1 C px 44 9.558682 2 C px
73 7.957988 3 C px 131 7.518223 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264240D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.498981 2 C s 159 -74.818837 6 C s
16 -32.523920 1 C py 103 -23.045627 4 C py
45 -15.584756 2 C py 161 -14.496184 6 C py
72 12.844005 3 C s 130 -12.493300 5 C s
131 -12.219238 5 C px 73 11.864816 3 C px
Vector 71 Occ=0.000000D+00 E= 2.320987D-01
MO Center= -4.8D-01, -2.2D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -3.636392 2 C pz 162 -3.594535 6 C pz
17 3.561310 1 C pz 75 2.871800 3 C pz
133 2.866930 5 C pz 15 1.816748 1 C px
104 -1.787335 4 C pz 160 -1.555796 6 C px
44 -1.493387 2 C px 73 1.325395 3 C px
Vector 72 Occ=0.000000D+00 E= 2.414234D-01
MO Center= -7.2D-01, -4.5D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -65.028921 5 C s 72 63.807571 3 C s
16 -48.555995 1 C py 160 45.820132 6 C px
44 -43.947962 2 C px 73 -36.367387 3 C px
131 35.824180 5 C px 43 -29.346131 2 C s
159 28.686473 6 C s 103 27.044808 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431585D-01
MO Center= 1.7D+00, 8.9D-02, -6.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.545579 1 C s 101 43.862144 4 C s
72 -34.876457 3 C s 130 -32.437427 5 C s
159 -27.042617 6 C s 43 -25.735471 2 C s
102 -22.603105 4 C px 15 12.630567 1 C px
45 12.598386 2 C py 161 -11.756321 6 C py
Vector 74 Occ=0.000000D+00 E= 2.532365D-01
MO Center= 7.9D-01, 4.5D-02, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 87.118312 4 C s 43 -43.578517 2 C s
159 -42.651201 6 C s 73 -20.084415 3 C px
131 -18.003792 5 C px 132 -16.372388 5 C py
160 -15.298845 6 C px 44 -15.032410 2 C px
74 14.592048 3 C py 75 7.744286 3 C pz
Vector 75 Occ=0.000000D+00 E= 2.550459D-01
MO Center= 1.7D+00, 8.5D-02, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.669612 4 C s 43 -8.040195 2 C s
159 -7.997946 6 C s 75 4.573500 3 C pz
133 4.592861 5 C pz 104 -4.303207 4 C pz
102 -3.397322 4 C px 160 -3.319345 6 C px
44 -3.242626 2 C px 132 -2.724458 5 C py
Vector 76 Occ=0.000000D+00 E= 2.621830D-01
MO Center= -2.2D-01, -9.2D-03, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.956136 1 C s 102 -5.008093 4 C px
264 -4.172676 11 H s 274 -4.149900 12 H s
101 3.202298 4 C s 74 3.007272 3 C py
244 -2.947991 9 H s 131 2.908502 5 C px
130 2.864924 5 C s 73 2.820406 3 C px
Vector 77 Occ=0.000000D+00 E= 2.877923D-01
MO Center= 1.9D+00, 9.9D-02, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.992471 1 C s 101 29.764080 4 C s
130 -25.298250 5 C s 72 -24.383054 3 C s
102 -22.361560 4 C px 43 -16.168420 2 C s
159 -16.244539 6 C s 15 14.020762 1 C px
131 12.879348 5 C px 73 11.727303 3 C px
Vector 78 Occ=0.000000D+00 E= 3.037012D-01
MO Center= -4.3D-01, -2.3D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.999918 1 C py 72 -39.627460 3 C s
130 39.519513 5 C s 160 -29.915757 6 C px
44 28.531085 2 C px 43 -23.609330 2 C s
159 23.605802 6 C s 45 14.919715 2 C py
132 -13.219163 5 C py 46 -12.823406 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132570D-01
MO Center= -1.4D+00, -7.7D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.874619 1 C s 101 -30.688818 4 C s
130 -21.024185 5 C s 72 -20.175833 3 C s
159 17.294654 6 C s 43 16.901707 2 C s
45 14.853248 2 C py 160 14.402299 6 C px
73 14.298076 3 C px 161 -13.778548 6 C py
Vector 80 Occ=0.000000D+00 E= 3.184995D-01
MO Center= 1.8D+00, 1.1D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.903922 3 C s 130 -54.263104 5 C s
16 -39.513040 1 C py 160 36.466876 6 C px
44 -34.959871 2 C px 73 -31.775091 3 C px
131 30.131424 5 C px 45 -20.297567 2 C py
43 -18.235705 2 C s 159 17.791127 6 C s
Vector 81 Occ=0.000000D+00 E= 3.245939D-01
MO Center= -1.6D+00, -7.4D-02, 7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.346747 4 C s 43 -17.373018 2 C s
159 -17.452385 6 C s 15 15.320270 1 C px
14 14.158597 1 C s 244 10.260940 9 H s
72 -8.361023 3 C s 130 -8.029389 5 C s
97 -7.853446 4 C s 44 -7.664223 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279321D-01
MO Center= -1.5D-01, -2.8D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.386704 4 C s 132 -11.984434 5 C py
74 11.701858 3 C py 43 -11.140416 2 C s
159 -10.947773 6 C s 161 8.964843 6 C py
45 -8.915471 2 C py 72 7.116626 3 C s
264 -7.128321 11 H s 274 -7.110002 12 H s
Vector 83 Occ=0.000000D+00 E= 3.313752D-01
MO Center= -7.6D-01, -2.4D-02, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.671977 6 C s 43 14.065674 2 C s
44 11.620627 2 C px 161 -11.386868 6 C py
160 -10.630232 6 C px 45 -10.487797 2 C py
103 -10.131533 4 C py 254 9.011284 10 H s
284 -8.919410 13 H s 131 -7.223256 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413622D-01
MO Center= 2.1D+00, 1.1D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.167224 7 O pz 221 -2.017567 8 Na pz
189 1.629282 7 O px 14 1.513244 1 C s
237 1.239741 8 Na dxz 224 1.159175 8 Na pz
101 1.110854 4 C s 219 -0.880035 8 Na px
104 -0.864360 4 C pz 102 -0.858360 4 C px
Vector 85 Occ=0.000000D+00 E= 3.435186D-01
MO Center= 3.5D-01, 4.4D-03, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.141325 2 C s 159 -45.708515 6 C s
130 31.895066 5 C s 72 -31.732417 3 C s
131 -30.348848 5 C px 73 30.179435 3 C px
103 -27.434062 4 C py 44 24.755040 2 C px
160 -24.641921 6 C px 16 16.765043 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585895D-01
MO Center= 2.3D+00, 1.2D-01, -8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.352748 1 C s 72 -16.107387 3 C s
130 -15.711474 5 C s 101 12.200271 4 C s
15 7.353855 1 C px 45 7.376948 2 C py
73 7.270846 3 C px 131 7.035050 5 C px
97 6.929783 4 C s 161 -6.947276 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732604D-01
MO Center= -6.4D-01, -3.4D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.566623 1 C s 101 28.086281 4 C s
72 -24.705511 3 C s 130 -24.626145 5 C s
15 22.518304 1 C px 43 -12.674463 2 C s
159 -12.724835 6 C s 45 12.398627 2 C py
161 -12.443624 6 C py 244 10.952511 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859810D-01
MO Center= -9.2D-01, -4.7D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.081183 2 C s 159 -22.141258 6 C s
103 -16.931538 4 C py 131 -16.847650 5 C px
73 15.835955 3 C px 72 -11.894233 3 C s
130 11.855643 5 C s 44 10.527314 2 C px
74 10.497044 3 C py 160 -10.006949 6 C px
Vector 89 Occ=0.000000D+00 E= 4.128942D-01
MO Center= 4.8D-01, 2.5D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.532400 4 C s 14 12.516521 1 C s
188 -5.823800 7 O s 161 -5.230642 6 C py
45 5.148187 2 C py 72 -4.062109 3 C s
130 -4.040886 5 C s 254 -3.721880 10 H s
284 -3.691160 13 H s 10 3.520163 1 C s
Vector 90 Occ=0.000000D+00 E= 4.166472D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.621831 4 C s 218 1.223417 8 Na pz
191 -1.201590 7 O pz 159 -1.018593 6 C s
43 -0.905560 2 C s 104 0.856794 4 C pz
221 -0.669321 8 Na pz 224 0.663811 8 Na pz
208 -0.603816 8 Na s 14 -0.584376 1 C s
Vector 91 Occ=0.000000D+00 E= 4.192722D-01
MO Center= -3.5D-01, -1.6D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.599324 2 C s 159 -10.500897 6 C s
161 -8.209594 6 C py 45 -8.010513 2 C py
68 -4.634281 3 C s 126 4.622802 5 C s
103 -4.377539 4 C py 284 -4.279790 13 H s
254 4.238620 10 H s 39 -2.922617 2 C s
Vector 92 Occ=0.000000D+00 E= 4.360874D-01
MO Center= 2.4D-01, 1.5D-02, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.410520 4 C s 14 18.821008 1 C s
43 -16.365548 2 C s 159 -16.037673 6 C s
102 -10.159426 4 C px 188 -8.914215 7 O s
130 -7.851843 5 C s 72 -7.027652 3 C s
189 6.578718 7 O px 208 -6.360609 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476204D-01
MO Center= -2.3D-01, -1.3D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.345099 1 C s 101 20.850540 4 C s
102 -9.957398 4 C px 15 8.988163 1 C px
159 -8.992317 6 C s 43 -8.849543 2 C s
72 -8.407375 3 C s 130 -8.095210 5 C s
161 -6.786616 6 C py 45 6.467815 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536400D-01
MO Center= 1.8D+00, 8.9D-02, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.517276 3 C s 130 -28.324970 5 C s
16 -20.070933 1 C py 160 18.630067 6 C px
73 -18.043299 3 C px 44 -17.582900 2 C px
131 17.472129 5 C px 159 12.387380 6 C s
43 -12.169466 2 C s 45 -11.132051 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748642D-01
MO Center= 4.7D-02, 1.8D-03, 8.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.983200 4 C s 14 25.741612 1 C s
102 -17.880502 4 C px 43 -14.841956 2 C s
159 -14.807743 6 C s 72 -9.843630 3 C s
130 -9.774823 5 C s 104 7.791303 4 C pz
161 -5.900520 6 C py 15 5.561803 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877455D-01
MO Center= -6.6D-01, -3.4D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.333793 3 C s 130 -12.254541 5 C s
16 -9.341010 1 C py 160 6.955781 6 C px
44 -6.434995 2 C px 43 6.395350 2 C s
159 -6.397284 6 C s 45 -5.520659 2 C py
39 -5.120211 2 C s 155 5.112164 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124287D-01
MO Center= -1.1D+00, -5.1D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.581801 1 C s 97 8.886276 4 C s
188 -6.178575 7 O s 72 -5.513393 3 C s
130 -5.432324 5 C s 10 -5.070635 1 C s
243 -4.006809 9 H s 244 -3.882644 9 H s
68 3.127258 3 C s 126 3.132843 5 C s
center of mass
--------------
x = 0.59953335 y = 0.03107728 z = -0.09787575
moments of inertia (a.u.)
------------------
619.138987850726 -63.658144219296 687.935422541136
-63.658144219296 1866.644459783953 36.476359183786
687.935422541136 36.476359183786 1880.026979901067
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.818649 -10.775741 -10.775741 25.370130
1 0 1 0 0.200938 -0.561466 -0.561466 1.323869
1 0 0 1 -1.701023 -0.247122 -0.247122 -1.206780
2 2 0 0 -5.593563 -409.626669 -409.626669 813.659775
2 1 1 0 1.480852 -15.132432 -15.132432 31.745715
2 1 0 1 -13.531692 170.025715 170.025715 -353.583122
2 0 2 0 -33.931754 -112.251383 -112.251383 190.571012
2 0 1 1 -0.720456 9.067034 9.067034 -18.854525
2 0 0 2 -31.826785 -93.625767 -93.625767 155.424748
Line search:
step= 1.00 grad=-1.3D-06 hess= 5.7D-07 energy= -469.303228 mode=accept
new step= 1.00 predicted energy= -469.303228
--------
Step 35
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.15691159 -0.10830554 1.03284796
2 C 6.0000 -1.56634277 1.12020995 0.74295238
3 C 6.0000 -0.29603330 1.18943702 0.18755983
4 C 6.0000 0.44646568 0.02137609 -0.10373168
5 C 6.0000 -0.17170481 -1.21458720 0.19794732
6 C 6.0000 -1.44263490 -1.27196186 0.75309801
7 O 8.0000 1.64737403 0.08173016 -0.62780389
8 Na 11.0000 3.45196616 0.17845734 -1.43802410
9 H 1.0000 -3.14762718 -0.15775563 1.46311040
10 H 1.0000 -2.10336898 2.03735547 0.95383402
11 H 1.0000 0.15474872 2.14882384 -0.03501209
12 H 1.0000 0.37623237 -2.12407214 -0.01601880
13 H 1.0000 -1.88233910 -2.23767265 0.97213950
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 334.9329959576
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
25.3701303087 1.3238694810 -1.2067797036
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70399E-07
Largest S eigenvalue : 6.30527E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.31D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 33488.6
Time prior to 1st pass: 33488.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032280671 -8.04D+02 2.40D-06 1.24D-07 33552.9
d= 0,ls=0.0,diis 2 -469.3032280149 5.23D-08 1.62D-06 5.19D-07 33617.1
Total DFT energy = -469.303228014871
One electron energy = -1310.605514111023
Coulomb energy = 563.994076221313
Exchange-Corr. energy = -57.624786082723
Nuclear repulsion energy = 334.932995957562
Numeric. integr. density = 60.000005565435
Total iterative time = 128.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246586D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658520 8 Na s 207 0.455466 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183471D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.580050 8 Na pz 212 0.432911 8 Na pz
213 0.257217 8 Na px 210 0.191956 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183357D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633656 8 Na py 211 0.473064 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181535D+00
MO Center= 3.4D+00, 1.8D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.574895 8 Na px 210 0.430747 8 Na px
215 -0.255686 8 Na pz 212 -0.191583 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371384D-01
MO Center= 1.3D+00, 6.4D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474425 7 O s 184 0.372713 7 O s
93 0.200357 4 C s 176 -0.163861 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960165D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234888 2 C s 151 0.234862 6 C s
6 0.232894 1 C s 64 0.180116 3 C s
122 0.180115 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995394D-01
MO Center= -8.7D-01, -4.5D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254568 2 C s 151 -0.254521 6 C s
64 0.246803 3 C s 122 -0.246974 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740627D-01
MO Center= -8.4D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289429 1 C s 93 -0.227366 4 C s
64 -0.191576 3 C s 122 -0.191363 5 C s
180 0.164196 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606574D-01
MO Center= -7.7D-01, -4.0D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207140 2 C s 151 -0.207289 6 C s
64 -0.203465 3 C s 122 0.203380 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402465D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240807 4 C s 6 0.218736 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664499D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146697 1 C px 242 -0.133363 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162461D-01
MO Center= -3.0D-01, -1.6D-02, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171716 7 O px 93 0.159627 4 C s
Vector 21 Occ=2.000000D+00 E=-4.142981D-01
MO Center= -7.1D-01, -3.6D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185427 4 C py 8 0.168874 1 C py
152 0.154777 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797497D-01
MO Center= -1.2D-01, -6.0D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204996 7 O px 94 0.187237 4 C px
185 -0.185254 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753133D-01
MO Center= -9.1D-01, -4.7D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153432 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456471D-01
MO Center= 1.6D-01, 7.5D-03, 2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.197831 4 C pz 183 0.184979 7 O pz
187 0.170477 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184322D-01
MO Center= -1.2D+00, -5.9D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167537 1 C px 152 -0.151911 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070711D-01
MO Center= -7.1D-01, -3.6D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181187 1 C py 37 -0.154051 2 C py
153 -0.150389 6 C py
Vector 27 Occ=2.000000D+00 E=-2.785017D-01
MO Center= -4.0D-01, -2.1D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225088 7 O pz 187 0.216632 7 O pz
9 -0.173862 1 C pz 179 0.155908 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.141976D-01
MO Center= 1.3D+00, 6.2D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386701 7 O py 182 0.375314 7 O py
99 -0.271975 4 C py 178 0.263253 7 O py
190 0.157815 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104449D-01
MO Center= -8.8D-01, -4.5D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185119 2 C pz 154 -0.185116 6 C pz
67 0.181860 3 C pz 125 -0.181991 5 C pz
42 0.155501 2 C pz 158 -0.155525 6 C pz
71 0.152838 3 C pz 129 -0.152950 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598797D-01
MO Center= -1.7D-01, -8.7D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226188 7 O pz 183 0.218333 7 O pz
9 0.186191 1 C pz 13 0.180431 1 C pz
179 0.151663 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.663966D-02
MO Center= 4.3D+00, 2.3D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092311 8 Na s 209 0.381522 8 Na s
207 -0.208772 8 Na s 97 -0.175488 4 C s
189 -0.174702 7 O px
Vector 32 Occ=0.000000D+00 E=-8.894682D-03
MO Center= 3.9D+00, 2.1D-01, -1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.256088 2 C s 159 -1.254997 6 C s
264 -0.836911 11 H s 274 0.837834 12 H s
74 0.779398 3 C py 132 0.758175 5 C py
72 0.736021 3 C s 130 -0.738594 5 C s
16 -0.696350 1 C py 45 -0.696446 2 C py
Vector 33 Occ=0.000000D+00 E=-8.247260D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.387265 8 Na pz 221 0.349276 8 Na pz
228 0.317849 8 Na pz 104 -0.290623 4 C pz
222 0.173188 8 Na px 102 -0.163355 4 C px
219 0.151251 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.097668D-03
MO Center= 7.1D+00, 3.7D-01, -3.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.017056 1 C s 102 -1.234112 4 C px
101 1.018952 4 C s 209 0.987003 8 Na s
225 -0.963169 8 Na s 226 -0.824758 8 Na px
130 -0.803941 5 C s 72 -0.794081 3 C s
208 0.647223 8 Na s 161 -0.640158 6 C py
Vector 35 Occ=0.000000D+00 E= 6.301031D-03
MO Center= 6.6D-01, 3.0D-02, -2.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.900788 1 C s 225 1.130232 8 Na s
102 -1.112065 4 C px 101 1.067715 4 C s
72 -1.031794 3 C s 130 -1.029467 5 C s
43 -0.909632 2 C s 159 -0.898052 6 C s
15 0.742344 1 C px 226 -0.544949 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828645D-02
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.677035 8 Na py 72 -1.450199 3 C s
130 1.451760 5 C s 223 -1.434682 8 Na py
159 -1.098109 6 C s 43 1.082446 2 C s
73 1.061576 3 C px 131 -1.026776 5 C px
160 -0.924192 6 C px 44 0.884099 2 C px
Vector 37 Occ=0.000000D+00 E= 1.917600D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.545138 8 Na pz 224 -1.203810 8 Na pz
226 0.695819 8 Na px 222 -0.547456 8 Na px
104 0.250474 4 C pz 102 0.153658 4 C px
Vector 38 Occ=0.000000D+00 E= 2.375016D-02
MO Center= 9.6D-01, 4.8D-02, -3.4D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.334768 1 C s 102 -2.031960 4 C px
222 -1.730322 8 Na px 244 -1.451070 9 H s
72 -1.379630 3 C s 130 -1.367838 5 C s
45 1.195443 2 C py 161 -1.171173 6 C py
209 1.118178 8 Na s 284 -1.051830 13 H s
Vector 39 Occ=0.000000D+00 E= 3.068328D-02
MO Center= -8.3D-01, -4.2D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.585747 3 C pz 133 0.584474 5 C pz
46 0.563702 2 C pz 162 -0.562879 6 C pz
42 0.260879 2 C pz 158 -0.260935 6 C pz
71 -0.257407 3 C pz 129 0.257610 5 C pz
73 -0.254436 3 C px 131 0.254483 5 C px
Vector 40 Occ=0.000000D+00 E= 3.524999D-02
MO Center= -2.6D-01, 1.0D-02, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.955662 2 C s 159 -3.927829 6 C s
264 -3.298883 11 H s 274 3.290773 12 H s
254 -3.102731 10 H s 284 3.060659 13 H s
16 -2.676938 1 C py 72 2.504269 3 C s
130 -2.510854 5 C s 44 -2.438145 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671380D-02
MO Center= 1.2D+00, 4.8D-02, -4.6D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.254774 1 C s 244 -3.054154 9 H s
284 -2.193977 13 H s 254 -2.134257 10 H s
159 1.904409 6 C s 43 1.812128 2 C s
222 1.741776 8 Na px 226 -1.725784 8 Na px
45 1.593300 2 C py 161 -1.597555 6 C py
Vector 42 Occ=0.000000D+00 E= 4.772075D-02
MO Center= -3.1D-01, -1.8D-02, 2.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.626882 4 C s 14 8.414392 1 C s
15 6.267110 1 C px 43 -5.585885 2 C s
159 -5.570213 6 C s 264 -5.410634 11 H s
274 -5.394318 12 H s 244 5.230386 9 H s
74 4.260048 3 C py 132 -4.097200 5 C py
Vector 43 Occ=0.000000D+00 E= 5.159254D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.771216 1 C pz 104 0.500191 4 C pz
224 0.491755 8 Na pz 46 -0.400125 2 C pz
162 -0.401697 6 C pz 100 0.359140 4 C pz
15 0.345226 1 C px 133 -0.315982 5 C pz
75 -0.310379 3 C pz 13 0.298620 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865524D-02
MO Center= -6.8D-01, -3.6D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.991539 2 C s 159 -9.988861 6 C s
264 -7.346459 11 H s 274 7.336212 12 H s
131 -6.995742 5 C px 73 6.543184 3 C px
103 -6.416568 4 C py 254 5.546245 10 H s
284 -5.519040 13 H s 44 4.942953 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207638D-02
MO Center= 2.3D+00, 1.2D-01, -9.6D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.478741 1 C s 101 6.247254 4 C s
102 -5.479078 4 C px 244 4.277872 9 H s
15 4.224548 1 C px 130 -4.201112 5 C s
72 -4.176762 3 C s 284 -3.614347 13 H s
254 -3.569827 10 H s 161 -3.530182 6 C py
Vector 46 Occ=0.000000D+00 E= 7.940780D-02
MO Center= 3.9D+00, 2.1D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.811633 8 Na py 43 2.652113 2 C s
159 -2.597023 6 C s 72 -1.818871 3 C s
130 1.768311 5 C s 220 1.668062 8 Na py
73 1.488773 3 C px 227 1.395383 8 Na py
131 -1.377281 5 C px 132 -1.059312 5 C py
Vector 47 Occ=0.000000D+00 E= 8.121707D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.328886 8 Na pz 221 -1.464732 8 Na pz
228 -1.224826 8 Na pz 222 1.038306 8 Na px
219 -0.653868 8 Na px 104 -0.603488 4 C pz
226 -0.545796 8 Na px 191 0.311901 7 O pz
102 -0.261334 4 C px 75 0.193204 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183674D-02
MO Center= 6.8D-02, 1.3D-03, 4.3D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.747304 1 C s 254 -5.570828 10 H s
284 -5.573635 13 H s 244 5.350965 9 H s
72 -5.036037 3 C s 130 -5.036857 5 C s
264 4.654467 11 H s 274 4.657240 12 H s
45 4.421625 2 C py 161 -4.423462 6 C py
Vector 49 Occ=0.000000D+00 E= 9.346328D-02
MO Center= 3.8D-01, 2.1D-02, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.827891 1 C s 102 -7.281518 4 C px
130 -5.736828 5 C s 72 -5.673347 3 C s
131 3.333538 5 C px 73 3.203236 3 C px
104 3.197848 4 C pz 43 -2.764746 2 C s
159 -2.758095 6 C s 208 2.547960 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665807D-02
MO Center= -1.2D+00, -5.8D-02, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.862838 1 C pz 101 -0.665466 4 C s
14 -0.523114 1 C s 75 0.464397 3 C pz
133 0.466147 5 C pz 224 -0.455356 8 Na pz
221 0.313960 8 Na pz 43 0.287225 2 C s
159 0.267416 6 C s 104 -0.263056 4 C pz
Vector 51 Occ=0.000000D+00 E= 1.052272D-01
MO Center= 3.2D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.882921 1 C s 101 13.586955 4 C s
43 -7.246821 2 C s 159 -7.177489 6 C s
102 -6.912727 4 C px 72 -5.807054 3 C s
130 -5.777249 5 C s 209 3.967834 8 Na s
15 3.662706 1 C px 161 -3.218882 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111236D-01
MO Center= -3.7D-01, -2.0D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.811357 3 C pz 133 -0.804280 5 C pz
162 -0.425974 6 C pz 46 0.420149 2 C pz
73 0.406064 3 C px 131 -0.395749 5 C px
239 0.308821 8 Na dyz 160 -0.258729 6 C px
44 0.253991 2 C px 71 -0.246956 3 C pz
Vector 53 Occ=0.000000D+00 E= 1.217164D-01
MO Center= 1.1D-01, 6.9D-03, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.150959 2 C pz 162 1.144587 6 C pz
133 -1.035788 5 C pz 75 -1.025566 3 C pz
224 0.592758 8 Na pz 14 0.571377 1 C s
191 0.549757 7 O pz 160 0.542511 6 C px
44 0.515387 2 C px 102 -0.485325 4 C px
Vector 54 Occ=0.000000D+00 E= 1.306137D-01
MO Center= -7.8D-01, -5.1D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.448501 2 C px 160 -3.425487 6 C px
103 -3.063775 4 C py 130 2.859393 5 C s
72 -2.728140 3 C s 43 2.336852 2 C s
159 -2.051494 6 C s 254 1.569867 10 H s
284 -1.518405 13 H s 46 -1.506076 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.363980D-01
MO Center= -7.2D-01, -2.8D-02, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.858720 4 C s 43 -19.693137 2 C s
159 -19.696916 6 C s 15 8.160705 1 C px
132 -7.566299 5 C py 244 7.214063 9 H s
14 7.162476 1 C s 74 6.979471 3 C py
73 -6.485286 3 C px 131 -5.716307 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464741D-01
MO Center= -4.0D-01, -5.3D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.685264 1 C s 101 29.040706 4 C s
72 -19.834164 3 C s 130 -19.534095 5 C s
102 -13.480335 4 C px 159 -13.117991 6 C s
43 -12.959686 2 C s 15 12.709823 1 C px
45 10.865711 2 C py 161 -10.912268 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469682D-01
MO Center= 5.0D-01, 2.8D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.629013 2 C pz 162 -1.613424 6 C pz
75 -1.407644 3 C pz 133 1.348786 5 C pz
239 -0.893792 8 Na dyz 44 0.869003 2 C px
160 -0.835858 6 C px 159 -0.429713 6 C s
236 -0.402991 8 Na dxy 131 0.397155 5 C px
Vector 58 Occ=0.000000D+00 E= 1.479699D-01
MO Center= -1.4D+00, 1.4D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.925811 1 C py 44 8.847770 2 C px
160 -8.501306 6 C px 130 8.318515 5 C s
72 -8.182322 3 C s 254 7.275600 10 H s
284 -7.079685 13 H s 43 -4.750296 2 C s
132 -4.690172 5 C py 159 4.691739 6 C s
Vector 59 Occ=0.000000D+00 E= 1.486031D-01
MO Center= -2.1D+00, -1.5D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.859169 1 C px 244 7.913121 9 H s
159 -6.002398 6 C s 43 -5.909600 2 C s
101 5.023637 4 C s 130 -4.862427 5 C s
14 4.517077 1 C s 72 -4.486597 3 C s
74 3.886209 3 C py 17 -3.847503 1 C pz
Vector 60 Occ=0.000000D+00 E= 1.575373D-01
MO Center= -3.3D-01, -2.0D-03, 2.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.133136 2 C s 159 -46.153275 6 C s
131 -25.303055 5 C px 73 25.013646 3 C px
103 -21.353772 4 C py 130 19.085211 5 C s
72 -18.979504 3 C s 44 16.678219 2 C px
160 -16.293368 6 C px 264 -11.066522 11 H s
Vector 61 Occ=0.000000D+00 E= 1.602176D-01
MO Center= 1.9D-01, -6.5D-03, 2.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.478749 1 C s 15 9.134209 1 C px
101 8.205249 4 C s 274 -7.134402 12 H s
264 -7.068166 11 H s 131 6.768162 5 C px
73 6.087375 3 C px 244 5.624554 9 H s
102 -5.206033 4 C px 17 -4.727730 1 C pz
Vector 62 Occ=0.000000D+00 E= 1.602899D-01
MO Center= -6.9D-01, -3.3D-02, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.387441 1 C px 14 3.166449 1 C s
104 3.178557 4 C pz 75 -2.037724 3 C pz
101 2.042390 4 C s 133 -2.005808 5 C pz
264 -1.768513 11 H s 274 -1.719382 12 H s
17 1.423800 1 C pz 244 1.384472 9 H s
Vector 63 Occ=0.000000D+00 E= 1.686388D-01
MO Center= -6.9D-01, -3.6D-02, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.167068 3 C py 43 3.126175 2 C s
159 -3.074183 6 C s 132 -2.989413 5 C py
103 2.766328 4 C py 68 -2.047280 3 C s
126 2.044050 5 C s 131 1.984726 5 C px
73 -1.624452 3 C px 39 -1.528379 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702890D-01
MO Center= -5.4D-01, -3.7D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.941958 4 C pz 75 -4.793370 3 C pz
133 -4.809371 5 C pz 46 4.203380 2 C pz
162 4.221691 6 C pz 17 -4.132188 1 C pz
102 2.674790 4 C px 131 -2.198126 5 C px
73 -2.173245 3 C px 15 -1.923650 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836862D-01
MO Center= -5.5D-01, -6.7D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.152000 3 C py 132 9.933565 5 C py
161 -9.601816 6 C py 45 -9.038859 2 C py
103 -8.329346 4 C py 274 7.353307 12 H s
264 -7.253208 11 H s 284 -5.156787 13 H s
43 5.121641 2 C s 254 5.050416 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871143D-01
MO Center= -3.4D-01, 2.1D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.566310 1 C s 101 -15.002583 4 C s
72 -11.327488 3 C s 130 -11.325806 5 C s
45 9.447469 2 C py 161 -8.564661 6 C py
43 8.019370 2 C s 132 7.954656 5 C py
159 7.799617 6 C s 74 -7.751765 3 C py
Vector 67 Occ=0.000000D+00 E= 1.923587D-01
MO Center= 1.5D+00, 8.0D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.847814 3 C pz 133 -1.825254 5 C pz
46 -1.562280 2 C pz 162 1.538830 6 C pz
239 -1.294859 8 Na dyz 160 0.809175 6 C px
44 -0.798302 2 C px 73 0.736423 3 C px
131 -0.707721 5 C px 236 -0.576974 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962536D-01
MO Center= -1.7D+00, -9.0D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.987196 4 C s 14 -14.535515 1 C s
44 -11.553075 2 C px 160 -11.243203 6 C px
15 8.876225 1 C px 43 -8.168107 2 C s
244 8.187361 9 H s 254 -8.058034 10 H s
284 -8.061628 13 H s 159 -7.974417 6 C s
Vector 69 Occ=0.000000D+00 E= 2.196175D-01
MO Center= -1.7D-01, -4.9D-03, 1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.259378 1 C s 72 -29.849563 3 C s
130 -29.687932 5 C s 45 12.299601 2 C py
161 -11.289665 6 C py 160 10.757761 6 C px
15 10.088759 1 C px 44 9.559796 2 C px
73 7.959458 3 C px 131 7.516275 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264246D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.501246 2 C s 159 -74.819422 6 C s
16 -32.522299 1 C py 103 -23.046413 4 C py
45 -15.584179 2 C py 161 -14.495182 6 C py
72 12.842376 3 C s 130 -12.489990 5 C s
131 -12.220666 5 C px 73 11.866257 3 C px
Vector 71 Occ=0.000000D+00 E= 2.320989D-01
MO Center= -4.8D-01, -2.2D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -3.636435 2 C pz 162 -3.594867 6 C pz
17 3.560658 1 C pz 75 2.871165 3 C pz
133 2.866649 5 C pz 15 1.818615 1 C px
104 -1.786500 4 C pz 160 -1.555539 6 C px
44 -1.493117 2 C px 73 1.326129 3 C px
Vector 72 Occ=0.000000D+00 E= 2.414236D-01
MO Center= -7.2D-01, -4.5D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -65.037895 5 C s 72 63.795094 3 C s
16 -48.555441 1 C py 160 45.820956 6 C px
44 -43.945436 2 C px 73 -36.363816 3 C px
131 35.825028 5 C px 43 -29.350889 2 C s
159 28.675991 6 C s 103 27.043287 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431570D-01
MO Center= 1.7D+00, 8.9D-02, -6.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.547860 1 C s 101 43.860645 4 C s
72 -34.895971 3 C s 130 -32.419793 5 C s
159 -27.049895 6 C s 43 -25.726451 2 C s
102 -22.602426 4 C px 15 12.629800 1 C px
45 12.604112 2 C py 161 -11.752803 6 C py
Vector 74 Occ=0.000000D+00 E= 2.532353D-01
MO Center= 7.9D-01, 4.5D-02, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 87.115710 4 C s 43 -43.575977 2 C s
159 -42.652185 6 C s 73 -20.084615 3 C px
131 -18.004220 5 C px 132 -16.371511 5 C py
160 -15.297826 6 C px 44 -15.032517 2 C px
74 14.591367 3 C py 75 7.743830 3 C pz
Vector 75 Occ=0.000000D+00 E= 2.550411D-01
MO Center= 1.7D+00, 8.5D-02, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.685714 4 C s 43 -8.046926 2 C s
159 -8.005204 6 C s 75 4.574532 3 C pz
133 4.594164 5 C pz 104 -4.302117 4 C pz
102 -3.399889 4 C px 160 -3.322681 6 C px
44 -3.245494 2 C px 132 -2.728020 5 C py
Vector 76 Occ=0.000000D+00 E= 2.621821D-01
MO Center= -2.2D-01, -9.1D-03, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.952106 1 C s 102 -5.007916 4 C px
264 -4.173766 11 H s 274 -4.150324 12 H s
101 3.212097 4 C s 74 3.010663 3 C py
244 -2.947534 9 H s 131 2.906812 5 C px
130 2.863300 5 C s 73 2.816414 3 C px
Vector 77 Occ=0.000000D+00 E= 2.877881D-01
MO Center= 1.9D+00, 9.9D-02, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 60.987371 1 C s 101 29.766123 4 C s
130 -25.295768 5 C s 72 -24.381751 3 C s
102 -22.360695 4 C px 43 -16.169094 2 C s
159 -16.246612 6 C s 15 14.020630 1 C px
131 12.877166 5 C px 73 11.726126 3 C px
Vector 78 Occ=0.000000D+00 E= 3.037007D-01
MO Center= -4.3D-01, -2.3D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.998473 1 C py 72 -39.624969 3 C s
130 39.518742 5 C s 160 -29.915551 6 C px
44 28.528442 2 C px 43 -23.612201 2 C s
159 23.604784 6 C s 45 14.919733 2 C py
132 -13.220120 5 C py 46 -12.822251 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132589D-01
MO Center= -1.4D+00, -7.7D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.879510 1 C s 101 -30.685476 4 C s
130 -21.028651 5 C s 72 -20.174168 3 C s
159 17.292934 6 C s 43 16.900525 2 C s
45 14.852073 2 C py 160 14.403902 6 C px
73 14.297691 3 C px 161 -13.780842 6 C py
Vector 80 Occ=0.000000D+00 E= 3.184957D-01
MO Center= 1.8D+00, 1.1D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.905955 3 C s 130 -54.262672 5 C s
16 -39.514707 1 C py 160 36.464815 6 C px
44 -34.963008 2 C px 73 -31.776855 3 C px
131 30.127999 5 C px 45 -20.299571 2 C py
43 -18.237650 2 C s 159 17.781409 6 C s
Vector 81 Occ=0.000000D+00 E= 3.245972D-01
MO Center= -1.6D+00, -7.3D-02, 7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.352914 4 C s 43 -17.377214 2 C s
159 -17.454538 6 C s 15 15.317480 1 C px
14 14.149812 1 C s 244 10.259097 9 H s
72 -8.357292 3 C s 130 -8.021037 5 C s
97 -7.855255 4 C s 44 -7.665620 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279282D-01
MO Center= -1.5D-01, -2.6D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.373392 4 C s 132 -11.983768 5 C py
74 11.701807 3 C py 43 -11.112709 2 C s
159 -10.963397 6 C s 45 -8.923273 2 C py
161 8.962500 6 C py 72 7.103716 3 C s
264 -7.132522 11 H s 274 -7.107377 12 H s
Vector 83 Occ=0.000000D+00 E= 3.313754D-01
MO Center= -7.6D-01, -2.5D-02, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.659814 6 C s 43 14.058100 2 C s
44 11.616333 2 C px 161 -11.392891 6 C py
160 -10.627694 6 C px 45 -10.480032 2 C py
103 -10.126542 4 C py 254 9.005766 10 H s
284 -8.923013 13 H s 131 -7.217398 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413568D-01
MO Center= 2.1D+00, 1.1D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.167703 7 O pz 221 -2.017514 8 Na pz
189 1.628269 7 O px 14 1.503530 1 C s
237 1.239774 8 Na dxz 224 1.159161 8 Na pz
101 1.104379 4 C s 219 -0.880182 8 Na px
104 -0.865380 4 C pz 102 -0.856056 4 C px
Vector 85 Occ=0.000000D+00 E= 3.435187D-01
MO Center= 3.5D-01, 4.0D-03, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.147920 2 C s 159 -45.714662 6 C s
130 31.899127 5 C s 72 -31.740162 3 C s
131 -30.353747 5 C px 73 30.184910 3 C px
103 -27.438553 4 C py 44 24.759643 2 C px
160 -24.647234 6 C px 16 16.769554 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585859D-01
MO Center= 2.3D+00, 1.2D-01, -8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.354961 1 C s 72 -16.107206 3 C s
130 -15.713640 5 C s 101 12.202630 4 C s
15 7.354118 1 C px 45 7.378255 2 C py
73 7.269452 3 C px 131 7.036046 5 C px
97 6.928827 4 C s 161 -6.947620 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732595D-01
MO Center= -6.4D-01, -3.4D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.569396 1 C s 101 28.091137 4 C s
72 -24.706880 3 C s 130 -24.627278 5 C s
15 22.520139 1 C px 43 -12.678938 2 C s
159 -12.724988 6 C s 45 12.399503 2 C py
161 -12.444136 6 C py 244 10.953602 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859828D-01
MO Center= -9.2D-01, -4.8D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.075814 2 C s 159 -22.134918 6 C s
103 -16.928423 4 C py 131 -16.843527 5 C px
73 15.832545 3 C px 72 -11.891213 3 C s
130 11.851089 5 C s 44 10.524999 2 C px
74 10.495902 3 C py 160 -10.003866 6 C px
Vector 89 Occ=0.000000D+00 E= 4.128917D-01
MO Center= 4.8D-01, 2.5D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.530644 4 C s 14 12.512844 1 C s
188 -5.824466 7 O s 161 -5.232024 6 C py
45 5.145275 2 C py 72 -4.059804 3 C s
130 -4.040502 5 C s 254 -3.720335 10 H s
284 -3.691859 13 H s 10 3.520599 1 C s
Vector 90 Occ=0.000000D+00 E= 4.166432D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.619333 4 C s 218 1.223445 8 Na pz
191 -1.201316 7 O pz 159 -1.017563 6 C s
43 -0.905547 2 C s 104 0.856886 4 C pz
221 -0.669232 8 Na pz 224 0.663880 8 Na pz
208 -0.604170 8 Na s 14 -0.587804 1 C s
Vector 91 Occ=0.000000D+00 E= 4.192698D-01
MO Center= -3.5D-01, -1.7D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.601189 2 C s 159 -10.501538 6 C s
161 -8.208930 6 C py 45 -8.012075 2 C py
68 -4.633747 3 C s 126 4.623172 5 C s
103 -4.378501 4 C py 284 -4.279411 13 H s
254 4.240117 10 H s 39 -2.922918 2 C s
Vector 92 Occ=0.000000D+00 E= 4.360871D-01
MO Center= 2.4D-01, 1.5D-02, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.409357 4 C s 14 18.820609 1 C s
43 -16.365999 2 C s 159 -16.036828 6 C s
102 -10.160002 4 C px 188 -8.914420 7 O s
130 -7.851619 5 C s 72 -7.027961 3 C s
189 6.578899 7 O px 208 -6.361022 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476158D-01
MO Center= -2.3D-01, -1.3D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.349714 1 C s 101 20.858339 4 C s
102 -9.960237 4 C px 15 8.989438 1 C px
159 -8.997298 6 C s 43 -8.852292 2 C s
72 -8.412092 3 C s 130 -8.094183 5 C s
161 -6.787014 6 C py 45 6.469921 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536363D-01
MO Center= 1.8D+00, 8.9D-02, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.516909 3 C s 130 -28.325184 5 C s
16 -20.071085 1 C py 160 18.629935 6 C px
73 -18.043119 3 C px 44 -17.583055 2 C px
131 17.472441 5 C px 159 12.386974 6 C s
43 -12.169026 2 C s 45 -11.131664 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748640D-01
MO Center= 4.7D-02, 2.0D-03, 8.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.978161 4 C s 14 25.737319 1 C s
102 -17.879043 4 C px 43 -14.839247 2 C s
159 -14.805906 6 C s 72 -9.839229 3 C s
130 -9.776183 5 C s 104 7.790672 4 C pz
161 -5.900545 6 C py 15 5.561117 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877457D-01
MO Center= -6.6D-01, -3.4D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.335383 3 C s 130 -12.253244 5 C s
16 -9.340956 1 C py 160 6.955676 6 C px
44 -6.434914 2 C px 43 6.396032 2 C s
159 -6.395452 6 C s 45 -5.521194 2 C py
39 -5.119298 2 C s 155 5.112396 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124298D-01
MO Center= -1.1D+00, -5.1D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.583923 1 C s 97 8.885790 4 C s
188 -6.178394 7 O s 72 -5.513185 3 C s
130 -5.433951 5 C s 10 -5.070143 1 C s
243 -4.006599 9 H s 244 -3.882234 9 H s
68 3.127233 3 C s 126 3.133075 5 C s
center of mass
--------------
x = 0.59953335 y = 0.03107728 z = -0.09787575
moments of inertia (a.u.)
------------------
619.138987850726 -63.658144219296 687.935422541136
-63.658144219296 1866.644459783953 36.476359183786
687.935422541136 36.476359183786 1880.026979901067
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.818025 -10.776052 -10.776052 25.370130
1 0 1 0 0.200515 -0.561677 -0.561677 1.323869
1 0 0 1 -1.701135 -0.247178 -0.247178 -1.206780
2 2 0 0 -5.591849 -409.625812 -409.625812 813.659775
2 1 1 0 1.481531 -15.132092 -15.132092 31.745715
2 1 0 1 -13.532428 170.025347 170.025347 -353.583122
2 0 2 0 -33.931495 -112.251253 -112.251253 190.571012
2 0 1 1 -0.720827 9.066849 9.066849 -18.854525
2 0 0 2 -31.826464 -93.625606 -93.625606 155.424748
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.075972 -0.204668 1.951800 0.000095 0.000106 0.000049
2 C -2.959959 2.116890 1.403976 -0.000046 -0.000104 0.000002
3 C -0.559422 2.247710 0.354437 -0.000056 0.000095 -0.000057
4 C 0.843698 0.040395 -0.196024 0.000145 -0.000062 0.000096
5 C -0.324475 -2.295237 0.374066 -0.000206 -0.000130 -0.000018
6 C -2.726185 -2.403659 1.423149 -0.000002 -0.000022 -0.000048
7 O 3.113086 0.154448 -1.186377 0.000087 0.000081 -0.000021
8 Na 6.523270 0.337235 -2.717472 0.000033 0.000007 -0.000027
9 H -5.948153 -0.298115 2.764878 -0.000069 -0.000007 -0.000103
10 H -3.974791 3.850044 1.802485 0.000022 0.000001 0.000092
11 H 0.292433 4.060688 -0.066163 -0.000034 -0.000007 -0.000036
12 H 0.710976 -4.013914 -0.030271 -0.000001 0.000012 -0.000018
13 H -3.557105 -4.228588 1.837077 0.000031 0.000031 0.000089
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 164.88 |
----------------------------------------
| WALL | 0.15 | 165.20 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 35 -469.30322801 -8.6D-07 0.00014 0.00003 0.00357 0.01384 33891.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39358 -0.00007
2 Stretch 1 6 1.39375 0.00003
3 Stretch 1 9 1.08124 0.00002
4 Stretch 2 3 1.38814 0.00002
5 Stretch 2 10 1.08352 0.00001
6 Stretch 3 4 1.41440 0.00008
7 Stretch 3 11 1.08313 -0.00001
8 Stretch 4 5 1.41448 0.00014
9 Stretch 4 7 1.31167 0.00008
10 Stretch 4 8 3.29212 0.00006
11 Stretch 5 6 1.38807 -0.00002
12 Stretch 5 12 1.08313 -0.00001
13 Stretch 6 13 1.08347 -0.00002
14 Stretch 7 8 1.98050 -0.00002
15 Bend 1 2 3 120.99737 0.00004
16 Bend 1 2 10 119.71364 -0.00003
17 Bend 1 6 5 120.99744 0.00002
18 Bend 1 6 13 119.70954 -0.00002
19 Bend 2 1 6 118.49512 0.00005
20 Bend 2 1 9 120.75670 -0.00002
21 Bend 2 3 4 121.44036 -0.00001
22 Bend 2 3 11 120.48059 -0.00000
23 Bend 3 2 10 119.28896 -0.00001
24 Bend 3 4 5 116.63235 -0.00006
25 Bend 3 4 7 121.66252 0.00000
26 Bend 3 4 8 121.55520 0.00000
27 Bend 4 3 11 118.07905 0.00001
28 Bend 4 5 6 121.43732 -0.00003
29 Bend 4 5 12 118.06605 0.00001
30 Bend 4 7 8 179.37654 -0.00000
31 Bend 4 8 7 0.24840 0.00000
32 Bend 5 4 7 121.70512 0.00006
33 Bend 5 4 8 121.81082 0.00006
34 Bend 5 6 13 119.29297 0.00000
35 Bend 6 1 9 120.74805 -0.00003
36 Bend 6 5 12 120.49661 0.00002
37 Bend 7 4 8 0.37506 0.00000
38 Torsion 1 2 3 4 -0.05748 -0.00001
39 Torsion 1 2 3 11 179.95947 -0.00001
40 Torsion 1 6 5 4 0.04006 0.00001
41 Torsion 1 6 5 12 179.98973 0.00000
42 Torsion 2 1 6 5 -0.02059 -0.00001
43 Torsion 2 1 6 13 179.89750 -0.00002
44 Torsion 2 3 4 5 0.07293 0.00002
45 Torsion 2 3 4 7 -179.96063 0.00001
46 Torsion 2 3 4 8 179.61738 0.00000
47 Torsion 3 2 1 6 0.02919 0.00001
48 Torsion 3 2 1 9 -179.84354 0.00002
49 Torsion 3 4 5 6 -0.06432 -0.00001
50 Torsion 3 4 5 12 179.98482 -0.00001
51 Torsion 3 4 7 8 -73.48419 0.00001
52 Torsion 3 4 8 7 106.73698 0.00001
53 Torsion 4 3 2 10 179.87805 -0.00002
54 Torsion 4 5 6 13 -179.87836 0.00002
55 Torsion 5 4 3 11 -179.94364 0.00001
56 Torsion 5 4 7 8 106.48055 -0.00001
57 Torsion 5 4 8 7 -73.74221 -0.00001
58 Torsion 5 6 1 9 179.85216 -0.00002
59 Torsion 6 1 2 10 -179.90607 0.00002
60 Torsion 6 5 4 7 179.96925 -0.00000
61 Torsion 6 5 4 8 -179.60752 -0.00000
62 Torsion 7 4 3 11 0.02280 0.00000
63 Torsion 7 4 5 12 0.01840 0.00000
64 Torsion 8 4 3 11 -0.39918 -0.00000
65 Torsion 8 4 5 12 0.44162 0.00001
66 Torsion 9 1 2 10 0.22119 0.00003
67 Torsion 9 1 6 13 -0.22976 -0.00003
68 Torsion 10 2 3 11 -0.10499 -0.00002
69 Torsion 12 5 6 13 0.07131 0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70144E-07
Largest S eigenvalue : 6.30135E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.30D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 33810.5
Time prior to 1st pass: 33810.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032264659 -8.04D+02 6.15D-05 1.40D-05 33874.6
d= 0,ls=0.0,diis 2 -469.3032286301 -2.16D-06 5.03D-06 2.49D-07 33938.7
d= 0,ls=0.0,diis 3 -469.3032286253 4.84D-09 1.98D-06 4.40D-07 34002.8
Total DFT energy = -469.303228625294
One electron energy = -1310.625601068122
Coulomb energy = 564.002909851165
Exchange-Corr. energy = -57.624777501169
Nuclear repulsion energy = 334.944240092832
Numeric. integr. density = 60.000005592514
Total iterative time = 192.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246570D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658519 8 Na s 207 0.455466 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183456D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.580534 8 Na pz 212 0.433269 8 Na pz
213 0.256118 8 Na px 210 0.191140 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183342D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633666 8 Na py 211 0.473070 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181522D+00
MO Center= 3.4D+00, 1.8D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.575378 8 Na px 210 0.431110 8 Na px
215 -0.254615 8 Na pz 212 -0.190778 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371880D-01
MO Center= 1.3D+00, 6.4D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474423 7 O s 184 0.372709 7 O s
93 0.200359 4 C s 176 -0.163861 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960264D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234842 2 C s 151 0.234884 6 C s
6 0.232871 1 C s 64 0.180099 3 C s
122 0.180154 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995403D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254619 2 C s 151 -0.254442 6 C s
64 0.246790 3 C s 122 -0.247012 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740731D-01
MO Center= -8.4D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289436 1 C s 93 -0.227365 4 C s
64 -0.191592 3 C s 122 -0.191312 5 C s
180 0.164199 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606647D-01
MO Center= -7.7D-01, -3.9D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207165 2 C s 151 -0.207284 6 C s
64 -0.203461 3 C s 122 0.203336 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402486D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240795 4 C s 6 0.218728 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664559D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146607 1 C px 242 -0.133341 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162500D-01
MO Center= -3.0D-01, -1.7D-02, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171741 7 O px 93 0.159565 4 C s
Vector 21 Occ=2.000000D+00 E=-4.143111D-01
MO Center= -7.1D-01, -3.4D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185457 4 C py 8 0.168869 1 C py
152 0.154572 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797659D-01
MO Center= -1.2D-01, -6.2D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204956 7 O px 94 0.187085 4 C px
185 -0.185207 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753096D-01
MO Center= -9.1D-01, -4.6D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153692 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456727D-01
MO Center= 1.6D-01, 7.6D-03, 1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.197684 4 C pz 183 0.185101 7 O pz
187 0.170617 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184303D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167341 1 C px 152 -0.151988 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070716D-01
MO Center= -7.1D-01, -3.6D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181218 1 C py 37 -0.154115 2 C py
153 -0.150376 6 C py
Vector 27 Occ=2.000000D+00 E=-2.785145D-01
MO Center= -4.0D-01, -2.0D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225086 7 O pz 187 0.216783 7 O pz
9 -0.173641 1 C pz 179 0.155908 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.142185D-01
MO Center= 1.3D+00, 6.3D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386714 7 O py 182 0.375321 7 O py
99 -0.272017 4 C py 178 0.263258 7 O py
190 0.157832 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104433D-01
MO Center= -8.8D-01, -4.5D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185138 2 C pz 154 -0.185106 6 C pz
67 0.181760 3 C pz 125 -0.181839 5 C pz
42 0.155537 2 C pz 158 -0.155534 6 C pz
71 0.152817 3 C pz 129 -0.152888 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598877D-01
MO Center= -1.7D-01, -8.6D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226299 7 O pz 183 0.218251 7 O pz
9 0.186062 1 C pz 13 0.180132 1 C pz
179 0.151611 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.663333D-02
MO Center= 4.3D+00, 2.2D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092333 8 Na s 209 0.381589 8 Na s
207 -0.208763 8 Na s 97 -0.175544 4 C s
189 -0.174854 7 O px
Vector 32 Occ=0.000000D+00 E=-8.893182D-03
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.256560 2 C s 159 -1.254106 6 C s
264 -0.837053 11 H s 274 0.837567 12 H s
74 0.779460 3 C py 132 0.758236 5 C py
72 0.736172 3 C s 130 -0.738048 5 C s
16 -0.696320 1 C py 45 -0.696698 2 C py
Vector 33 Occ=0.000000D+00 E=-8.247050D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.387761 8 Na pz 221 0.349089 8 Na pz
228 0.318370 8 Na pz 104 -0.295470 4 C pz
222 0.171892 8 Na px 102 -0.152279 4 C px
219 0.151587 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.096392D-03
MO Center= 7.1D+00, 3.7D-01, -3.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.016712 1 C s 102 -1.233962 4 C px
101 1.018762 4 C s 209 0.987137 8 Na s
225 -0.963316 8 Na s 226 -0.825585 8 Na px
130 -0.801719 5 C s 72 -0.795766 3 C s
208 0.647245 8 Na s 161 -0.639892 6 C py
Vector 35 Occ=0.000000D+00 E= 6.300603D-03
MO Center= 6.6D-01, 3.1D-02, -2.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.900525 1 C s 225 1.130186 8 Na s
102 -1.111373 4 C px 101 1.067019 4 C s
72 -1.031304 3 C s 130 -1.029278 5 C s
43 -0.906151 2 C s 159 -0.901065 6 C s
15 0.741683 1 C px 226 -0.545191 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828646D-02
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.677134 8 Na py 72 -1.449717 3 C s
130 1.451072 5 C s 223 -1.434903 8 Na py
159 -1.095098 6 C s 43 1.085830 2 C s
73 1.062473 3 C px 131 -1.025162 5 C px
160 -0.922850 6 C px 44 0.885227 2 C px
Vector 37 Occ=0.000000D+00 E= 1.917462D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.548173 8 Na pz 224 -1.207120 8 Na pz
226 0.688896 8 Na px 222 -0.540103 8 Na px
104 0.256236 4 C pz
Vector 38 Occ=0.000000D+00 E= 2.375248D-02
MO Center= 9.6D-01, 4.8D-02, -3.4D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.335513 1 C s 102 -2.031736 4 C px
222 -1.733923 8 Na px 244 -1.450829 9 H s
72 -1.377211 3 C s 130 -1.370501 5 C s
45 1.195714 2 C py 161 -1.171264 6 C py
209 1.118336 8 Na s 254 -1.047560 10 H s
Vector 39 Occ=0.000000D+00 E= 3.068766D-02
MO Center= -8.3D-01, -4.2D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.585401 3 C pz 133 0.584381 5 C pz
46 0.563952 2 C pz 162 -0.563548 6 C pz
42 0.260902 2 C pz 158 -0.261015 6 C pz
71 -0.257403 3 C pz 129 0.257446 5 C pz
73 -0.255149 3 C px 131 0.255106 5 C px
Vector 40 Occ=0.000000D+00 E= 3.525017D-02
MO Center= -2.6D-01, -8.5D-05, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.954029 2 C s 159 -3.927971 6 C s
264 -3.296755 11 H s 274 3.293599 12 H s
254 -3.093891 10 H s 284 3.069550 13 H s
16 -2.677284 1 C py 72 2.507430 3 C s
130 -2.508186 5 C s 44 -2.438296 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671497D-02
MO Center= 1.2D+00, 5.4D-02, -4.6D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.256493 1 C s 244 -3.054094 9 H s
284 -2.181790 13 H s 254 -2.146959 10 H s
159 1.886565 6 C s 43 1.828643 2 C s
222 1.743827 8 Na px 226 -1.727684 8 Na px
45 1.598738 2 C py 161 -1.592233 6 C py
Vector 42 Occ=0.000000D+00 E= 4.772074D-02
MO Center= -3.1D-01, -1.7D-02, 2.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.629785 4 C s 14 8.415231 1 C s
15 6.262488 1 C px 43 -5.578839 2 C s
159 -5.582622 6 C s 264 -5.409372 11 H s
274 -5.396722 12 H s 244 5.230253 9 H s
74 4.257163 3 C py 132 -4.101817 5 C py
Vector 43 Occ=0.000000D+00 E= 5.160225D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.768990 1 C pz 224 0.495014 8 Na pz
104 0.491235 4 C pz 46 -0.398054 2 C pz
162 -0.399040 6 C pz 100 0.358461 4 C pz
15 0.350578 1 C px 133 -0.311488 5 C pz
75 -0.307063 3 C pz 13 0.298394 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865613D-02
MO Center= -6.8D-01, -3.5D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.994525 2 C s 159 -9.984392 6 C s
264 -7.345240 11 H s 274 7.337570 12 H s
131 -6.986937 5 C px 73 6.546054 3 C px
103 -6.417795 4 C py 254 5.541160 10 H s
284 -5.524445 13 H s 44 4.943368 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207721D-02
MO Center= 2.3D+00, 1.2D-01, -9.5D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.481427 1 C s 101 6.251038 4 C s
102 -5.482338 4 C px 244 4.278684 9 H s
15 4.224281 1 C px 72 -4.183114 3 C s
130 -4.195141 5 C s 284 -3.607690 13 H s
254 -3.577247 10 H s 161 -3.521641 6 C py
Vector 46 Occ=0.000000D+00 E= 7.940944D-02
MO Center= 3.9D+00, 2.1D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.811875 8 Na py 43 2.644769 2 C s
159 -2.606499 6 C s 72 -1.809493 3 C s
130 1.777450 5 C s 220 1.667987 8 Na py
73 1.487726 3 C px 227 1.395475 8 Na py
131 -1.377897 5 C px 132 -1.069399 5 C py
Vector 47 Occ=0.000000D+00 E= 8.121988D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.331826 8 Na pz 221 -1.466583 8 Na pz
228 -1.226323 8 Na pz 222 1.031662 8 Na px
219 -0.649737 8 Na px 104 -0.602821 4 C pz
226 -0.542419 8 Na px 191 0.315971 7 O pz
102 -0.263333 4 C px 75 0.192354 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183776D-02
MO Center= 7.0D-02, 1.9D-03, 4.9D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.748550 1 C s 254 -5.571268 10 H s
284 -5.574296 13 H s 244 5.351827 9 H s
72 -5.033026 3 C s 130 -5.041252 5 C s
264 4.654754 11 H s 274 4.657310 12 H s
45 4.422397 2 C py 161 -4.423801 6 C py
Vector 49 Occ=0.000000D+00 E= 9.346308D-02
MO Center= 3.6D-01, 1.9D-02, -8.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.819267 1 C s 102 -7.281079 4 C px
130 -5.720623 5 C s 72 -5.680795 3 C s
131 3.329036 5 C px 73 3.214075 3 C px
104 3.195834 4 C pz 43 -2.758926 2 C s
159 -2.758067 6 C s 208 2.549339 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665919D-02
MO Center= -1.2D+00, -5.9D-02, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.828426 1 C pz 133 0.470652 5 C pz
75 0.468000 3 C pz 224 -0.449952 8 Na pz
101 -0.405376 4 C s 14 -0.320827 1 C s
221 0.305139 8 Na pz 104 -0.244299 4 C pz
73 0.229284 3 C px 15 0.219092 1 C px
Vector 51 Occ=0.000000D+00 E= 1.052290D-01
MO Center= 3.2D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.895786 1 C s 101 13.598729 4 C s
43 -7.238401 2 C s 159 -7.199954 6 C s
102 -6.914405 4 C px 72 -5.809073 3 C s
130 -5.783107 5 C s 209 3.968332 8 Na s
15 3.662510 1 C px 161 -3.223373 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111221D-01
MO Center= -3.7D-01, -1.9D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.815695 3 C pz 133 -0.811635 5 C pz
162 -0.435440 6 C pz 46 0.432379 2 C pz
73 0.390513 3 C px 131 -0.385073 5 C px
239 0.309408 8 Na dyz 71 -0.247402 3 C pz
129 0.247170 5 C pz 160 -0.232675 6 C px
Vector 53 Occ=0.000000D+00 E= 1.217177D-01
MO Center= 1.1D-01, 6.2D-03, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.153976 2 C pz 162 1.151011 6 C pz
133 -1.014615 5 C pz 75 -1.009032 3 C pz
224 0.592914 8 Na pz 191 0.549900 7 O pz
160 0.526019 6 C px 44 0.510296 2 C px
104 -0.503658 4 C pz 237 0.475441 8 Na dxz
Vector 54 Occ=0.000000D+00 E= 1.306162D-01
MO Center= -7.8D-01, -4.5D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.434112 2 C px 160 -3.431853 6 C px
103 -3.063568 4 C py 130 2.823932 5 C s
72 -2.759889 3 C s 43 2.266085 2 C s
159 -2.113342 6 C s 254 1.558483 10 H s
284 -1.528577 13 H s 46 -1.505985 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.363989D-01
MO Center= -7.2D-01, -3.2D-02, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.862587 4 C s 43 -19.691683 2 C s
159 -19.706373 6 C s 15 8.152865 1 C px
132 -7.568026 5 C py 244 7.213094 9 H s
14 7.163914 1 C s 74 6.977022 3 C py
73 -6.486540 3 C px 131 -5.715898 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464755D-01
MO Center= -4.0D-01, -6.0D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.696586 1 C s 101 29.048108 4 C s
72 -19.818757 3 C s 130 -19.547468 5 C s
102 -13.481499 4 C px 159 -13.080733 6 C s
43 -13.007437 2 C s 15 12.706157 1 C px
45 10.873249 2 C py 161 -10.910392 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469696D-01
MO Center= 5.0D-01, 2.7D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.636792 2 C pz 162 -1.627666 6 C pz
75 -1.374048 3 C pz 133 1.333482 5 C pz
239 -0.895747 8 Na dyz 44 0.839724 2 C px
160 -0.816966 6 C px 131 0.455651 5 C px
73 -0.437356 3 C px 236 -0.398531 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479701D-01
MO Center= -1.4D+00, 7.3D-04, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.923849 1 C py 44 8.854854 2 C px
160 -8.499724 6 C px 130 8.381910 5 C s
72 -8.119740 3 C s 254 7.267663 10 H s
284 -7.088868 13 H s 159 4.760020 6 C s
43 -4.678383 2 C s 132 -4.657925 5 C py
Vector 59 Occ=0.000000D+00 E= 1.486045D-01
MO Center= -2.1D+00, -1.3D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.858180 1 C px 244 7.918126 9 H s
159 -6.007574 6 C s 43 -5.927790 2 C s
101 5.045016 4 C s 130 -4.792201 5 C s
72 -4.579736 3 C s 14 4.544756 1 C s
17 -3.864112 1 C pz 74 3.852708 3 C py
Vector 60 Occ=0.000000D+00 E= 1.575388D-01
MO Center= -3.4D-01, -8.7D-03, 2.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.146384 2 C s 159 -46.145189 6 C s
131 -25.292896 5 C px 73 25.007387 3 C px
103 -21.359506 4 C py 72 -18.992657 3 C s
130 19.057122 5 C s 44 16.689586 2 C px
160 -16.279727 6 C px 75 -11.005927 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.602204D-01
MO Center= 2.2D-01, 2.3D-03, 5.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.650920 1 C s 15 9.320690 1 C px
101 8.318841 4 C s 264 -7.177415 11 H s
274 -7.210451 12 H s 131 6.769015 5 C px
73 6.187034 3 C px 244 5.697868 9 H s
102 -5.207485 4 C px 17 -4.635375 1 C pz
Vector 62 Occ=0.000000D+00 E= 1.602910D-01
MO Center= -7.1D-01, -3.5D-02, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.073806 4 C pz 15 2.824962 1 C px
14 2.357883 1 C s 75 -1.883999 3 C pz
133 -1.855044 5 C pz 17 1.707562 1 C pz
101 1.520912 4 C s 264 -1.333214 11 H s
274 -1.295280 12 H s 46 -1.053187 2 C pz
Vector 63 Occ=0.000000D+00 E= 1.686382D-01
MO Center= -6.9D-01, -3.5D-02, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.169691 3 C py 43 3.116714 2 C s
159 -3.076009 6 C s 132 -2.988204 5 C py
103 2.769526 4 C py 68 -2.046996 3 C s
126 2.044630 5 C s 131 1.980778 5 C px
73 -1.635644 3 C px 39 -1.528252 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702930D-01
MO Center= -5.5D-01, -3.3D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.956493 4 C pz 75 -4.809702 3 C pz
133 -4.820739 5 C pz 46 4.210734 2 C pz
162 4.222600 6 C pz 17 -4.149612 1 C pz
102 2.643900 4 C px 131 -2.163434 5 C px
73 -2.148791 3 C px 15 -1.886760 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836895D-01
MO Center= -5.5D-01, -5.3D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.184749 3 C py 132 9.902316 5 C py
161 -9.564102 6 C py 45 -9.079600 2 C py
103 -8.329521 4 C py 274 7.335290 12 H s
264 -7.271369 11 H s 284 -5.139815 13 H s
43 5.097711 2 C s 254 5.067860 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871182D-01
MO Center= -3.4D-01, 7.9D-03, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.574282 1 C s 101 -15.005575 4 C s
72 -11.329901 3 C s 130 -11.330864 5 C s
45 9.417401 2 C py 161 -8.601954 6 C py
43 7.980529 2 C s 132 8.007607 5 C py
159 7.841635 6 C s 74 -7.700562 3 C py
Vector 67 Occ=0.000000D+00 E= 1.923629D-01
MO Center= 1.5D+00, 7.8D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.824914 3 C pz 133 -1.809537 5 C pz
46 -1.583145 2 C pz 162 1.569006 6 C pz
239 -1.297027 8 Na dyz 73 0.775350 3 C px
131 -0.758190 5 C px 160 0.747538 6 C px
44 -0.743805 2 C px 236 -0.572552 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962569D-01
MO Center= -1.7D+00, -8.9D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.994388 4 C s 14 -14.536141 1 C s
44 -11.557017 2 C px 160 -11.239346 6 C px
15 8.874777 1 C px 244 8.189118 9 H s
43 -8.139819 2 C s 254 -8.057605 10 H s
284 -8.062839 13 H s 159 -8.011213 6 C s
Vector 69 Occ=0.000000D+00 E= 2.196200D-01
MO Center= -1.7D-01, -6.2D-03, 1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.272107 1 C s 72 -29.818443 3 C s
130 -29.724860 5 C s 45 12.297582 2 C py
161 -11.294033 6 C py 160 10.766466 6 C px
15 10.088455 1 C px 44 9.542903 2 C px
73 7.943853 3 C px 131 7.525557 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264271D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.578755 2 C s 159 -74.771421 6 C s
16 -32.514772 1 C py 103 -23.052722 4 C py
45 -15.552016 2 C py 161 -14.522193 6 C py
72 12.764634 3 C s 130 -12.537876 5 C s
131 -12.173338 5 C px 73 11.923879 3 C px
Vector 71 Occ=0.000000D+00 E= 2.321120D-01
MO Center= -4.8D-01, -2.3D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -3.620647 2 C pz 17 3.587342 1 C pz
162 -3.597854 6 C pz 75 2.878095 3 C pz
133 2.873782 5 C pz 104 -1.818062 4 C pz
15 1.758810 1 C px 160 -1.553023 6 C px
44 -1.523202 2 C px 131 1.317799 5 C px
Vector 72 Occ=0.000000D+00 E= 2.414283D-01
MO Center= -7.2D-01, -4.2D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -64.806058 5 C s 72 64.038938 3 C s
16 -48.585672 1 C py 160 45.781777 6 C px
44 -43.984418 2 C px 73 -36.437285 3 C px
131 35.750545 5 C px 43 -29.193000 2 C s
159 28.803995 6 C s 103 27.064417 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431667D-01
MO Center= 1.7D+00, 8.7D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.575934 1 C s 101 43.853995 4 C s
72 -34.422881 3 C s 130 -32.912800 5 C s
159 -26.804452 6 C s 43 -25.984847 2 C s
102 -22.649063 4 C px 15 12.656805 1 C px
45 12.495906 2 C py 161 -11.838366 6 C py
Vector 74 Occ=0.000000D+00 E= 2.532720D-01
MO Center= 7.6D-01, 4.2D-02, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 87.979166 4 C s 43 -43.848006 2 C s
159 -43.297613 6 C s 73 -20.105321 3 C px
131 -18.145025 5 C px 132 -16.527211 5 C py
160 -15.496619 6 C px 44 -15.162635 2 C px
74 14.720508 3 C py 75 7.987980 3 C pz
Vector 75 Occ=0.000000D+00 E= 2.550209D-01
MO Center= 1.7D+00, 8.7D-02, -7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.969233 4 C s 43 -5.095090 2 C s
159 -5.103540 6 C s 104 -4.534718 4 C pz
75 4.073975 3 C pz 133 4.091973 5 C pz
102 -2.974979 4 C px 160 -2.404229 6 C px
44 -2.351659 2 C px 132 -1.701807 5 C py
Vector 76 Occ=0.000000D+00 E= 2.621847D-01
MO Center= -2.2D-01, -1.0D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.954957 1 C s 102 -4.984970 4 C px
264 -4.171511 11 H s 274 -4.155668 12 H s
101 3.195699 4 C s 74 3.019126 3 C py
131 2.939129 5 C px 244 -2.947348 9 H s
73 2.760320 3 C px 130 2.767382 5 C s
Vector 77 Occ=0.000000D+00 E= 2.877903D-01
MO Center= 1.9D+00, 9.7D-02, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.004465 1 C s 101 29.761854 4 C s
130 -25.116019 5 C s 72 -24.567069 3 C s
102 -22.351891 4 C px 43 -16.180054 2 C s
159 -16.241207 6 C s 15 14.006197 1 C px
131 12.791031 5 C px 73 11.813499 3 C px
Vector 78 Occ=0.000000D+00 E= 3.037075D-01
MO Center= -4.3D-01, -2.2D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.994237 1 C py 72 -39.588695 3 C s
130 39.527776 5 C s 160 -29.918180 6 C px
44 28.506471 2 C px 43 -23.621722 2 C s
159 23.575520 6 C s 45 14.926381 2 C py
132 -13.222205 5 C py 46 -12.839913 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132697D-01
MO Center= -1.4D+00, -7.4D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.876535 1 C s 101 -30.728397 4 C s
130 -20.851573 5 C s 72 -20.352822 3 C s
159 17.219596 6 C s 43 17.016768 2 C s
45 14.927303 2 C py 73 14.428892 3 C px
160 14.285909 6 C px 161 -13.724492 6 C py
Vector 80 Occ=0.000000D+00 E= 3.185008D-01
MO Center= 1.8D+00, 1.0D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.753615 3 C s 130 -54.413979 5 C s
16 -39.532479 1 C py 160 36.556775 6 C px
44 -34.885953 2 C px 73 -31.679869 3 C px
131 30.226223 5 C px 45 -20.222654 2 C py
43 -18.157350 2 C s 159 17.855610 6 C s
Vector 81 Occ=0.000000D+00 E= 3.246256D-01
MO Center= -1.6D+00, -8.0D-02, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.319470 4 C s 159 -17.466255 6 C s
43 -17.336138 2 C s 15 15.310121 1 C px
14 14.178451 1 C s 244 10.261983 9 H s
72 -8.335210 3 C s 130 -8.076334 5 C s
97 -7.855193 4 C s 44 -7.664843 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279443D-01
MO Center= -1.5D-01, -1.1D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.407661 4 C s 132 -12.002399 5 C py
74 11.689060 3 C py 159 -11.121133 6 C s
43 -10.985204 2 C s 45 -8.982167 2 C py
161 8.856345 6 C py 264 -7.136868 11 H s
274 -7.096622 12 H s 130 7.044691 5 C s
Vector 83 Occ=0.000000D+00 E= 3.313762D-01
MO Center= -7.6D-01, -3.5D-02, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.437766 6 C s 43 14.219474 2 C s
44 11.630106 2 C px 161 -11.478226 6 C py
160 -10.536658 6 C px 45 -10.417929 2 C py
103 -10.106672 4 C py 254 8.972856 10 H s
284 -8.952256 13 H s 131 -7.121607 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413513D-01
MO Center= 2.1D+00, 1.1D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.207639 7 O pz 221 -2.017529 8 Na pz
189 1.541159 7 O px 237 1.248040 8 Na dxz
224 1.159047 8 Na pz 104 -0.935936 4 C pz
14 0.903886 1 C s 219 -0.881415 8 Na px
100 -0.770101 4 C pz 240 -0.696765 8 Na dzz
Vector 85 Occ=0.000000D+00 E= 3.435231D-01
MO Center= 3.5D-01, 8.6D-03, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.088749 2 C s 159 -45.814051 6 C s
72 -31.797917 3 C s 130 31.858448 5 C s
131 -30.361403 5 C px 73 30.193951 3 C px
103 -27.459861 4 C py 44 24.757618 2 C px
160 -24.663297 6 C px 16 16.785117 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585910D-01
MO Center= 2.3D+00, 1.2D-01, -9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.385479 1 C s 72 -16.045388 3 C s
130 -15.799040 5 C s 101 12.213976 4 C s
15 7.359430 1 C px 45 7.389155 2 C py
73 7.208528 3 C px 131 7.099476 5 C px
97 6.929809 4 C s 161 -6.950544 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732754D-01
MO Center= -6.4D-01, -3.5D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.594574 1 C s 101 28.095670 4 C s
72 -24.716323 3 C s 130 -24.633762 5 C s
15 22.513133 1 C px 43 -12.682782 2 C s
159 -12.732916 6 C s 45 12.410989 2 C py
161 -12.447971 6 C py 244 10.958030 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859835D-01
MO Center= -9.2D-01, -4.6D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.088851 2 C s 159 -22.095856 6 C s
103 -16.925075 4 C py 131 -16.826597 5 C px
73 15.822153 3 C px 72 -11.857804 3 C s
130 11.858998 5 C s 44 10.520318 2 C px
74 10.494538 3 C py 160 -9.995302 6 C px
Vector 89 Occ=0.000000D+00 E= 4.129081D-01
MO Center= 4.8D-01, 2.5D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.497909 4 C s 14 12.528300 1 C s
188 -5.817312 7 O s 161 -5.231485 6 C py
45 5.154541 2 C py 72 -4.069910 3 C s
130 -4.044471 5 C s 254 -3.723976 10 H s
284 -3.691405 13 H s 10 3.517219 1 C s
Vector 90 Occ=0.000000D+00 E= 4.167066D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.230033 8 Na pz 191 1.138881 7 O pz
101 -0.990845 4 C s 104 -0.754191 4 C pz
221 0.712060 8 Na pz 224 -0.668706 8 Na pz
159 0.617359 6 C s 43 0.554433 2 C s
216 -0.550552 8 Na px 237 0.529893 8 Na dxz
Vector 91 Occ=0.000000D+00 E= 4.192948D-01
MO Center= -3.5D-01, -1.7D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.573508 2 C s 159 -10.534591 6 C s
161 -8.200336 6 C py 45 -8.017074 2 C py
68 -4.636953 3 C s 126 4.623484 5 C s
103 -4.378943 4 C py 284 -4.276790 13 H s
254 4.241913 10 H s 39 -2.912821 2 C s
Vector 92 Occ=0.000000D+00 E= 4.360274D-01
MO Center= 2.4D-01, 1.4D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.459078 4 C s 14 18.800144 1 C s
43 -16.319535 2 C s 159 -16.145508 6 C s
102 -10.165615 4 C px 188 -8.931175 7 O s
130 -7.659079 5 C s 72 -7.194130 3 C s
189 6.577326 7 O px 208 -6.381366 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476396D-01
MO Center= -2.3D-01, -1.2D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.359122 1 C s 101 20.875438 4 C s
102 -9.956165 4 C px 15 8.988894 1 C px
159 -8.988917 6 C s 43 -8.880820 2 C s
72 -8.370532 3 C s 130 -8.138105 5 C s
161 -6.800578 6 C py 45 6.458395 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536387D-01
MO Center= 1.8D+00, 9.0D-02, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.463903 3 C s 130 -28.365669 5 C s
16 -20.072694 1 C py 160 18.627591 6 C px
73 -18.038773 3 C px 44 -17.578740 2 C px
131 17.476095 5 C px 159 12.328415 6 C s
43 -12.228372 2 C s 45 -11.113325 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748736D-01
MO Center= 4.4D-02, 1.8D-03, 7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.989930 4 C s 14 25.744230 1 C s
102 -17.878784 4 C px 43 -14.836062 2 C s
159 -14.827345 6 C s 72 -9.839379 3 C s
130 -9.775095 5 C s 104 7.806599 4 C pz
161 -5.899815 6 C py 15 5.561586 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877469D-01
MO Center= -6.6D-01, -3.4D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.316986 3 C s 130 -12.272555 5 C s
16 -9.343036 1 C py 160 6.960840 6 C px
44 -6.431597 2 C px 43 6.395597 2 C s
159 -6.391927 6 C s 45 -5.513093 2 C py
39 -5.118709 2 C s 155 5.113047 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124427D-01
MO Center= -1.1D+00, -5.2D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.576402 1 C s 97 8.888535 4 C s
188 -6.180749 7 O s 72 -5.491869 3 C s
130 -5.448513 5 C s 10 -5.072254 1 C s
243 -4.006556 9 H s 244 -3.883657 9 H s
68 3.129670 3 C s 126 3.133074 5 C s
center of mass
--------------
x = 0.59977190 y = 0.03080872 z = -0.09724894
moments of inertia (a.u.)
------------------
618.389407517105 -63.216782111000 687.290246124185
-63.216782111000 1866.533641786335 36.242651055629
687.290246124185 36.242651055629 1880.538579849333
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.821558 -10.780396 -10.780396 25.382349
1 0 1 0 0.197671 -0.556094 -0.556094 1.309859
1 0 0 1 -1.692027 -0.258782 -0.258782 -1.174462
2 2 0 0 -5.546605 -409.738840 -409.738840 813.931074
2 1 1 0 1.462157 -15.030395 -15.030395 31.522948
2 1 0 1 -13.489180 169.891068 169.891068 -353.271315
2 0 2 0 -33.933288 -112.235755 -112.235755 190.538222
2 0 1 1 -0.709120 9.015281 9.015281 -18.739681
2 0 0 2 -31.869057 -93.487965 -93.487965 155.106873
Line search:
step= 1.00 grad=-8.3D-07 hess= 2.2D-07 energy= -469.303229 mode=accept
new step= 1.00 predicted energy= -469.303229
--------
Step 36
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.15654896 -0.10841534 1.03354394
2 C 6.0000 -1.56646579 1.12027294 0.74314372
3 C 6.0000 -0.29657823 1.18970530 0.18695202
4 C 6.0000 0.44593044 0.02172639 -0.10486757
5 C 6.0000 -0.17171995 -1.21420456 0.19716164
6 C 6.0000 -1.44228006 -1.27181845 0.75320783
7 O 8.0000 1.64628977 0.08221267 -0.63003635
8 Na 11.0000 3.45362215 0.17682929 -1.43398511
9 H 1.0000 -3.14648924 -0.15797537 1.46551280
10 H 1.0000 -2.10392052 2.03720371 0.95387447
11 H 1.0000 0.15412097 2.14902594 -0.03608578
12 H 1.0000 0.37574224 -2.12383099 -0.01733696
13 H 1.0000 -1.88187849 -2.23769668 0.97181418
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 334.9442400928
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
25.3823487280 1.3098593442 -1.1744624976
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70144E-07
Largest S eigenvalue : 6.30135E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.30D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 34006.6
Time prior to 1st pass: 34006.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032286748 -8.04D+02 1.31D-06 4.01D-08 34071.0
d= 0,ls=0.0,diis 2 -469.3032286600 1.48D-08 8.84D-07 1.70D-07 34135.3
Total DFT energy = -469.303228660018
One electron energy = -1310.626114057527
Coulomb energy = 564.003464212702
Exchange-Corr. energy = -57.624818908025
Nuclear repulsion energy = 334.944240092832
Numeric. integr. density = 60.000005592126
Total iterative time = 128.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246568D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658519 8 Na s 207 0.455466 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183453D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.580558 8 Na pz 212 0.433287 8 Na pz
213 0.256063 8 Na px 210 0.191100 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183340D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633666 8 Na py 211 0.473071 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181519D+00
MO Center= 3.4D+00, 1.8D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.575403 8 Na px 210 0.431129 8 Na px
215 -0.254561 8 Na pz 212 -0.190737 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371736D-01
MO Center= 1.3D+00, 6.4D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474416 7 O s 184 0.372705 7 O s
93 0.200365 4 C s 176 -0.163858 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960288D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234863 2 C s 151 0.234871 6 C s
6 0.232880 1 C s 64 0.180109 3 C s
122 0.180129 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995424D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254606 2 C s 151 -0.254465 6 C s
64 0.246792 3 C s 122 -0.247002 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740737D-01
MO Center= -8.4D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289436 1 C s 93 -0.227359 4 C s
64 -0.191589 3 C s 122 -0.191329 5 C s
180 0.164201 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606654D-01
MO Center= -7.7D-01, -3.9D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207167 2 C s 151 -0.207274 6 C s
64 -0.203465 3 C s 122 0.203345 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402492D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240795 4 C s 6 0.218725 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664569D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146617 1 C px 242 -0.133350 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162471D-01
MO Center= -3.0D-01, -1.7D-02, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171717 7 O px 93 0.159587 4 C s
Vector 21 Occ=2.000000D+00 E=-4.143117D-01
MO Center= -7.1D-01, -3.4D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185455 4 C py 8 0.168872 1 C py
152 0.154580 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797620D-01
MO Center= -1.2D-01, -6.1D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.204975 7 O px 94 0.187090 4 C px
185 -0.185226 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753115D-01
MO Center= -9.1D-01, -4.6D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153703 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456681D-01
MO Center= 1.6D-01, 7.7D-03, 1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.197675 4 C pz 183 0.185074 7 O pz
187 0.170593 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184318D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167329 1 C px 152 -0.151994 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070720D-01
MO Center= -7.1D-01, -3.6D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181210 1 C py 37 -0.154102 2 C py
153 -0.150376 6 C py
Vector 27 Occ=2.000000D+00 E=-2.785116D-01
MO Center= -4.0D-01, -2.0D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225091 7 O pz 187 0.216788 7 O pz
9 -0.173643 1 C pz 179 0.155911 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.142068D-01
MO Center= 1.3D+00, 6.3D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386720 7 O py 182 0.375324 7 O py
99 -0.272014 4 C py 178 0.263259 7 O py
190 0.157839 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104451D-01
MO Center= -8.8D-01, -4.5D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185129 2 C pz 154 -0.185116 6 C pz
67 0.181764 3 C pz 125 -0.181837 5 C pz
42 0.155529 2 C pz 158 -0.155541 6 C pz
71 0.152816 3 C pz 129 -0.152881 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598844D-01
MO Center= -1.7D-01, -8.6D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226309 7 O pz 183 0.218260 7 O pz
9 0.186058 1 C pz 13 0.180130 1 C pz
179 0.151618 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.663187D-02
MO Center= 4.3D+00, 2.2D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092336 8 Na s 209 0.381592 8 Na s
207 -0.208763 8 Na s 97 -0.175552 4 C s
189 -0.174852 7 O px
Vector 32 Occ=0.000000D+00 E=-8.892105D-03
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.256561 2 C s 159 -1.254133 6 C s
264 -0.837059 11 H s 274 0.837583 12 H s
74 0.779471 3 C py 132 0.758240 5 C py
72 0.736164 3 C s 130 -0.738051 5 C s
16 -0.696318 1 C py 45 -0.696707 2 C py
Vector 33 Occ=0.000000D+00 E=-8.245820D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.387764 8 Na pz 221 0.349053 8 Na pz
228 0.318324 8 Na pz 104 -0.295559 4 C pz
222 0.171915 8 Na px 102 -0.152103 4 C px
219 0.151665 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.095808D-03
MO Center= 7.1D+00, 3.7D-01, -3.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.016844 1 C s 102 -1.234029 4 C px
101 1.018874 4 C s 209 0.987124 8 Na s
225 -0.963288 8 Na s 226 -0.825606 8 Na px
130 -0.801744 5 C s 72 -0.795828 3 C s
208 0.647246 8 Na s 161 -0.639921 6 C py
Vector 35 Occ=0.000000D+00 E= 6.301064D-03
MO Center= 6.6D-01, 3.1D-02, -2.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.900177 1 C s 225 1.130184 8 Na s
102 -1.111199 4 C px 101 1.066917 4 C s
72 -1.031213 3 C s 130 -1.029162 5 C s
43 -0.906200 2 C s 159 -0.900985 6 C s
15 0.741670 1 C px 226 -0.545155 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828696D-02
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.677134 8 Na py 72 -1.449712 3 C s
130 1.451241 5 C s 223 -1.434935 8 Na py
159 -1.095000 6 C s 43 1.085831 2 C s
73 1.062429 3 C px 131 -1.025226 5 C px
160 -0.922921 6 C px 44 0.885300 2 C px
Vector 37 Occ=0.000000D+00 E= 1.917546D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.548169 8 Na pz 224 -1.207112 8 Na pz
226 0.688970 8 Na px 222 -0.540230 8 Na px
104 0.256343 4 C pz
Vector 38 Occ=0.000000D+00 E= 2.375266D-02
MO Center= 9.6D-01, 4.8D-02, -3.4D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.335724 1 C s 102 -2.031772 4 C px
222 -1.733803 8 Na px 244 -1.451054 9 H s
72 -1.377224 3 C s 130 -1.370580 5 C s
45 1.195820 2 C py 161 -1.171311 6 C py
209 1.118285 8 Na s 254 -1.047740 10 H s
Vector 39 Occ=0.000000D+00 E= 3.068639D-02
MO Center= -8.3D-01, -4.2D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.585470 3 C pz 133 0.584437 5 C pz
46 0.563930 2 C pz 162 -0.563472 6 C pz
42 0.260911 2 C pz 158 -0.260999 6 C pz
71 -0.257413 3 C pz 129 0.257448 5 C pz
73 -0.254984 3 C px 131 0.254929 5 C px
Vector 40 Occ=0.000000D+00 E= 3.524997D-02
MO Center= -2.6D-01, 3.0D-04, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.953978 2 C s 159 -3.927661 6 C s
264 -3.296641 11 H s 274 3.293325 12 H s
254 -3.094408 10 H s 284 3.069262 13 H s
16 -2.677308 1 C py 72 2.507317 3 C s
130 -2.508313 5 C s 44 -2.438412 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671480D-02
MO Center= 1.2D+00, 5.4D-02, -4.6D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.255857 1 C s 244 -3.054131 9 H s
284 -2.182124 13 H s 254 -2.146303 10 H s
159 1.887463 6 C s 43 1.827990 2 C s
222 1.744004 8 Na px 226 -1.727758 8 Na px
45 1.598485 2 C py 161 -1.592188 6 C py
Vector 42 Occ=0.000000D+00 E= 4.772096D-02
MO Center= -3.1D-01, -1.7D-02, 2.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.629807 4 C s 14 8.415599 1 C s
15 6.262604 1 C px 43 -5.578772 2 C s
159 -5.582616 6 C s 264 -5.409212 11 H s
274 -5.396626 12 H s 244 5.230354 9 H s
74 4.257046 3 C py 132 -4.101780 5 C py
Vector 43 Occ=0.000000D+00 E= 5.160253D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.768962 1 C pz 224 0.495046 8 Na pz
104 0.491259 4 C pz 46 -0.398055 2 C pz
162 -0.399091 6 C pz 100 0.358456 4 C pz
15 0.350713 1 C px 133 -0.311425 5 C pz
75 -0.307030 3 C pz 13 0.298395 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865612D-02
MO Center= -6.8D-01, -3.5D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.994875 2 C s 159 -9.984283 6 C s
264 -7.345317 11 H s 274 7.337681 12 H s
131 -6.987007 5 C px 73 6.546063 3 C px
103 -6.417768 4 C py 254 5.541216 10 H s
284 -5.524162 13 H s 44 4.943379 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207766D-02
MO Center= 2.3D+00, 1.2D-01, -9.5D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.481389 1 C s 101 6.250574 4 C s
102 -5.482256 4 C px 244 4.278572 9 H s
15 4.224111 1 C px 72 -4.183306 3 C s
130 -4.195150 5 C s 284 -3.607956 13 H s
254 -3.577157 10 H s 161 -3.521854 6 C py
Vector 46 Occ=0.000000D+00 E= 7.941049D-02
MO Center= 3.9D+00, 2.1D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.811869 8 Na py 43 2.644681 2 C s
159 -2.606406 6 C s 72 -1.809356 3 C s
130 1.777560 5 C s 220 1.667991 8 Na py
73 1.487628 3 C px 227 1.395462 8 Na py
131 -1.377874 5 C px 132 -1.069465 5 C py
Vector 47 Occ=0.000000D+00 E= 8.122032D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.331836 8 Na pz 221 -1.466573 8 Na pz
228 -1.226323 8 Na pz 222 1.031557 8 Na px
219 -0.649752 8 Na px 104 -0.603040 4 C pz
226 -0.542356 8 Na px 191 0.315949 7 O pz
102 -0.262839 4 C px 75 0.192556 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183790D-02
MO Center= 7.0D-02, 1.9D-03, 4.8D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.747820 1 C s 254 -5.571028 10 H s
284 -5.574283 13 H s 244 5.351624 9 H s
72 -5.032818 3 C s 130 -5.040801 5 C s
264 4.654761 11 H s 274 4.657513 12 H s
45 4.422114 2 C py 161 -4.423671 6 C py
Vector 49 Occ=0.000000D+00 E= 9.346338D-02
MO Center= 3.7D-01, 1.9D-02, -6.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.819310 1 C s 102 -7.280934 4 C px
130 -5.720678 5 C s 72 -5.680823 3 C s
131 3.328810 5 C px 73 3.213714 3 C px
104 3.195866 4 C pz 43 -2.759306 2 C s
159 -2.758079 6 C s 208 2.549258 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665870D-02
MO Center= -1.2D+00, -5.8D-02, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.827801 1 C pz 133 0.469171 5 C pz
75 0.466599 3 C pz 224 -0.450081 8 Na pz
101 -0.405486 4 C s 14 -0.310853 1 C s
221 0.306106 8 Na pz 104 -0.241444 4 C pz
73 0.232449 3 C px 15 0.220513 1 C px
Vector 51 Occ=0.000000D+00 E= 1.052304D-01
MO Center= 3.2D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.896215 1 C s 101 13.598841 4 C s
43 -7.238354 2 C s 159 -7.199982 6 C s
102 -6.914521 4 C px 72 -5.809188 3 C s
130 -5.783284 5 C s 209 3.968268 8 Na s
15 3.662528 1 C px 161 -3.223464 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111222D-01
MO Center= -3.7D-01, -1.9D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.815675 3 C pz 133 -0.811648 5 C pz
162 -0.435548 6 C pz 46 0.432550 2 C pz
73 0.390414 3 C px 131 -0.384986 5 C px
239 0.309388 8 Na dyz 71 -0.247395 3 C pz
129 0.247167 5 C pz 160 -0.232464 6 C px
Vector 53 Occ=0.000000D+00 E= 1.217180D-01
MO Center= 1.1D-01, 6.2D-03, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.153821 2 C pz 162 1.150832 6 C pz
133 -1.014868 5 C pz 75 -1.009281 3 C pz
224 0.592863 8 Na pz 191 0.549928 7 O pz
160 0.526396 6 C px 44 0.510704 2 C px
104 -0.503901 4 C pz 237 0.475468 8 Na dxz
Vector 54 Occ=0.000000D+00 E= 1.306161D-01
MO Center= -7.8D-01, -4.5D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.434731 2 C px 160 -3.432691 6 C px
103 -3.064383 4 C py 130 2.824048 5 C s
72 -2.761515 3 C s 43 2.266442 2 C s
159 -2.116513 6 C s 254 1.558655 10 H s
284 -1.529075 13 H s 46 -1.506254 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.363989D-01
MO Center= -7.2D-01, -3.2D-02, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.862338 4 C s 43 -19.691612 2 C s
159 -19.706522 6 C s 15 8.153327 1 C px
132 -7.568058 5 C py 244 7.213613 9 H s
14 7.163832 1 C s 74 6.977352 3 C py
73 -6.486168 3 C px 131 -5.715937 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464753D-01
MO Center= -4.0D-01, -5.8D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.697907 1 C s 101 29.048867 4 C s
72 -19.815023 3 C s 130 -19.552475 5 C s
102 -13.481865 4 C px 159 -13.083673 6 C s
43 -13.005375 2 C s 15 12.706977 1 C px
45 10.875284 2 C py 161 -10.908420 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469699D-01
MO Center= 5.0D-01, 2.7D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.637698 2 C pz 162 -1.628693 6 C pz
75 -1.373834 3 C pz 133 1.333375 5 C pz
239 -0.895742 8 Na dyz 44 0.837524 2 C px
160 -0.814893 6 C px 131 0.456235 5 C px
73 -0.437872 3 C px 236 -0.398492 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479695D-01
MO Center= -1.4D+00, 8.4D-04, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.924808 1 C py 44 8.855770 2 C px
160 -8.500117 6 C px 130 8.367514 5 C s
72 -8.135804 3 C s 254 7.266897 10 H s
284 -7.090408 13 H s 159 4.744830 6 C s
43 -4.689144 2 C s 132 -4.663452 5 C py
Vector 59 Occ=0.000000D+00 E= 1.486033D-01
MO Center= -2.1D+00, -1.4D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.858009 1 C px 244 7.917615 9 H s
159 -6.011219 6 C s 43 -5.921379 2 C s
101 5.042413 4 C s 130 -4.799817 5 C s
72 -4.571314 3 C s 14 4.543948 1 C s
17 -3.863908 1 C pz 74 3.856707 3 C py
Vector 60 Occ=0.000000D+00 E= 1.575389D-01
MO Center= -3.4D-01, -8.2D-03, 2.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.146699 2 C s 159 -46.145378 6 C s
131 -25.291766 5 C px 73 25.008068 3 C px
103 -21.359224 4 C py 72 -18.992001 3 C s
130 19.056057 5 C s 44 16.688694 2 C px
160 -16.278972 6 C px 75 -11.006253 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.602208D-01
MO Center= 2.1D-01, 1.6D-03, 6.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.631515 1 C s 15 9.299455 1 C px
101 8.305920 4 C s 274 -7.202070 12 H s
264 -7.165589 11 H s 131 6.767788 5 C px
73 6.179650 3 C px 244 5.689925 9 H s
102 -5.209077 4 C px 17 -4.647351 1 C pz
Vector 62 Occ=0.000000D+00 E= 1.602911D-01
MO Center= -7.1D-01, -3.5D-02, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.086597 4 C pz 15 2.893785 1 C px
14 2.451715 1 C s 75 -1.902238 3 C pz
133 -1.873875 5 C pz 17 1.673446 1 C pz
101 1.584340 4 C s 264 -1.385296 11 H s
274 -1.348149 12 H s 244 1.083449 9 H s
Vector 63 Occ=0.000000D+00 E= 1.686380D-01
MO Center= -6.9D-01, -3.5D-02, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.169534 3 C py 43 3.117940 2 C s
159 -3.076578 6 C s 132 -2.988063 5 C py
103 2.769048 4 C py 68 -2.047038 3 C s
126 2.044549 5 C s 131 1.980617 5 C px
73 -1.635049 3 C px 39 -1.528205 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702934D-01
MO Center= -5.5D-01, -3.3D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.956777 4 C pz 75 -4.809825 3 C pz
133 -4.820871 5 C pz 46 4.210769 2 C pz
162 4.222614 6 C pz 17 -4.149878 1 C pz
102 2.643407 4 C px 131 -2.163166 5 C px
73 -2.148526 3 C px 15 -1.886069 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836895D-01
MO Center= -5.5D-01, -5.3D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.185893 3 C py 132 9.901238 5 C py
161 -9.562191 6 C py 45 -9.080929 2 C py
103 -8.329514 4 C py 274 7.334668 12 H s
264 -7.272197 11 H s 284 -5.138768 13 H s
43 5.096435 2 C s 254 5.068763 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871184D-01
MO Center= -3.4D-01, 7.5D-03, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.573043 1 C s 101 -15.007501 4 C s
72 -11.329642 3 C s 130 -11.330260 5 C s
45 9.415949 2 C py 161 -8.603181 6 C py
43 7.982290 2 C s 132 8.009507 5 C py
159 7.841750 6 C s 74 -7.699319 3 C py
Vector 67 Occ=0.000000D+00 E= 1.923636D-01
MO Center= 1.5D+00, 7.8D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.825644 3 C pz 133 -1.809920 5 C pz
46 -1.582965 2 C pz 162 1.568402 6 C pz
239 -1.297054 8 Na dyz 73 0.774092 3 C px
131 -0.756760 5 C px 44 -0.744688 2 C px
160 0.748238 6 C px 236 -0.572540 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962561D-01
MO Center= -1.7D+00, -8.9D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.994355 4 C s 14 -14.537211 1 C s
44 -11.556744 2 C px 160 -11.239680 6 C px
15 8.874320 1 C px 244 8.188846 9 H s
43 -8.138339 2 C s 254 -8.057137 10 H s
284 -8.063138 13 H s 159 -8.012669 6 C s
Vector 69 Occ=0.000000D+00 E= 2.196201D-01
MO Center= -1.7D-01, -6.2D-03, 1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.272882 1 C s 72 -29.819323 3 C s
130 -29.724692 5 C s 45 12.297531 2 C py
161 -11.294300 6 C py 160 10.766257 6 C px
15 10.088359 1 C px 44 9.543555 2 C px
73 7.944576 3 C px 131 7.524978 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264270D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.578553 2 C s 159 -74.770574 6 C s
16 -32.515194 1 C py 103 -23.052497 4 C py
45 -15.552408 2 C py 161 -14.522266 6 C py
72 12.765708 3 C s 130 -12.538210 5 C s
131 -12.172969 5 C px 73 11.923447 3 C px
Vector 71 Occ=0.000000D+00 E= 2.321113D-01
MO Center= -4.8D-01, -2.3D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -3.620712 2 C pz 17 3.586804 1 C pz
162 -3.598039 6 C pz 75 2.877909 3 C pz
133 2.873740 5 C pz 104 -1.817795 4 C pz
15 1.760074 1 C px 160 -1.552834 6 C px
44 -1.523042 2 C px 131 1.318415 5 C px
Vector 72 Occ=0.000000D+00 E= 2.414283D-01
MO Center= -7.2D-01, -4.2D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -64.810426 5 C s 72 64.035824 3 C s
16 -48.585826 1 C py 160 45.782786 6 C px
44 -43.984239 2 C px 73 -36.437087 3 C px
131 35.751792 5 C px 43 -29.196435 2 C s
159 28.801984 6 C s 103 27.064614 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431673D-01
MO Center= 1.7D+00, 8.7D-02, -6.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.574888 1 C s 101 43.855147 4 C s
72 -34.428924 3 C s 130 -32.905928 5 C s
159 -26.808047 6 C s 43 -25.982549 2 C s
102 -22.648950 4 C px 15 12.656514 1 C px
45 12.497435 2 C py 161 -11.836764 6 C py
Vector 74 Occ=0.000000D+00 E= 2.532725D-01
MO Center= 7.6D-01, 4.2D-02, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 87.980162 4 C s 43 -43.847632 2 C s
159 -43.298735 6 C s 73 -20.105156 3 C px
131 -18.145041 5 C px 132 -16.527406 5 C py
160 -15.496759 6 C px 44 -15.163048 2 C px
74 14.720777 3 C py 75 7.988633 3 C pz
Vector 75 Occ=0.000000D+00 E= 2.550231D-01
MO Center= 1.7D+00, 8.7D-02, -7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.954358 4 C s 43 -5.086930 2 C s
159 -5.095659 6 C s 104 -4.534803 4 C pz
75 4.072311 3 C pz 133 4.090408 5 C pz
102 -2.974806 4 C px 160 -2.401862 6 C px
44 -2.349241 2 C px 132 -1.699383 5 C py
Vector 76 Occ=0.000000D+00 E= 2.621850D-01
MO Center= -2.2D-01, -1.0D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.957037 1 C s 102 -4.984447 4 C px
264 -4.171392 11 H s 274 -4.155304 12 H s
101 3.191668 4 C s 74 3.018477 3 C py
131 2.940373 5 C px 244 -2.947523 9 H s
73 2.760667 3 C px 130 2.764611 5 C s
Vector 77 Occ=0.000000D+00 E= 2.877921D-01
MO Center= 1.9D+00, 9.7D-02, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.006757 1 C s 101 29.761667 4 C s
130 -25.116539 5 C s 72 -24.568118 3 C s
102 -22.352334 4 C px 43 -16.179537 2 C s
159 -16.241176 6 C s 15 14.006255 1 C px
131 12.791414 5 C px 73 11.814325 3 C px
Vector 78 Occ=0.000000D+00 E= 3.037072D-01
MO Center= -4.3D-01, -2.2D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.994687 1 C py 72 -39.588572 3 C s
130 39.528566 5 C s 160 -29.919095 6 C px
44 28.506271 2 C px 43 -23.622812 2 C s
159 23.574612 6 C s 45 14.926124 2 C py
132 -13.222829 5 C py 46 -12.839816 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132691D-01
MO Center= -1.4D+00, -7.4D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.874169 1 C s 101 -30.730825 4 C s
130 -20.852189 5 C s 72 -20.350964 3 C s
159 17.220880 6 C s 43 17.017738 2 C s
45 14.926436 2 C py 73 14.427874 3 C px
160 14.286699 6 C px 161 -13.724958 6 C py
Vector 80 Occ=0.000000D+00 E= 3.185028D-01
MO Center= 1.8D+00, 1.0D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.753790 3 C s 130 -54.412939 5 C s
16 -39.531581 1 C py 160 36.555107 6 C px
44 -34.886720 2 C px 73 -31.681382 3 C px
131 30.225421 5 C px 45 -20.223147 2 C py
43 -18.161378 2 C s 159 17.854211 6 C s
Vector 81 Occ=0.000000D+00 E= 3.246242D-01
MO Center= -1.6D+00, -7.9D-02, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.318629 4 C s 159 -17.465104 6 C s
43 -17.336380 2 C s 15 15.310951 1 C px
14 14.181102 1 C s 244 10.262502 9 H s
72 -8.337888 3 C s 130 -8.076918 5 C s
97 -7.854597 4 C s 44 -7.665039 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279455D-01
MO Center= -1.5D-01, -1.0D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.408569 4 C s 132 -12.002377 5 C py
74 11.689146 3 C py 159 -11.130916 6 C s
43 -10.976005 2 C s 45 -8.983299 2 C py
161 8.852783 6 C py 264 -7.138006 11 H s
274 -7.094805 12 H s 130 7.051071 5 C s
Vector 83 Occ=0.000000D+00 E= 3.313761D-01
MO Center= -7.6D-01, -3.6D-02, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.441588 6 C s 43 14.226092 2 C s
44 11.632080 2 C px 161 -11.481451 6 C py
160 -10.539175 6 C px 45 -10.414715 2 C py
103 -10.109543 4 C py 254 8.971343 10 H s
284 -8.954741 13 H s 131 -7.124564 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413542D-01
MO Center= 2.1D+00, 1.1D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.207896 7 O pz 221 -2.017487 8 Na pz
189 1.540556 7 O px 237 1.248028 8 Na dxz
224 1.159028 8 Na pz 104 -0.936600 4 C pz
14 0.897871 1 C s 219 -0.881489 8 Na px
100 -0.769967 4 C pz 240 -0.696772 8 Na dzz
Vector 85 Occ=0.000000D+00 E= 3.435229D-01
MO Center= 3.5D-01, 8.5D-03, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.085869 2 C s 159 -45.811225 6 C s
72 -31.796565 3 C s 130 31.855290 5 C s
131 -30.359184 5 C px 73 30.192079 3 C px
103 -27.458002 4 C py 44 24.755324 2 C px
160 -24.661434 6 C px 16 16.783532 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585926D-01
MO Center= 2.3D+00, 1.2D-01, -9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.385008 1 C s 72 -16.044424 3 C s
130 -15.799618 5 C s 101 12.213096 4 C s
15 7.359464 1 C px 45 7.389085 2 C py
73 7.207977 3 C px 131 7.100292 5 C px
97 6.930280 4 C s 161 -6.950166 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732757D-01
MO Center= -6.4D-01, -3.5D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.593210 1 C s 101 28.094017 4 C s
72 -24.715701 3 C s 130 -24.633183 5 C s
15 22.512506 1 C px 43 -12.682949 2 C s
159 -12.731283 6 C s 45 12.410653 2 C py
161 -12.447550 6 C py 244 10.957710 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859822D-01
MO Center= -9.2D-01, -4.6D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.090990 2 C s 159 -22.097599 6 C s
103 -16.926120 4 C py 131 -16.827712 5 C px
73 15.823565 3 C px 72 -11.859353 3 C s
130 11.859916 5 C s 44 10.521354 2 C px
74 10.494391 3 C py 160 -9.996021 6 C px
Vector 89 Occ=0.000000D+00 E= 4.129090D-01
MO Center= 4.8D-01, 2.5D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.499633 4 C s 14 12.530735 1 C s
188 -5.817281 7 O s 161 -5.233101 6 C py
45 5.154008 2 C py 72 -4.070405 3 C s
130 -4.045837 5 C s 254 -3.723674 10 H s
284 -3.692219 13 H s 10 3.517131 1 C s
Vector 90 Occ=0.000000D+00 E= 4.167083D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.230041 8 Na pz 191 1.138798 7 O pz
101 -0.990224 4 C s 104 -0.754240 4 C pz
221 0.711994 8 Na pz 224 -0.668725 8 Na pz
159 0.617217 6 C s 43 0.554592 2 C s
216 -0.550509 8 Na px 237 0.529992 8 Na dxz
Vector 91 Occ=0.000000D+00 E= 4.192954D-01
MO Center= -3.5D-01, -1.7D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.573393 2 C s 159 -10.534044 6 C s
161 -8.199575 6 C py 45 -8.017342 2 C py
68 -4.636741 3 C s 126 4.623711 5 C s
103 -4.378687 4 C py 284 -4.276193 13 H s
254 4.242147 10 H s 39 -2.912752 2 C s
Vector 92 Occ=0.000000D+00 E= 4.360275D-01
MO Center= 2.4D-01, 1.4D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.458898 4 C s 14 18.800085 1 C s
43 -16.319569 2 C s 159 -16.145095 6 C s
102 -10.165259 4 C px 188 -8.931106 7 O s
130 -7.658825 5 C s 72 -7.194265 3 C s
189 6.577340 7 O px 208 -6.381221 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476423D-01
MO Center= -2.3D-01, -1.2D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.357013 1 C s 101 20.871990 4 C s
102 -9.954758 4 C px 15 8.988159 1 C px
159 -8.987641 6 C s 43 -8.878641 2 C s
72 -8.370987 3 C s 130 -8.135944 5 C s
161 -6.799622 6 C py 45 6.458370 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536404D-01
MO Center= 1.8D+00, 9.0D-02, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.463874 3 C s 130 -28.365765 5 C s
16 -20.072620 1 C py 160 18.627540 6 C px
73 -18.038712 3 C px 44 -17.578787 2 C px
131 17.476188 5 C px 159 12.328637 6 C s
43 -12.228491 2 C s 45 -11.113320 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748739D-01
MO Center= 4.4D-02, 1.9D-03, 7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.992147 4 C s 14 25.746207 1 C s
102 -17.879576 4 C px 43 -14.836820 2 C s
159 -14.828592 6 C s 72 -9.838835 3 C s
130 -9.777070 5 C s 104 7.806953 4 C pz
161 -5.900813 6 C py 15 5.562119 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877463D-01
MO Center= -6.6D-01, -3.4D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.317795 3 C s 130 -12.272079 5 C s
16 -9.343196 1 C py 160 6.960965 6 C px
44 -6.431746 2 C px 43 6.396228 2 C s
159 -6.391434 6 C s 45 -5.513286 2 C py
39 -5.118556 2 C s 155 5.113370 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124423D-01
MO Center= -1.1D+00, -5.2D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.575503 1 C s 97 8.888796 4 C s
188 -6.180899 7 O s 72 -5.491158 3 C s
130 -5.448637 5 C s 10 -5.072493 1 C s
243 -4.006628 9 H s 244 -3.883832 9 H s
68 3.129565 3 C s 126 3.133105 5 C s
center of mass
--------------
x = 0.59977190 y = 0.03080872 z = -0.09724894
moments of inertia (a.u.)
------------------
618.389407517105 -63.216782111000 687.290246124185
-63.216782111000 1866.533641786335 36.242651055629
687.290246124185 36.242651055629 1880.538579849333
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.821670 -10.780339 -10.780339 25.382349
1 0 1 0 0.197511 -0.556174 -0.556174 1.309859
1 0 0 1 -1.692331 -0.258934 -0.258934 -1.174462
2 2 0 0 -5.547037 -409.739056 -409.739056 813.931074
2 1 1 0 1.462457 -15.030245 -15.030245 31.522948
2 1 0 1 -13.488932 169.891192 169.891192 -353.271315
2 0 2 0 -33.933391 -112.235806 -112.235806 190.538222
2 0 1 1 -0.709278 9.015202 9.015202 -18.739681
2 0 0 2 -31.869383 -93.488128 -93.488128 155.106873
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.075287 -0.204875 1.953115 0.000075 0.000040 0.000003
2 C -2.960191 2.117009 1.404338 -0.000004 -0.000084 -0.000002
3 C -0.560452 2.248217 0.353288 -0.000107 0.000099 -0.000026
4 C 0.842686 0.041057 -0.198171 0.000149 -0.000111 0.000106
5 C -0.324504 -2.294514 0.372581 -0.000088 -0.000024 -0.000052
6 C -2.725514 -2.403388 1.423356 0.000002 0.000035 -0.000018
7 O 3.111037 0.155359 -1.190596 0.000037 0.000052 -0.000025
8 Na 6.526400 0.334159 -2.709839 0.000008 0.000004 -0.000011
9 H -5.946002 -0.298530 2.769418 -0.000032 -0.000000 -0.000058
10 H -3.975833 3.849757 1.802561 -0.000007 -0.000008 0.000065
11 H 0.291246 4.061070 -0.068192 -0.000007 -0.000018 -0.000035
12 H 0.710050 -4.013459 -0.032762 -0.000039 -0.000001 -0.000000
13 H -3.556235 -4.228634 1.836463 0.000014 0.000017 0.000052
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 164.90 |
----------------------------------------
| WALL | 0.15 | 165.23 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 36 -469.30322866 -6.5D-07 0.00008 0.00002 0.00200 0.00764 34410.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39363 -0.00007
2 Stretch 1 6 1.39366 -0.00003
3 Stretch 1 9 1.08122 0.00001
4 Stretch 2 3 1.38809 -0.00001
5 Stretch 2 10 1.08353 0.00001
6 Stretch 3 4 1.41444 0.00008
7 Stretch 3 11 1.08313 -0.00001
8 Stretch 4 5 1.41430 0.00003
9 Stretch 4 7 1.31161 0.00003
10 Stretch 4 8 3.29193 0.00002
11 Stretch 5 6 1.38810 -0.00002
12 Stretch 5 12 1.08312 -0.00002
13 Stretch 6 13 1.08349 -0.00001
14 Stretch 7 8 1.98034 -0.00001
15 Bend 1 2 3 120.99439 0.00002
16 Bend 1 2 10 119.70540 -0.00003
17 Bend 1 6 5 121.00045 0.00003
18 Bend 1 6 13 119.71227 -0.00002
19 Bend 2 1 6 118.49379 0.00004
20 Bend 2 1 9 120.75258 -0.00002
21 Bend 2 3 4 121.44033 -0.00002
22 Bend 2 3 11 120.49663 0.00002
23 Bend 3 2 10 119.30021 0.00001
24 Bend 3 4 5 116.63443 -0.00005
25 Bend 3 4 7 121.66479 0.00001
26 Bend 3 4 8 121.60189 0.00001
27 Bend 4 3 11 118.06304 0.00000
28 Bend 4 5 6 121.43657 -0.00002
29 Bend 4 5 12 118.09110 0.00002
30 Bend 4 7 8 179.63675 0.00000
31 Bend 4 8 7 0.14473 -0.00000
32 Bend 5 4 7 121.70076 0.00004
33 Bend 5 4 8 121.76299 0.00004
34 Bend 5 6 13 119.28727 -0.00001
35 Bend 6 1 9 120.75360 -0.00002
36 Bend 6 5 12 120.47233 -0.00001
37 Bend 7 4 8 0.21852 -0.00000
38 Torsion 1 2 3 4 -0.04832 -0.00001
39 Torsion 1 2 3 11 179.96197 -0.00001
40 Torsion 1 6 5 4 0.03747 0.00001
41 Torsion 1 6 5 12 -179.99358 0.00000
42 Torsion 2 1 6 5 -0.01132 -0.00000
43 Torsion 2 1 6 13 179.94935 -0.00001
44 Torsion 2 3 4 5 0.07072 0.00002
45 Torsion 2 3 4 7 -179.97985 0.00000
46 Torsion 2 3 4 8 179.77435 0.00000
47 Torsion 3 2 1 6 0.01668 0.00001
48 Torsion 3 2 1 9 -179.91592 0.00001
49 Torsion 3 4 5 6 -0.06536 -0.00001
50 Torsion 3 4 5 12 179.96498 -0.00001
51 Torsion 3 4 7 8 -73.33666 0.00001
52 Torsion 3 4 8 7 106.79226 0.00001
53 Torsion 4 3 2 10 179.91797 -0.00001
54 Torsion 4 5 6 13 -179.92337 0.00001
55 Torsion 5 4 3 11 -179.93933 0.00001
56 Torsion 5 4 7 8 106.61020 -0.00001
57 Torsion 5 4 8 7 -73.51933 -0.00001
58 Torsion 5 6 1 9 179.92128 -0.00001
59 Torsion 6 1 2 10 -179.94948 0.00001
60 Torsion 6 5 4 7 179.98523 0.00000
61 Torsion 6 5 4 8 -179.76847 0.00000
62 Torsion 7 4 3 11 0.01009 -0.00000
63 Torsion 7 4 5 12 0.01557 0.00000
64 Torsion 8 4 3 11 -0.23570 -0.00000
65 Torsion 8 4 5 12 0.26186 0.00000
66 Torsion 9 1 2 10 0.11792 0.00002
67 Torsion 9 1 6 13 -0.11804 -0.00002
68 Torsion 10 2 3 11 -0.07173 -0.00001
69 Torsion 12 5 6 13 0.04558 0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70036E-07
Largest S eigenvalue : 6.29635E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.30D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 34328.6
Time prior to 1st pass: 34328.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032266754 -8.04D+02 7.13D-05 1.50D-05 34392.6
d= 0,ls=0.0,diis 2 -469.3032290004 -2.33D-06 4.95D-06 2.18D-07 34456.7
d= 0,ls=0.0,diis 3 -469.3032290189 -1.85D-08 1.71D-06 2.10D-07 34520.9
Total DFT energy = -469.303229018935
One electron energy = -1310.637429598642
Coulomb energy = 564.009538526009
Exchange-Corr. energy = -57.624946050614
Nuclear repulsion energy = 334.949608104312
Numeric. integr. density = 60.000005578379
Total iterative time = 192.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246552D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658519 8 Na s 207 0.455467 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183437D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.581119 8 Na pz 212 0.433704 8 Na pz
213 0.254784 8 Na px 210 0.190150 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183323D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633680 8 Na py 211 0.473081 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181504D+00
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.575969 8 Na px 210 0.431554 8 Na px
215 -0.253309 8 Na pz 212 -0.189797 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371688D-01
MO Center= 1.3D+00, 6.4D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474393 7 O s 184 0.372690 7 O s
93 0.200388 4 C s 176 -0.163851 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960302D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234824 2 C s 151 0.234868 6 C s
6 0.232834 1 C s 64 0.180117 3 C s
122 0.180159 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995474D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254590 2 C s 151 -0.254446 6 C s
64 0.246850 3 C s 122 -0.246977 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740826D-01
MO Center= -8.4D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289464 1 C s 93 -0.227355 4 C s
64 -0.191495 3 C s 122 -0.191353 5 C s
180 0.164226 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606770D-01
MO Center= -7.7D-01, -3.9D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207215 2 C s 151 -0.207268 6 C s
64 -0.203429 3 C s 122 0.203328 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402583D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240754 4 C s 6 0.218749 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664574D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146531 1 C px 242 -0.133351 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162458D-01
MO Center= -3.0D-01, -1.7D-02, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171692 7 O px 93 0.159613 4 C s
Vector 21 Occ=2.000000D+00 E=-4.143154D-01
MO Center= -7.1D-01, -3.4D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185453 4 C py 8 0.168904 1 C py
152 0.154512 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797615D-01
MO Center= -1.2D-01, -6.3D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205008 7 O px 94 0.186970 4 C px
185 -0.185248 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753186D-01
MO Center= -9.1D-01, -4.5D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153684 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456792D-01
MO Center= 1.6D-01, 7.9D-03, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.197538 4 C pz 183 0.185112 7 O pz
187 0.170700 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184251D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167075 1 C px 152 -0.152086 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070811D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181217 1 C py 37 -0.154140 2 C py
153 -0.150341 6 C py
Vector 27 Occ=2.000000D+00 E=-2.785008D-01
MO Center= -4.0D-01, -2.0D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225149 7 O pz 187 0.216982 7 O pz
9 -0.173408 1 C pz 179 0.155950 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.142066D-01
MO Center= 1.3D+00, 6.3D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386767 7 O py 182 0.375364 7 O py
99 -0.272014 4 C py 178 0.263288 7 O py
190 0.157866 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104483D-01
MO Center= -8.8D-01, -4.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185197 2 C pz 154 -0.185168 6 C pz
67 0.181563 3 C pz 125 -0.181569 5 C pz
42 0.155641 2 C pz 158 -0.155633 6 C pz
71 0.152861 3 C pz 129 -0.152877 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598916D-01
MO Center= -1.7D-01, -8.6D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226459 7 O pz 183 0.218223 7 O pz
9 0.185919 1 C pz 13 0.179775 1 C pz
179 0.151596 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.662493D-02
MO Center= 4.3D+00, 2.2D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092315 8 Na s 209 0.381637 8 Na s
207 -0.208754 8 Na s 97 -0.175574 4 C s
189 -0.175012 7 O px
Vector 32 Occ=0.000000D+00 E=-8.889914D-03
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.256620 2 C s 159 -1.254486 6 C s
264 -0.837364 11 H s 274 0.837338 12 H s
74 0.780016 3 C py 132 0.757940 5 C py
72 0.735960 3 C s 130 -0.736850 5 C s
16 -0.696263 1 C py 45 -0.697231 2 C py
Vector 33 Occ=0.000000D+00 E=-8.242706D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.388406 8 Na pz 221 0.348799 8 Na pz
228 0.318788 8 Na pz 104 -0.301683 4 C pz
222 0.170449 8 Na px 219 0.152194 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.093712D-03
MO Center= 7.1D+00, 3.6D-01, -3.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.018050 1 C s 102 -1.234152 4 C px
101 1.019366 4 C s 209 0.987123 8 Na s
225 -0.963194 8 Na s 226 -0.826646 8 Na px
72 -0.798117 3 C s 130 -0.800087 5 C s
208 0.647256 8 Na s 161 -0.639672 6 C py
Vector 35 Occ=0.000000D+00 E= 6.300975D-03
MO Center= 6.6D-01, 3.2D-02, -2.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.899669 1 C s 225 1.130233 8 Na s
102 -1.110101 4 C px 101 1.065917 4 C s
72 -1.030416 3 C s 130 -1.029207 5 C s
43 -0.902864 2 C s 159 -0.903638 6 C s
15 0.741020 1 C px 226 -0.545383 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828736D-02
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.677292 8 Na py 72 -1.449182 3 C s
130 1.449919 5 C s 223 -1.435232 8 Na py
43 1.088765 2 C s 159 -1.091095 6 C s
73 1.062914 3 C px 131 -1.022791 5 C px
160 -0.921210 6 C px 44 0.886213 2 C px
Vector 37 Occ=0.000000D+00 E= 1.917628D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.551547 8 Na pz 224 -1.210734 8 Na pz
226 0.681626 8 Na px 222 -0.532586 8 Na px
104 0.264048 4 C pz
Vector 38 Occ=0.000000D+00 E= 2.375493D-02
MO Center= 9.6D-01, 4.8D-02, -3.4D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.336635 1 C s 102 -2.031456 4 C px
222 -1.737796 8 Na px 244 -1.450994 9 H s
72 -1.374991 3 C s 130 -1.373414 5 C s
45 1.196419 2 C py 161 -1.171074 6 C py
209 1.118483 8 Na s 254 -1.048827 10 H s
Vector 39 Occ=0.000000D+00 E= 3.067827D-02
MO Center= -8.3D-01, -4.1D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.584865 3 C pz 133 0.584338 5 C pz
46 0.564090 2 C pz 162 -0.564051 6 C pz
42 0.260949 2 C pz 158 -0.261050 6 C pz
71 -0.257394 3 C pz 129 0.257333 5 C pz
73 -0.255667 3 C px 131 0.255579 5 C px
Vector 40 Occ=0.000000D+00 E= 3.524888D-02
MO Center= -2.6D-01, -9.5D-03, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.950055 2 C s 159 -3.932861 6 C s
264 -3.294578 11 H s 274 3.295175 12 H s
254 -3.085825 10 H s 284 3.077995 13 H s
16 -2.676011 1 C py 72 2.505658 3 C s
130 -2.503305 5 C s 44 -2.437187 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671551D-02
MO Center= 1.2D+00, 6.0D-02, -4.6D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.260040 1 C s 244 -3.053954 9 H s
284 -2.170403 13 H s 254 -2.158983 10 H s
159 1.867629 6 C s 43 1.845388 2 C s
222 1.746184 8 Na px 226 -1.729756 8 Na px
45 1.604743 2 C py 161 -1.587126 6 C py
Vector 42 Occ=0.000000D+00 E= 4.771896D-02
MO Center= -3.2D-01, -1.6D-02, 2.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.627932 4 C s 14 8.418378 1 C s
15 6.258410 1 C px 43 -5.574183 2 C s
159 -5.588189 6 C s 264 -5.405702 11 H s
274 -5.399545 12 H s 244 5.230814 9 H s
74 4.250362 3 C py 132 -4.107465 5 C py
Vector 43 Occ=0.000000D+00 E= 5.160013D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.770783 1 C pz 224 0.498562 8 Na pz
104 0.477590 4 C pz 46 -0.396529 2 C pz
162 -0.397414 6 C pz 100 0.357587 4 C pz
15 0.346588 1 C px 133 -0.305327 5 C pz
75 -0.302498 3 C pz 13 0.298209 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865579D-02
MO Center= -6.8D-01, -3.4D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.998411 2 C s 159 -9.987828 6 C s
264 -7.344357 11 H s 274 7.340774 12 H s
131 -6.979549 5 C px 73 6.546082 3 C px
103 -6.417685 4 C py 254 5.535378 10 H s
284 -5.530858 13 H s 44 4.939392 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207835D-02
MO Center= 2.3D+00, 1.2D-01, -9.4D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.486972 1 C s 101 6.252653 4 C s
102 -5.484158 4 C px 244 4.278948 9 H s
15 4.223638 1 C px 72 -4.189636 3 C s
130 -4.192569 5 C s 254 -3.587732 10 H s
284 -3.598810 13 H s 161 -3.510174 6 C py
Vector 46 Occ=0.000000D+00 E= 7.941318D-02
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.812095 8 Na py 43 2.632188 2 C s
159 -2.615745 6 C s 72 -1.798714 3 C s
130 1.785520 5 C s 220 1.667842 8 Na py
73 1.484731 3 C px 227 1.395545 8 Na py
131 -1.376528 5 C px 132 -1.081200 5 C py
Vector 47 Occ=0.000000D+00 E= 8.122133D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.334919 8 Na pz 221 -1.468974 8 Na pz
228 -1.227869 8 Na pz 222 1.024465 8 Na px
219 -0.644439 8 Na px 104 -0.602687 4 C pz
226 -0.538699 8 Na px 191 0.319996 7 O pz
102 -0.263810 4 C px 75 0.191272 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183719D-02
MO Center= 7.3D-02, 3.0D-03, 5.4D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752816 1 C s 254 -5.571345 10 H s
284 -5.572940 13 H s 244 5.350675 9 H s
72 -5.034801 3 C s 130 -5.043362 5 C s
264 4.655828 11 H s 274 4.656930 12 H s
45 4.424113 2 C py 161 -4.422791 6 C py
Vector 49 Occ=0.000000D+00 E= 9.346253D-02
MO Center= 3.5D-01, 1.8D-02, -4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.814361 1 C s 102 -7.281228 4 C px
72 -5.690331 3 C s 130 -5.704892 5 C s
131 3.322937 5 C px 73 3.227375 3 C px
104 3.194725 4 C pz 43 -2.756747 2 C s
159 -2.760119 6 C s 208 2.549858 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665918D-02
MO Center= -1.2D+00, -5.9D-02, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.786262 1 C pz 133 0.475681 5 C pz
75 0.472123 3 C pz 224 -0.443164 8 Na pz
15 0.316025 1 C px 221 0.294284 8 Na pz
104 -0.220868 4 C pz 73 0.217075 3 C px
131 0.207278 5 C px 42 -0.204405 2 C pz
Vector 51 Occ=0.000000D+00 E= 1.052328D-01
MO Center= 3.2D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.908317 1 C s 101 13.607419 4 C s
43 -7.228627 2 C s 159 -7.220708 6 C s
102 -6.913333 4 C px 72 -5.806144 3 C s
130 -5.793114 5 C s 209 3.968394 8 Na s
15 3.660732 1 C px 161 -3.225498 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111195D-01
MO Center= -3.7D-01, -1.8D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.822962 3 C pz 133 -0.821863 5 C pz
46 0.445667 2 C pz 162 -0.446292 6 C pz
73 0.368538 3 C px 131 -0.367392 5 C px
239 0.309875 8 Na dyz 71 -0.247714 3 C pz
129 0.247643 5 C pz 44 0.203590 2 C px
Vector 53 Occ=0.000000D+00 E= 1.217185D-01
MO Center= 1.1D-01, 5.5D-03, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.157181 2 C pz 162 1.156985 6 C pz
75 -0.990365 3 C pz 133 -0.991716 5 C pz
224 0.593304 8 Na pz 104 -0.549377 4 C pz
191 0.550181 7 O pz 160 0.510177 6 C px
44 0.506369 2 C px 237 0.479642 8 Na dxz
Vector 54 Occ=0.000000D+00 E= 1.306164D-01
MO Center= -7.8D-01, -4.0D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -3.443388 6 C px 44 3.425393 2 C px
103 -3.070569 4 C py 72 -2.791748 3 C s
130 2.801701 5 C s 43 2.219486 2 C s
159 -2.183388 6 C s 254 1.549548 10 H s
284 -1.540503 13 H s 46 -1.508318 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.363995D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.867048 4 C s 43 -19.695386 2 C s
159 -19.711021 6 C s 15 8.148133 1 C px
132 -7.574124 5 C py 244 7.213936 9 H s
14 7.175197 1 C s 74 6.971061 3 C py
73 -6.481291 3 C px 131 -5.715472 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464745D-01
MO Center= -4.0D-01, -5.2D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.712388 1 C s 101 29.042630 4 C s
72 -19.764198 3 C s 130 -19.600468 5 C s
102 -13.480365 4 C px 43 -13.038349 2 C s
159 -13.044036 6 C s 15 12.701273 1 C px
45 10.903933 2 C py 161 -10.889235 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469705D-01
MO Center= 5.0D-01, 2.6D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.662082 2 C pz 162 -1.659573 6 C pz
75 -1.325445 3 C pz 133 1.306484 5 C pz
239 -0.897849 8 Na dyz 44 0.769140 2 C px
160 -0.759725 6 C px 131 0.542706 5 C px
73 -0.524494 3 C px 236 -0.393454 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479683D-01
MO Center= -1.4D+00, -2.8D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.915395 1 C py 44 8.856355 2 C px
160 -8.483962 6 C px 130 8.358288 5 C s
72 -8.117056 3 C s 254 7.235645 10 H s
284 -7.121289 13 H s 159 4.787029 6 C s
43 -4.659348 2 C s 132 -4.638463 5 C py
Vector 59 Occ=0.000000D+00 E= 1.486082D-01
MO Center= -2.1D+00, -1.2D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.859643 1 C px 244 7.924795 9 H s
159 -6.010626 6 C s 43 -5.951998 2 C s
101 5.071981 4 C s 130 -4.732897 5 C s
72 -4.668821 3 C s 14 4.582212 1 C s
17 -3.883239 1 C pz 74 3.819212 3 C py
Vector 60 Occ=0.000000D+00 E= 1.575352D-01
MO Center= -3.3D-01, -1.6D-02, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.160955 2 C s 159 -46.143995 6 C s
131 -25.280388 5 C px 73 24.989038 3 C px
103 -21.357602 4 C py 72 -19.002878 3 C s
130 19.025970 5 C s 44 16.693213 2 C px
160 -16.258595 6 C px 75 -11.031482 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.602209D-01
MO Center= 2.4D-01, 1.2D-02, -1.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.826293 1 C s 15 9.585345 1 C px
101 8.422355 4 C s 264 -7.299031 11 H s
274 -7.296394 12 H s 131 6.744771 5 C px
73 6.274514 3 C px 244 5.779169 9 H s
102 -5.145443 4 C px 74 4.689665 3 C py
Vector 62 Occ=0.000000D+00 E= 1.602908D-01
MO Center= -7.4D-01, -3.7D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.846163 4 C pz 17 2.245120 1 C pz
15 1.698909 1 C px 75 -1.561038 3 C pz
133 -1.543489 5 C pz 46 -1.147253 2 C pz
162 -1.131243 6 C pz 102 0.872437 4 C px
14 0.808023 1 C s 160 -0.619183 6 C px
Vector 63 Occ=0.000000D+00 E= 1.686350D-01
MO Center= -6.9D-01, -3.5D-02, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.170022 3 C py 43 3.117296 2 C s
159 -3.096077 6 C s 132 -2.986881 5 C py
103 2.765445 4 C py 68 -2.046262 3 C s
126 2.045138 5 C s 131 1.969484 5 C px
73 -1.638766 3 C px 39 -1.528324 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702934D-01
MO Center= -5.5D-01, -3.0D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.968197 4 C pz 75 -4.826114 3 C pz
133 -4.831139 5 C pz 46 4.218633 2 C pz
162 4.223578 6 C pz 17 -4.168989 1 C pz
102 2.618893 4 C px 73 -2.124532 3 C px
131 -2.127262 5 C px 15 -1.843101 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836915D-01
MO Center= -5.5D-01, -3.8D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.225812 3 C py 132 9.864517 5 C py
161 -9.520511 6 C py 45 -9.130943 2 C py
103 -8.327716 4 C py 264 -7.291765 11 H s
274 7.317181 12 H s 284 -5.120172 13 H s
43 5.066083 2 C s 254 5.088278 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871158D-01
MO Center= -3.3D-01, -6.5D-03, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.570146 1 C s 101 -15.008410 4 C s
72 -11.331165 3 C s 130 -11.327943 5 C s
45 9.381472 2 C py 161 -8.642043 6 C py
132 8.067400 5 C py 43 7.938636 2 C s
159 7.887543 6 C s 74 -7.643223 3 C py
Vector 67 Occ=0.000000D+00 E= 1.923672D-01
MO Center= 1.5D+00, 7.6D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.809584 3 C pz 133 -1.802738 5 C pz
46 -1.597092 2 C pz 162 1.593427 6 C pz
239 -1.299229 8 Na dyz 73 0.793930 3 C px
131 -0.790012 5 C px 44 -0.703040 2 C px
160 0.700119 6 C px 236 -0.568181 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962542D-01
MO Center= -1.7D+00, -8.7D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.009902 4 C s 14 -14.530121 1 C s
44 -11.554617 2 C px 160 -11.237246 6 C px
15 8.870002 1 C px 244 8.186964 9 H s
43 -8.112499 2 C s 159 -8.056789 6 C s
254 -8.057337 10 H s 284 -8.060263 13 H s
Vector 69 Occ=0.000000D+00 E= 2.196205D-01
MO Center= -1.7D-01, -7.7D-03, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.273547 1 C s 72 -29.783270 3 C s
130 -29.756707 5 C s 45 12.299132 2 C py
161 -11.291462 6 C py 160 10.766529 6 C px
15 10.087170 1 C px 44 9.529816 2 C px
73 7.931935 3 C px 131 7.529307 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264291D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.637641 2 C s 159 -74.700537 6 C s
16 -32.513161 1 C py 103 -23.041827 4 C py
45 -15.520376 2 C py 161 -14.556670 6 C py
72 12.676244 3 C s 130 -12.594341 5 C s
131 -12.104571 5 C px 73 11.969902 3 C px
Vector 71 Occ=0.000000D+00 E= 2.321139D-01
MO Center= -4.8D-01, -2.4D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.636528 1 C pz 46 -3.599802 2 C pz
162 -3.597355 6 C pz 75 2.893486 3 C pz
133 2.889132 5 C pz 104 -1.885480 4 C pz
15 1.648357 1 C px 44 -1.562908 2 C px
160 -1.561398 6 C px 131 1.285345 5 C px
Vector 72 Occ=0.000000D+00 E= 2.414314D-01
MO Center= -7.2D-01, -3.8D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.286048 3 C s 130 -64.528461 5 C s
16 -48.594815 1 C py 160 45.715947 6 C px
44 -44.019198 2 C px 73 -36.509569 3 C px
131 35.654221 5 C px 43 -29.045700 2 C s
159 28.941023 6 C s 103 27.080962 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431742D-01
MO Center= 1.7D+00, 8.4D-02, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.584773 1 C s 101 43.863961 4 C s
72 -33.896423 3 C s 130 -33.438003 5 C s
159 -26.542547 6 C s 43 -26.274830 2 C s
102 -22.703592 4 C px 15 12.691088 1 C px
45 12.386975 2 C py 161 -11.916252 6 C py
Vector 74 Occ=0.000000D+00 E= 2.532940D-01
MO Center= 7.3D-01, 3.8D-02, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 88.513885 4 C s 43 -43.943546 2 C s
159 -43.772542 6 C s 73 -20.004320 3 C px
131 -18.224022 5 C px 132 -16.645630 5 C py
160 -15.685949 6 C px 44 -15.233179 2 C px
74 14.785592 3 C py 133 8.310306 5 C pz
Vector 75 Occ=0.000000D+00 E= 2.550075D-01
MO Center= 1.8D+00, 8.9D-02, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 4.820419 4 C pz 75 -3.439723 3 C pz
133 -3.446455 5 C pz 101 -2.721058 4 C s
102 2.384888 4 C px 46 1.692040 2 C pz
162 1.693395 6 C pz 17 -1.550803 1 C pz
159 1.395332 6 C s 43 1.385543 2 C s
Vector 76 Occ=0.000000D+00 E= 2.621860D-01
MO Center= -2.3D-01, -1.1D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.993966 1 C s 102 -4.967072 4 C px
264 -4.168796 11 H s 274 -4.162388 12 H s
101 3.163638 4 C s 74 3.022394 3 C py
131 2.982068 5 C px 244 -2.946193 9 H s
132 -2.741044 5 C py 73 2.715965 3 C px
Vector 77 Occ=0.000000D+00 E= 2.877929D-01
MO Center= 1.9D+00, 9.5D-02, -7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.016118 1 C s 101 29.742365 4 C s
130 -24.926628 5 C s 72 -24.755946 3 C s
102 -22.336604 4 C px 43 -16.186800 2 C s
159 -16.224168 6 C s 15 13.989241 1 C px
131 12.690013 5 C px 73 11.923744 3 C px
Vector 78 Occ=0.000000D+00 E= 3.037014D-01
MO Center= -4.3D-01, -2.1D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.987654 1 C py 72 -39.545660 3 C s
130 39.512725 5 C s 160 -29.899961 6 C px
44 28.486993 2 C px 43 -23.631447 2 C s
159 23.589237 6 C s 45 14.939857 2 C py
132 -13.217112 5 C py 46 -12.858141 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132587D-01
MO Center= -1.4D+00, -7.1D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.898188 1 C s 101 -30.701727 4 C s
130 -20.697345 5 C s 72 -20.536215 3 C s
43 17.092220 2 C s 159 17.120102 6 C s
45 15.002026 2 C py 73 14.533917 3 C px
160 14.171144 6 C px 161 -13.683871 6 C py
Vector 80 Occ=0.000000D+00 E= 3.185143D-01
MO Center= 1.8D+00, 9.2D-02, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.593812 3 C s 130 -54.534226 5 C s
16 -39.527287 1 C py 160 36.635440 6 C px
44 -34.791872 2 C px 73 -31.573072 3 C px
131 30.327647 5 C px 45 -20.145564 2 C py
43 -18.085344 2 C s 159 17.970315 6 C s
Vector 81 Occ=0.000000D+00 E= 3.246139D-01
MO Center= -1.6D+00, -8.4D-02, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.289001 4 C s 159 -17.455847 6 C s
43 -17.326780 2 C s 15 15.313979 1 C px
14 14.188270 1 C s 244 10.274323 9 H s
72 -8.283181 3 C s 130 -8.165284 5 C s
97 -7.847448 4 C s 44 -7.678457 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279698D-01
MO Center= -1.5D-01, -2.9D-03, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.527685 4 C s 132 -12.027189 5 C py
74 11.686005 3 C py 159 -11.206292 6 C s
43 -11.012019 2 C s 45 -8.999861 2 C py
161 8.768545 6 C py 264 -7.125938 11 H s
274 -7.097279 12 H s 130 7.023161 5 C s
Vector 83 Occ=0.000000D+00 E= 3.313826D-01
MO Center= -7.6D-01, -4.0D-02, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.340941 2 C s 159 -14.270043 6 C s
44 11.641859 2 C px 161 -11.530987 6 C py
160 -10.468283 6 C px 45 -10.387163 2 C py
103 -10.089469 4 C py 254 8.957675 10 H s
284 -8.967038 13 H s 131 -7.043214 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413539D-01
MO Center= 2.1D+00, 1.1D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.245210 7 O pz 221 -2.017747 8 Na pz
189 1.457230 7 O px 237 1.256080 8 Na dxz
224 1.158767 8 Na pz 104 -1.012365 4 C pz
219 -0.881357 8 Na px 100 -0.749921 4 C pz
240 -0.686178 8 Na dzz 235 0.679665 8 Na dxx
Vector 85 Occ=0.000000D+00 E= 3.435203D-01
MO Center= 3.5D-01, 1.4D-02, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.001758 2 C s 159 -45.904826 6 C s
72 -31.827325 3 C s 130 31.812927 5 C s
131 -30.355382 5 C px 73 30.170410 3 C px
103 -27.460806 4 C py 44 24.737956 2 C px
160 -24.663788 6 C px 16 16.783744 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585994D-01
MO Center= 2.3D+00, 1.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.396228 1 C s 72 -15.966941 3 C s
130 -15.881349 5 C s 101 12.214023 4 C s
15 7.359879 1 C px 45 7.391999 2 C py
73 7.148907 3 C px 131 7.160317 5 C px
97 6.933604 4 C s 161 -6.945584 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732819D-01
MO Center= -6.4D-01, -3.4D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.590456 1 C s 101 28.072133 4 C s
72 -24.696135 3 C s 130 -24.646767 5 C s
15 22.495957 1 C px 43 -12.680070 2 C s
159 -12.723275 6 C s 45 12.426862 2 C py
161 -12.436342 6 C py 244 10.958038 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859783D-01
MO Center= -9.2D-01, -4.5D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.129515 2 C s 159 -22.104581 6 C s
103 -16.934205 4 C py 131 -16.828360 5 C px
73 15.823187 3 C px 72 -11.844573 3 C s
130 11.874798 5 C s 44 10.521159 2 C px
74 10.498420 3 C py 160 -9.995801 6 C px
Vector 89 Occ=0.000000D+00 E= 4.129140D-01
MO Center= 4.8D-01, 2.5D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.491866 4 C s 14 12.570522 1 C s
188 -5.813643 7 O s 161 -5.243966 6 C py
45 5.162415 2 C py 72 -4.085949 3 C s
130 -4.063022 5 C s 254 -3.724298 10 H s
284 -3.697976 13 H s 10 3.513487 1 C s
Vector 90 Occ=0.000000D+00 E= 4.167429D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.235394 8 Na pz 191 -1.065983 7 O pz
221 -0.759189 8 Na pz 224 0.673616 8 Na pz
104 0.634183 4 C pz 216 0.543410 8 Na px
237 -0.469733 8 Na dxz 189 -0.393316 7 O px
219 -0.379054 8 Na px 228 -0.317490 8 Na pz
Vector 91 Occ=0.000000D+00 E= 4.193078D-01
MO Center= -3.5D-01, -1.8D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.542439 2 C s 159 -10.554061 6 C s
161 -8.186741 6 C py 45 -8.025440 2 C py
68 -4.638323 3 C s 126 4.626757 5 C s
103 -4.369965 4 C py 284 -4.267598 13 H s
254 4.243665 10 H s 39 -2.904912 2 C s
Vector 92 Occ=0.000000D+00 E= 4.359948D-01
MO Center= 2.3D-01, 1.2D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.475134 4 C s 14 18.776336 1 C s
43 -16.262124 2 C s 159 -16.228944 6 C s
102 -10.152804 4 C px 188 -8.942987 7 O s
130 -7.466518 5 C s 72 -7.358156 3 C s
189 6.567482 7 O px 208 -6.392648 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476375D-01
MO Center= -2.4D-01, -1.2D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.394289 1 C s 101 20.902267 4 C s
102 -9.958005 4 C px 15 8.993330 1 C px
159 -8.973690 6 C s 43 -8.926889 2 C s
72 -8.315266 3 C s 130 -8.217551 5 C s
161 -6.822327 6 C py 45 6.451964 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536491D-01
MO Center= 1.8D+00, 9.1D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.413097 3 C s 130 -28.399545 5 C s
16 -20.071509 1 C py 160 18.625324 6 C px
73 -18.033135 3 C px 44 -17.572053 2 C px
131 17.476499 5 C px 43 -12.284636 2 C s
159 12.280740 6 C s 45 -11.094436 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748797D-01
MO Center= 4.1D-02, 1.8D-03, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.998141 4 C s 14 25.751326 1 C s
102 -17.871000 4 C px 43 -14.836051 2 C s
159 -14.842547 6 C s 72 -9.825609 3 C s
130 -9.787922 5 C s 104 7.830838 4 C pz
161 -5.895619 6 C py 15 5.560433 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877450D-01
MO Center= -6.6D-01, -3.3D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.298982 3 C s 130 -12.290760 5 C s
16 -9.346716 1 C py 160 6.966768 6 C px
44 -6.430700 2 C px 43 6.390614 2 C s
159 -6.389810 6 C s 45 -5.505804 2 C py
39 -5.117581 2 C s 155 5.114408 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124451D-01
MO Center= -1.1D+00, -5.3D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.577403 1 C s 97 8.891117 4 C s
188 -6.180912 7 O s 72 -5.472808 3 C s
130 -5.466183 5 C s 10 -5.074224 1 C s
243 -4.007239 9 H s 244 -3.884820 9 H s
68 3.128526 3 C s 126 3.130446 5 C s
center of mass
--------------
x = 0.59990678 y = 0.03045898 z = -0.09669119
moments of inertia (a.u.)
------------------
617.635505956206 -62.740636409477 686.634818192112
-62.740636409477 1866.475909722952 35.992971247660
686.634818192112 35.992971247660 1881.134922697001
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.825488 -10.781777 -10.781777 25.389041
1 0 1 0 0.194502 -0.548532 -0.548532 1.291567
1 0 0 1 -1.682544 -0.268330 -0.268330 -1.145884
2 2 0 0 -5.498533 -409.863613 -409.863613 814.228693
2 1 1 0 1.440802 -14.919626 -14.919626 31.280054
2 1 0 1 -13.442766 169.757112 169.757112 -352.956990
2 0 2 0 -33.934807 -112.224141 -112.224141 190.513475
2 0 1 1 -0.696485 8.960118 8.960118 -18.616722
2 0 0 2 -31.915394 -93.348719 -93.348719 154.782044
Line search:
step= 1.00 grad=-6.2D-07 hess= 2.6D-07 energy= -469.303229 mode=accept
new step= 1.00 predicted energy= -469.303229
--------
Step 37
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.15627799 -0.10854314 1.03424028
2 C 6.0000 -1.56663046 1.12034680 0.74333177
3 C 6.0000 -0.29713968 1.18997164 0.18632993
4 C 6.0000 0.44510047 0.02213272 -0.10639214
5 C 6.0000 -0.17179752 -1.21384467 0.19636495
6 C 6.0000 -1.44200680 -1.27178264 0.75334032
7 O 8.0000 1.64504551 0.08270301 -0.63254090
8 Na 11.0000 3.45539197 0.17501085 -1.42975637
9 H 1.0000 -3.14543128 -0.15819044 1.46795272
10 H 1.0000 -2.10424928 2.03720696 0.95387271
11 H 1.0000 0.15350810 2.14929398 -0.03685094
12 H 1.0000 0.37566853 -2.12339191 -0.01856329
13 H 1.0000 -1.88135724 -2.23787833 0.97156978
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 334.9496081043
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
25.3890406908 1.2915671671 -1.1458836640
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70036E-07
Largest S eigenvalue : 6.29635E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.30D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 34524.7
Time prior to 1st pass: 34524.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032290431 -8.04D+02 1.04D-06 2.89D-08 34589.1
d= 0,ls=0.0,diis 2 -469.3032290316 1.15D-08 7.12D-07 1.12D-07 34653.4
Total DFT energy = -469.303229031564
One electron energy = -1310.637275140027
Coulomb energy = 564.009364424382
Exchange-Corr. energy = -57.624926420231
Nuclear repulsion energy = 334.949608104312
Numeric. integr. density = 60.000005579189
Total iterative time = 128.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246552D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658519 8 Na s 207 0.455467 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183437D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.581133 8 Na pz 212 0.433714 8 Na pz
213 0.254753 8 Na px 210 0.190126 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183323D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633680 8 Na py 211 0.473081 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181504D+00
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.575983 8 Na px 210 0.431565 8 Na px
215 -0.253278 8 Na pz 212 -0.189774 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371620D-01
MO Center= 1.3D+00, 6.4D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474397 7 O s 184 0.372693 7 O s
93 0.200383 4 C s 176 -0.163852 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960316D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234849 2 C s 151 0.234855 6 C s
6 0.232850 1 C s 64 0.180126 3 C s
122 0.180130 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995472D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254578 2 C s 151 -0.254476 6 C s
64 0.246850 3 C s 122 -0.246959 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740818D-01
MO Center= -8.4D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289461 1 C s 93 -0.227352 4 C s
64 -0.191493 3 C s 122 -0.191377 5 C s
180 0.164225 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606758D-01
MO Center= -7.7D-01, -3.9D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207214 2 C s 151 -0.207252 6 C s
64 -0.203435 3 C s 122 0.203342 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402579D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240754 4 C s 6 0.218747 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664586D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146540 1 C px 242 -0.133356 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162452D-01
MO Center= -3.0D-01, -1.7D-02, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171690 7 O px 93 0.159619 4 C s
Vector 21 Occ=2.000000D+00 E=-4.143144D-01
MO Center= -7.1D-01, -3.4D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185449 4 C py 8 0.168907 1 C py
152 0.154522 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797600D-01
MO Center= -1.2D-01, -6.2D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205010 7 O px 94 0.186969 4 C px
185 -0.185251 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753185D-01
MO Center= -9.1D-01, -4.6D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153692 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456748D-01
MO Center= 1.6D-01, 7.9D-03, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.197528 4 C pz 183 0.185104 7 O pz
187 0.170693 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184268D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167065 1 C px 152 -0.152095 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070811D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181205 1 C py 37 -0.154119 2 C py
153 -0.150336 6 C py
Vector 27 Occ=2.000000D+00 E=-2.785021D-01
MO Center= -4.0D-01, -2.0D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225155 7 O pz 187 0.216987 7 O pz
9 -0.173410 1 C pz 179 0.155954 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.142029D-01
MO Center= 1.3D+00, 6.3D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386767 7 O py 182 0.375363 7 O py
99 -0.272017 4 C py 178 0.263287 7 O py
190 0.157866 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104480D-01
MO Center= -8.8D-01, -4.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185189 2 C pz 154 -0.185182 6 C pz
67 0.181564 3 C pz 125 -0.181562 5 C pz
42 0.155636 2 C pz 158 -0.155645 6 C pz
71 0.152861 3 C pz 129 -0.152868 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598901D-01
MO Center= -1.7D-01, -8.6D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226458 7 O pz 183 0.218224 7 O pz
9 0.185917 1 C pz 13 0.179774 1 C pz
179 0.151596 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.662432D-02
MO Center= 4.3D+00, 2.2D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092317 8 Na s 209 0.381638 8 Na s
207 -0.208754 8 Na s 97 -0.175577 4 C s
189 -0.175007 7 O px
Vector 32 Occ=0.000000D+00 E=-8.889322D-03
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.256620 2 C s 159 -1.254512 6 C s
264 -0.837384 11 H s 274 0.837357 12 H s
74 0.780034 3 C py 132 0.757949 5 C py
72 0.735941 3 C s 130 -0.736879 5 C s
16 -0.696264 1 C py 45 -0.697231 2 C py
Vector 33 Occ=0.000000D+00 E=-8.242141D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.388381 8 Na pz 221 0.348758 8 Na pz
228 0.318761 8 Na pz 104 -0.301790 4 C pz
222 0.170494 8 Na px 219 0.152279 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.093449D-03
MO Center= 7.1D+00, 3.6D-01, -3.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.018050 1 C s 102 -1.234165 4 C px
101 1.019386 4 C s 209 0.987122 8 Na s
225 -0.963199 8 Na s 226 -0.826631 8 Na px
72 -0.798128 3 C s 130 -0.800080 5 C s
208 0.647257 8 Na s 161 -0.639677 6 C py
Vector 35 Occ=0.000000D+00 E= 6.301261D-03
MO Center= 6.6D-01, 3.2D-02, -2.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.899582 1 C s 225 1.130227 8 Na s
102 -1.110056 4 C px 101 1.065989 4 C s
72 -1.030442 3 C s 130 -1.029141 5 C s
43 -0.902997 2 C s 159 -0.903620 6 C s
15 0.741076 1 C px 226 -0.545389 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828763D-02
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.677286 8 Na py 72 -1.449175 3 C s
130 1.450071 5 C s 223 -1.435238 8 Na py
43 1.088814 2 C s 159 -1.091078 6 C s
73 1.062904 3 C px 131 -1.022875 5 C px
160 -0.921274 6 C px 44 0.886283 2 C px
Vector 37 Occ=0.000000D+00 E= 1.917658D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.551507 8 Na pz 224 -1.210688 8 Na pz
226 0.681716 8 Na px 222 -0.532714 8 Na px
104 0.264106 4 C pz
Vector 38 Occ=0.000000D+00 E= 2.375472D-02
MO Center= 9.6D-01, 4.8D-02, -3.4D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.336894 1 C s 102 -2.031515 4 C px
222 -1.737668 8 Na px 244 -1.451192 9 H s
72 -1.375015 3 C s 130 -1.373515 5 C s
45 1.196547 2 C py 161 -1.171104 6 C py
209 1.118427 8 Na s 254 -1.049033 10 H s
Vector 39 Occ=0.000000D+00 E= 3.067871D-02
MO Center= -8.3D-01, -4.1D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.584896 3 C pz 133 0.584349 5 C pz
46 0.564105 2 C pz 162 -0.564001 6 C pz
42 0.260958 2 C pz 158 -0.261032 6 C pz
71 -0.257402 3 C pz 129 0.257331 5 C pz
73 -0.255638 3 C px 131 0.255539 5 C px
Vector 40 Occ=0.000000D+00 E= 3.524879D-02
MO Center= -2.6D-01, -8.9D-03, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.950022 2 C s 159 -3.932432 6 C s
264 -3.294526 11 H s 274 3.294792 12 H s
254 -3.086599 10 H s 284 3.077516 13 H s
16 -2.676080 1 C py 72 2.505533 3 C s
130 -2.503561 5 C s 44 -2.437365 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671507D-02
MO Center= 1.2D+00, 5.9D-02, -4.6D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.259476 1 C s 244 -3.054002 9 H s
284 -2.171021 13 H s 254 -2.158033 10 H s
159 1.868884 6 C s 43 1.844364 2 C s
222 1.746321 8 Na px 226 -1.729802 8 Na px
45 1.604426 2 C py 161 -1.587183 6 C py
Vector 42 Occ=0.000000D+00 E= 4.771914D-02
MO Center= -3.2D-01, -1.6D-02, 2.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.628198 4 C s 14 8.418941 1 C s
15 6.258567 1 C px 43 -5.574160 2 C s
159 -5.588354 6 C s 264 -5.405623 11 H s
274 -5.399443 12 H s 244 5.230934 9 H s
74 4.250315 3 C py 132 -4.107473 5 C py
Vector 43 Occ=0.000000D+00 E= 5.160091D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.770703 1 C pz 224 0.498584 8 Na pz
104 0.477647 4 C pz 46 -0.396521 2 C pz
162 -0.397453 6 C pz 100 0.357575 4 C pz
15 0.346898 1 C px 133 -0.305270 5 C pz
75 -0.302474 3 C pz 13 0.298214 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865579D-02
MO Center= -6.8D-01, -3.4D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.998942 2 C s 159 -9.987508 6 C s
264 -7.344455 11 H s 274 7.340948 12 H s
131 -6.979659 5 C px 73 6.546002 3 C px
103 -6.417631 4 C py 254 5.535592 10 H s
284 -5.530368 13 H s 44 4.939423 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207848D-02
MO Center= 2.3D+00, 1.2D-01, -9.4D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.486870 1 C s 101 6.252203 4 C s
102 -5.484049 4 C px 244 4.278794 9 H s
15 4.223421 1 C px 72 -4.189895 3 C s
130 -4.192392 5 C s 254 -3.587426 10 H s
284 -3.599228 13 H s 161 -3.510503 6 C py
Vector 46 Occ=0.000000D+00 E= 7.941370D-02
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.812090 8 Na py 43 2.632243 2 C s
159 -2.615767 6 C s 72 -1.798541 3 C s
130 1.785731 5 C s 220 1.667843 8 Na py
73 1.484703 3 C px 227 1.395541 8 Na py
131 -1.376602 5 C px 132 -1.081239 5 C py
Vector 47 Occ=0.000000D+00 E= 8.122185D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.334951 8 Na pz 221 -1.468882 8 Na pz
228 -1.227884 8 Na pz 222 1.024393 8 Na px
219 -0.644651 8 Na px 104 -0.602807 4 C pz
226 -0.538661 8 Na px 191 0.320009 7 O pz
102 -0.263533 4 C px 75 0.191464 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183723D-02
MO Center= 7.3D-02, 2.9D-03, 5.4D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752151 1 C s 254 -5.571086 10 H s
284 -5.572984 13 H s 244 5.350451 9 H s
72 -5.034687 3 C s 130 -5.042910 5 C s
264 4.655835 11 H s 274 4.657230 12 H s
45 4.423842 2 C py 161 -4.422736 6 C py
Vector 49 Occ=0.000000D+00 E= 9.346325D-02
MO Center= 3.5D-01, 1.8D-02, -4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.814390 1 C s 102 -7.281159 4 C px
72 -5.690380 3 C s 130 -5.704956 5 C s
131 3.322944 5 C px 73 3.227231 3 C px
104 3.194741 4 C pz 43 -2.757012 2 C s
159 -2.759956 6 C s 208 2.549867 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665860D-02
MO Center= -1.2D+00, -5.8D-02, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.786115 1 C pz 133 0.475233 5 C pz
75 0.471768 3 C pz 224 -0.443197 8 Na pz
15 0.316379 1 C px 221 0.294544 8 Na pz
104 -0.220166 4 C pz 73 0.217927 3 C px
131 0.208099 5 C px 42 -0.204419 2 C pz
Vector 51 Occ=0.000000D+00 E= 1.052335D-01
MO Center= 3.2D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.908771 1 C s 101 13.607388 4 C s
43 -7.228592 2 C s 159 -7.220681 6 C s
102 -6.913515 4 C px 72 -5.806285 3 C s
130 -5.793357 5 C s 209 3.968358 8 Na s
15 3.660737 1 C px 161 -3.225583 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111201D-01
MO Center= -3.7D-01, -1.9D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.822933 3 C pz 133 -0.821843 5 C pz
46 0.445785 2 C pz 162 -0.446369 6 C pz
73 0.368443 3 C px 131 -0.367296 5 C px
239 0.309860 8 Na dyz 71 -0.247707 3 C pz
129 0.247640 5 C pz 44 0.203550 2 C px
Vector 53 Occ=0.000000D+00 E= 1.217186D-01
MO Center= 1.1D-01, 5.6D-03, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.157114 2 C pz 162 1.156861 6 C pz
75 -0.990484 3 C pz 133 -0.991837 5 C pz
224 0.593274 8 Na pz 104 -0.549507 4 C pz
191 0.550173 7 O pz 160 0.510289 6 C px
44 0.506524 2 C px 237 0.479670 8 Na dxz
Vector 54 Occ=0.000000D+00 E= 1.306160D-01
MO Center= -7.8D-01, -4.0D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -3.444228 6 C px 44 3.425900 2 C px
103 -3.071385 4 C py 72 -2.793522 3 C s
130 2.801513 5 C s 43 2.219360 2 C s
159 -2.187108 6 C s 254 1.549691 10 H s
284 -1.541071 13 H s 46 -1.508556 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.363993D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.866257 4 C s 43 -19.695056 2 C s
159 -19.710984 6 C s 15 8.148341 1 C px
132 -7.573971 5 C py 244 7.214335 9 H s
14 7.174167 1 C s 74 6.971309 3 C py
73 -6.480964 3 C px 131 -5.715695 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464742D-01
MO Center= -4.0D-01, -4.9D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.714259 1 C s 101 29.044417 4 C s
72 -19.759756 3 C s 130 -19.606814 5 C s
102 -13.480886 4 C px 43 -13.036302 2 C s
159 -13.048149 6 C s 15 12.702547 1 C px
45 10.906470 2 C py 161 -10.886786 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469705D-01
MO Center= 5.0D-01, 2.6D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.661853 2 C pz 162 -1.659457 6 C pz
75 -1.325628 3 C pz 133 1.306808 5 C pz
239 -0.897845 8 Na dyz 44 0.769513 2 C px
160 -0.760144 6 C px 131 0.542287 5 C px
73 -0.523985 3 C px 236 -0.393454 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479679D-01
MO Center= -1.4D+00, -2.8D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.916816 1 C py 44 8.857689 2 C px
160 -8.484636 6 C px 130 8.341166 5 C s
72 -8.137116 3 C s 254 7.234722 10 H s
284 -7.123551 13 H s 159 4.767762 6 C s
43 -4.671677 2 C s 132 -4.645098 5 C py
Vector 59 Occ=0.000000D+00 E= 1.486066D-01
MO Center= -2.1D+00, -1.2D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.859630 1 C px 244 7.924359 9 H s
159 -6.015086 6 C s 43 -5.944695 2 C s
101 5.069303 4 C s 130 -4.741734 5 C s
72 -4.658767 3 C s 14 4.580992 1 C s
17 -3.883006 1 C pz 74 3.824061 3 C py
Vector 60 Occ=0.000000D+00 E= 1.575352D-01
MO Center= -3.3D-01, -1.5D-02, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.161193 2 C s 159 -46.144466 6 C s
131 -25.278464 5 C px 73 24.990478 3 C px
103 -21.357208 4 C py 72 -19.002442 3 C s
130 19.024589 5 C s 44 16.691953 2 C px
160 -16.257808 6 C px 75 -11.032107 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.602215D-01
MO Center= 2.4D-01, 1.1D-02, -1.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.822995 1 C s 15 9.580066 1 C px
101 8.420223 4 C s 264 -7.294302 11 H s
274 -7.297551 12 H s 131 6.751337 5 C px
73 6.269065 3 C px 244 5.778008 9 H s
102 -5.148190 4 C px 74 4.687367 3 C py
Vector 62 Occ=0.000000D+00 E= 1.602911D-01
MO Center= -7.4D-01, -3.7D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.852565 4 C pz 17 2.231729 1 C pz
15 1.727885 1 C px 75 -1.569219 3 C pz
133 -1.551869 5 C pz 46 -1.144622 2 C pz
162 -1.128817 6 C pz 102 0.856968 4 C px
14 0.846151 1 C s 160 -0.623480 6 C px
Vector 63 Occ=0.000000D+00 E= 1.686354D-01
MO Center= -6.9D-01, -3.5D-02, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.169891 3 C py 43 3.118430 2 C s
159 -3.096476 6 C s 132 -2.986749 5 C py
103 2.764985 4 C py 68 -2.046320 3 C s
126 2.045065 5 C s 131 1.969498 5 C px
73 -1.638162 3 C px 39 -1.528281 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702943D-01
MO Center= -5.5D-01, -3.0D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.968231 4 C pz 75 -4.826154 3 C pz
133 -4.831184 5 C pz 46 4.218785 2 C pz
162 4.223706 6 C pz 17 -4.169248 1 C pz
102 2.618662 4 C px 73 -2.124417 3 C px
131 -2.127121 5 C px 15 -1.842900 1 C px
Vector 65 Occ=0.000000D+00 E= 1.836917D-01
MO Center= -5.5D-01, -3.8D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.227570 3 C py 132 9.862970 5 C py
161 -9.517930 6 C py 45 -9.133054 2 C py
103 -8.328099 4 C py 264 -7.293096 11 H s
274 7.316488 12 H s 284 -5.118773 13 H s
43 5.065353 2 C s 254 5.089629 10 H s
Vector 66 Occ=0.000000D+00 E= 1.871160D-01
MO Center= -3.3D-01, -7.2D-03, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.568861 1 C s 101 -15.011362 4 C s
72 -11.330883 3 C s 130 -11.327294 5 C s
45 9.379243 2 C py 161 -8.643657 6 C py
132 8.070140 5 C py 43 7.941171 2 C s
159 7.887774 6 C s 74 -7.641357 3 C py
Vector 67 Occ=0.000000D+00 E= 1.923678D-01
MO Center= 1.5D+00, 7.6D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.809891 3 C pz 133 -1.802686 5 C pz
46 -1.597287 2 C pz 162 1.593174 6 C pz
239 -1.299243 8 Na dyz 73 0.793702 3 C px
131 -0.789635 5 C px 44 -0.703139 2 C px
160 0.700040 6 C px 236 -0.568163 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962534D-01
MO Center= -1.7D+00, -8.7D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.008792 4 C s 14 -14.531226 1 C s
44 -11.553988 2 C px 160 -11.237484 6 C px
15 8.869323 1 C px 244 8.186657 9 H s
43 -8.109913 2 C s 159 -8.058269 6 C s
254 -8.056857 10 H s 284 -8.060748 13 H s
Vector 69 Occ=0.000000D+00 E= 2.196207D-01
MO Center= -1.7D-01, -7.7D-03, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.274544 1 C s 72 -29.784392 3 C s
130 -29.756543 5 C s 45 12.299075 2 C py
161 -11.291841 6 C py 160 10.766180 6 C px
15 10.087153 1 C px 44 9.530521 2 C px
73 7.932897 3 C px 131 7.528631 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264289D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.637533 2 C s 159 -74.699597 6 C s
16 -32.513790 1 C py 103 -23.041523 4 C py
45 -15.520854 2 C py 161 -14.556753 6 C py
72 12.677609 3 C s 130 -12.594791 5 C s
131 -12.104131 5 C px 73 11.969383 3 C px
Vector 71 Occ=0.000000D+00 E= 2.321140D-01
MO Center= -4.8D-01, -2.4D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.636396 1 C pz 46 -3.599603 2 C pz
162 -3.597291 6 C pz 75 2.893318 3 C pz
133 2.889144 5 C pz 104 -1.885460 4 C pz
15 1.648330 1 C px 44 -1.562895 2 C px
160 -1.561518 6 C px 131 1.285402 5 C px
Vector 72 Occ=0.000000D+00 E= 2.414311D-01
MO Center= -7.2D-01, -3.8D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.281820 3 C s 130 -64.534263 5 C s
16 -48.594962 1 C py 160 45.717448 6 C px
44 -44.018852 2 C px 73 -36.509080 3 C px
131 35.656055 5 C px 43 -29.050069 2 C s
159 28.939019 6 C s 103 27.081368 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431747D-01
MO Center= 1.7D+00, 8.4D-02, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.583513 1 C s 101 43.864073 4 C s
72 -33.904473 3 C s 130 -33.428793 5 C s
159 -26.546436 6 C s 43 -26.271035 2 C s
102 -22.703538 4 C px 15 12.690669 1 C px
45 12.389184 2 C py 161 -11.914245 6 C py
Vector 74 Occ=0.000000D+00 E= 2.532942D-01
MO Center= 7.3D-01, 3.8D-02, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 88.515035 4 C s 43 -43.943306 2 C s
159 -43.773647 6 C s 73 -20.004150 3 C px
131 -18.223472 5 C px 132 -16.645842 5 C py
160 -15.685627 6 C px 44 -15.233926 2 C px
74 14.786035 3 C py 133 8.310861 5 C pz
Vector 75 Occ=0.000000D+00 E= 2.550093D-01
MO Center= 1.8D+00, 8.9D-02, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 4.821380 4 C pz 75 -3.438214 3 C pz
133 -3.444982 5 C pz 101 -2.701765 4 C s
102 2.382821 4 C px 46 1.693265 2 C pz
162 1.694631 6 C pz 17 -1.551684 1 C pz
159 1.385275 6 C s 43 1.375413 2 C s
Vector 76 Occ=0.000000D+00 E= 2.621865D-01
MO Center= -2.3D-01, -1.1D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.994632 1 C s 102 -4.966281 4 C px
264 -4.168590 11 H s 274 -4.161854 12 H s
101 3.158059 4 C s 74 3.021580 3 C py
131 2.983491 5 C px 244 -2.946429 9 H s
132 -2.739134 5 C py 73 2.716344 3 C px
Vector 77 Occ=0.000000D+00 E= 2.877944D-01
MO Center= 1.9D+00, 9.6D-02, -7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.018701 1 C s 101 29.741358 4 C s
130 -24.927274 5 C s 72 -24.757305 3 C s
102 -22.337144 4 C px 43 -16.185767 2 C s
159 -16.223881 6 C s 15 13.989280 1 C px
131 12.690531 5 C px 73 11.924909 3 C px
Vector 78 Occ=0.000000D+00 E= 3.037017D-01
MO Center= -4.3D-01, -2.1D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.988626 1 C py 72 -39.546364 3 C s
130 39.514419 5 C s 160 -29.901527 6 C px
44 28.487289 2 C px 43 -23.631781 2 C s
159 23.587573 6 C s 45 14.939897 2 C py
132 -13.217809 5 C py 46 -12.858269 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132579D-01
MO Center= -1.4D+00, -7.1D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.896012 1 C s 101 -30.702292 4 C s
130 -20.698396 5 C s 72 -20.533861 3 C s
43 17.092197 2 C s 159 17.120541 6 C s
45 15.000835 2 C py 73 14.532323 3 C px
160 14.172003 6 C px 161 -13.684351 6 C py
Vector 80 Occ=0.000000D+00 E= 3.185150D-01
MO Center= 1.8D+00, 9.2D-02, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.593981 3 C s 130 -54.532897 5 C s
16 -39.526271 1 C py 160 36.633764 6 C px
44 -34.792942 2 C px 73 -31.574914 3 C px
131 30.326924 5 C px 45 -20.145590 2 C py
43 -18.090279 2 C s 159 17.969398 6 C s
Vector 81 Occ=0.000000D+00 E= 3.246127D-01
MO Center= -1.6D+00, -8.4D-02, 7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.285298 4 C s 159 -17.453153 6 C s
43 -17.325698 2 C s 15 15.315261 1 C px
14 14.192242 1 C s 244 10.275215 9 H s
72 -8.286732 3 C s 130 -8.167516 5 C s
97 -7.846595 4 C s 44 -7.679024 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279718D-01
MO Center= -1.5D-01, -2.1D-03, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.535215 4 C s 132 -12.028203 5 C py
74 11.687217 3 C py 159 -11.221105 6 C s
43 -11.004108 2 C s 45 -9.000472 2 C py
161 8.763312 6 C py 264 -7.127398 11 H s
274 -7.095154 12 H s 130 7.029582 5 C s
Vector 83 Occ=0.000000D+00 E= 3.313823D-01
MO Center= -7.6D-01, -4.0D-02, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.345307 2 C s 159 -14.271631 6 C s
44 11.641486 2 C px 161 -11.535649 6 C py
160 -10.468551 6 C px 45 -10.384205 2 C py
103 -10.090940 4 C py 254 8.955591 10 H s
284 -8.969834 13 H s 131 -7.043827 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413555D-01
MO Center= 2.1D+00, 1.1D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.245281 7 O pz 221 -2.017744 8 Na pz
189 1.457039 7 O px 237 1.256081 8 Na dxz
224 1.158772 8 Na pz 104 -1.012561 4 C pz
219 -0.881382 8 Na px 100 -0.749878 4 C pz
240 -0.686195 8 Na dzz 235 0.679638 8 Na dxx
Vector 85 Occ=0.000000D+00 E= 3.435202D-01
MO Center= 3.5D-01, 1.4D-02, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.999578 2 C s 159 -45.902126 6 C s
72 -31.825751 3 C s 130 31.809239 5 C s
131 -30.353003 5 C px 73 30.168571 3 C px
103 -27.459021 4 C py 44 24.735654 2 C px
160 -24.661726 6 C px 16 16.781805 1 C py
Vector 86 Occ=0.000000D+00 E= 3.586003D-01
MO Center= 2.3D+00, 1.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.394855 1 C s 72 -15.965640 3 C s
130 -15.881375 5 C s 101 12.213045 4 C s
15 7.359718 1 C px 45 7.391697 2 C py
73 7.148178 3 C px 131 7.161007 5 C px
97 6.933972 4 C s 161 -6.944743 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732823D-01
MO Center= -6.4D-01, -3.4D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.589471 1 C s 101 28.070119 4 C s
72 -24.695716 3 C s 130 -24.646306 5 C s
15 22.495101 1 C px 43 -12.680209 2 C s
159 -12.721125 6 C s 45 12.426816 2 C py
161 -12.436040 6 C py 244 10.957537 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859779D-01
MO Center= -9.2D-01, -4.6D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.132332 2 C s 159 -22.106930 6 C s
103 -16.935559 4 C py 131 -16.829798 5 C px
73 15.825054 3 C px 72 -11.846620 3 C s
130 11.875883 5 C s 44 10.522421 2 C px
74 10.498233 3 C py 160 -9.996678 6 C px
Vector 89 Occ=0.000000D+00 E= 4.129149D-01
MO Center= 4.8D-01, 2.5D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.492110 4 C s 14 12.571154 1 C s
188 -5.813311 7 O s 161 -5.245201 6 C py
45 5.161379 2 C py 72 -4.085630 3 C s
130 -4.063696 5 C s 254 -3.723784 10 H s
284 -3.698643 13 H s 10 3.513273 1 C s
Vector 90 Occ=0.000000D+00 E= 4.167439D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.235402 8 Na pz 191 -1.065908 7 O pz
221 -0.759163 8 Na pz 224 0.673632 8 Na pz
104 0.634137 4 C pz 216 0.543381 8 Na px
237 -0.469773 8 Na dxz 189 -0.393556 7 O px
219 -0.379060 8 Na px 228 -0.317496 8 Na pz
Vector 91 Occ=0.000000D+00 E= 4.193092D-01
MO Center= -3.5D-01, -1.8D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.542039 2 C s 159 -10.553077 6 C s
161 -8.185897 6 C py 45 -8.025802 2 C py
68 -4.638165 3 C s 126 4.627080 5 C s
103 -4.369423 4 C py 284 -4.266847 13 H s
254 4.243854 10 H s 39 -2.904795 2 C s
Vector 92 Occ=0.000000D+00 E= 4.359952D-01
MO Center= 2.3D-01, 1.2D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.475875 4 C s 14 18.776617 1 C s
43 -16.262645 2 C s 159 -16.228785 6 C s
102 -10.152664 4 C px 188 -8.942932 7 O s
130 -7.466367 5 C s 72 -7.358300 3 C s
189 6.567472 7 O px 208 -6.392464 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476393D-01
MO Center= -2.4D-01, -1.2D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.392579 1 C s 101 20.899238 4 C s
102 -9.956956 4 C px 15 8.992758 1 C px
159 -8.972801 6 C s 43 -8.924751 2 C s
72 -8.316184 3 C s 130 -8.215259 5 C s
161 -6.821413 6 C py 45 6.452150 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536502D-01
MO Center= 1.8D+00, 9.1D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.412891 3 C s 130 -28.399758 5 C s
16 -20.071399 1 C py 160 18.625208 6 C px
73 -18.032929 3 C px 44 -17.572125 2 C px
131 17.476539 5 C px 43 -12.284740 2 C s
159 12.280690 6 C s 45 -11.094321 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748797D-01
MO Center= 4.1D-02, 1.9D-03, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.000012 4 C s 14 25.752877 1 C s
102 -17.871462 4 C px 43 -14.836628 2 C s
159 -14.843584 6 C s 72 -9.824690 3 C s
130 -9.789861 5 C s 104 7.831037 4 C pz
161 -5.896494 6 C py 15 5.560670 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877453D-01
MO Center= -6.6D-01, -3.3D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.299358 3 C s 130 -12.289689 5 C s
16 -9.346558 1 C py 160 6.966591 6 C px
44 -6.430550 2 C px 43 6.391687 2 C s
159 -6.389594 6 C s 45 -5.505818 2 C py
39 -5.117464 2 C s 155 5.114865 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124450D-01
MO Center= -1.1D+00, -5.3D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.576468 1 C s 97 8.891292 4 C s
188 -6.180926 7 O s 72 -5.472039 3 C s
130 -5.466291 5 C s 10 -5.074425 1 C s
243 -4.007353 9 H s 244 -3.885000 9 H s
68 3.128412 3 C s 126 3.130436 5 C s
center of mass
--------------
x = 0.59990678 y = 0.03045898 z = -0.09669119
moments of inertia (a.u.)
------------------
617.635505956206 -62.740636409477 686.634818192112
-62.740636409477 1866.475909722952 35.992971247660
686.634818192112 35.992971247660 1881.134922697001
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.825673 -10.781684 -10.781684 25.389041
1 0 1 0 0.194311 -0.548628 -0.548628 1.291567
1 0 0 1 -1.682708 -0.268412 -0.268412 -1.145884
2 2 0 0 -5.499499 -409.864096 -409.864096 814.228693
2 1 1 0 1.441066 -14.919494 -14.919494 31.280054
2 1 0 1 -13.442418 169.757286 169.757286 -352.956990
2 0 2 0 -33.934864 -112.224169 -112.224169 190.513475
2 0 1 1 -0.696639 8.960041 8.960041 -18.616722
2 0 0 2 -31.915556 -93.348800 -93.348800 154.782044
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074775 -0.205117 1.954431 0.000032 -0.000027 -0.000024
2 C -2.960502 2.117148 1.404693 0.000017 -0.000025 -0.000004
3 C -0.561513 2.248720 0.352113 -0.000089 0.000062 0.000017
4 C 0.841118 0.041825 -0.201052 0.000022 -0.000095 0.000051
5 C -0.324650 -2.293834 0.371076 0.000028 0.000048 -0.000045
6 C -2.724998 -2.403321 1.423607 -0.000034 0.000052 0.000024
7 O 3.108685 0.156286 -1.195329 0.000038 0.000023 -0.000021
8 Na 6.529744 0.330723 -2.701848 -0.000002 0.000001 -0.000001
9 H -5.944003 -0.298937 2.774028 0.000001 0.000007 -0.000009
10 H -3.976455 3.849763 1.802558 -0.000008 -0.000008 0.000020
11 H 0.290088 4.061577 -0.069638 0.000018 -0.000017 -0.000022
12 H 0.709911 -4.012629 -0.035080 -0.000031 -0.000016 0.000008
13 H -3.555250 -4.228977 1.836001 0.000008 -0.000004 0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.14 | 164.88 |
----------------------------------------
| WALL | 0.15 | 165.22 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 37 -469.30322903 -3.7D-07 0.00005 0.00001 0.00210 0.00800 34929.6
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39373 -0.00003
2 Stretch 1 6 1.39363 -0.00004
3 Stretch 1 9 1.08120 -0.00000
4 Stretch 2 3 1.38806 -0.00002
5 Stretch 2 10 1.08351 0.00000
6 Stretch 3 4 1.41437 0.00005
7 Stretch 3 11 1.08314 -0.00000
8 Stretch 4 5 1.41417 -0.00004
9 Stretch 4 7 1.31163 0.00003
10 Stretch 4 8 3.29189 0.00001
11 Stretch 5 6 1.38817 0.00001
12 Stretch 5 12 1.08314 -0.00000
13 Stretch 6 13 1.08351 0.00000
14 Stretch 7 8 1.98026 -0.00002
15 Bend 1 2 3 120.99201 0.00000
16 Bend 1 2 10 119.71155 -0.00001
17 Bend 1 6 5 120.99797 0.00002
18 Bend 1 6 13 119.72334 -0.00000
19 Bend 2 1 6 118.49330 0.00001
20 Bend 2 1 9 120.74845 -0.00001
21 Bend 2 3 4 121.43897 -0.00001
22 Bend 2 3 11 120.50591 0.00002
23 Bend 3 2 10 119.29644 0.00001
24 Bend 3 4 5 116.64238 -0.00002
25 Bend 3 4 7 121.66756 0.00000
26 Bend 3 4 8 121.65120 0.00000
27 Bend 4 3 11 118.05512 -0.00001
28 Bend 4 5 6 121.43536 -0.00000
29 Bend 4 5 12 118.09624 0.00002
30 Bend 4 7 8 179.90602 0.00000
31 Bend 4 8 7 0.03744 -0.00000
32 Bend 5 4 7 121.69005 0.00002
33 Bend 5 4 8 121.70637 0.00002
34 Bend 5 6 13 119.27869 -0.00001
35 Bend 6 1 9 120.75825 -0.00000
36 Bend 6 5 12 120.46839 -0.00002
37 Bend 7 4 8 0.05653 -0.00000
38 Torsion 1 2 3 4 -0.01852 -0.00000
39 Torsion 1 2 3 11 179.98269 -0.00000
40 Torsion 1 6 5 4 0.01624 0.00000
41 Torsion 1 6 5 12 -179.99367 0.00000
42 Torsion 2 1 6 5 -0.00493 -0.00000
43 Torsion 2 1 6 13 179.99377 -0.00000
44 Torsion 2 3 4 5 0.02831 0.00001
45 Torsion 2 3 4 7 -179.99077 0.00000
46 Torsion 2 3 4 8 179.94566 0.00000
47 Torsion 3 2 1 6 0.00605 0.00000
48 Torsion 3 2 1 9 -179.99070 0.00000
49 Torsion 3 4 5 6 -0.02718 -0.00001
50 Torsion 3 4 5 12 179.98250 -0.00000
51 Torsion 3 4 7 8 -73.19040 0.00000
52 Torsion 3 4 8 7 106.84297 0.00000
53 Torsion 4 3 2 10 179.97494 -0.00000
54 Torsion 4 5 6 13 -179.98247 0.00000
55 Torsion 5 4 3 11 -179.97287 0.00001
56 Torsion 5 4 7 8 106.78956 -0.00000
57 Torsion 5 4 8 7 -73.24387 -0.00000
58 Torsion 5 6 1 9 179.99182 -0.00000
59 Torsion 6 1 2 10 -179.98737 0.00000
60 Torsion 6 5 4 7 179.99190 0.00000
61 Torsion 6 5 4 8 -179.94448 -0.00000
62 Torsion 7 4 3 11 0.00805 -0.00000
63 Torsion 7 4 5 12 0.00158 0.00000
64 Torsion 8 4 3 11 -0.05552 0.00000
65 Torsion 8 4 5 12 0.06520 0.00000
66 Torsion 9 1 2 10 0.01588 0.00000
67 Torsion 9 1 6 13 -0.00948 -0.00000
68 Torsion 10 2 3 11 -0.02386 -0.00000
69 Torsion 12 5 6 13 0.00762 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70063E-07
Largest S eigenvalue : 6.29496E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.29D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 34846.7
Time prior to 1st pass: 34846.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032290304 -8.04D+02 1.71D-05 5.47D-07 34910.7
d= 0,ls=0.0,diis 2 -469.3032291055 -7.51D-08 8.31D-07 1.17D-08 34974.8
Total DFT energy = -469.303229105493
One electron energy = -1310.638938314095
Coulomb energy = 564.010339770286
Exchange-Corr. energy = -57.624913693070
Nuclear repulsion energy = 334.950283131386
Numeric. integr. density = 60.000005566145
Total iterative time = 128.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246552D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658519 8 Na s 207 0.455467 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183438D+00
MO Center= 3.5D+00, 1.7D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.581203 8 Na pz 212 0.433766 8 Na pz
213 0.254592 8 Na px 210 0.190007 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183324D+00
MO Center= 3.5D+00, 1.7D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633685 8 Na py 211 0.473085 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181504D+00
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.576058 8 Na px 210 0.431621 8 Na px
215 -0.253121 8 Na pz 212 -0.189656 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371684D-01
MO Center= 1.3D+00, 6.4D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474396 7 O s 184 0.372691 7 O s
93 0.200384 4 C s 176 -0.163852 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960276D-01
MO Center= -1.0D+00, -5.3D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234849 2 C s 151 0.234853 6 C s
6 0.232845 1 C s 64 0.180129 3 C s
122 0.180131 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995483D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254554 2 C s 151 -0.254506 6 C s
64 0.246883 3 C s 122 -0.246921 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740783D-01
MO Center= -8.4D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289474 1 C s 93 -0.227342 4 C s
64 -0.191444 3 C s 122 -0.191419 5 C s
180 0.164229 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606771D-01
MO Center= -7.7D-01, -3.9D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207233 2 C s 151 -0.207236 6 C s
64 -0.203410 3 C s 122 0.203364 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402598D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240738 4 C s 6 0.218760 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664569D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146530 1 C px 242 -0.133360 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162478D-01
MO Center= -3.0D-01, -1.6D-02, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171713 7 O px 93 0.159628 4 C s
Vector 21 Occ=2.000000D+00 E=-4.143138D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185435 4 C py 8 0.168910 1 C py
152 0.154604 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797585D-01
MO Center= -1.2D-01, -6.1D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205009 7 O px 94 0.186955 4 C px
185 -0.185245 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753219D-01
MO Center= -9.1D-01, -4.6D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153539 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456765D-01
MO Center= 1.6D-01, 8.0D-03, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.197512 4 C pz 183 0.185118 7 O pz
187 0.170722 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184292D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167009 1 C px 152 -0.152114 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070841D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181201 1 C py 37 -0.154106 2 C py
153 -0.150326 6 C py
Vector 27 Occ=2.000000D+00 E=-2.784998D-01
MO Center= -4.0D-01, -2.0D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225171 7 O pz 187 0.217015 7 O pz
9 -0.173372 1 C pz 179 0.155965 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.142007D-01
MO Center= 1.3D+00, 6.3D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386775 7 O py 182 0.375371 7 O py
99 -0.272020 4 C py 178 0.263293 7 O py
190 0.157872 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104490D-01
MO Center= -8.8D-01, -4.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185228 2 C pz 154 -0.185223 6 C pz
67 0.181490 3 C pz 125 -0.181477 5 C pz
42 0.155693 2 C pz 158 -0.155700 6 C pz
71 0.152885 3 C pz 129 -0.152884 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598883D-01
MO Center= -1.7D-01, -8.5D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226471 7 O pz 183 0.218213 7 O pz
9 0.185904 1 C pz 13 0.179714 1 C pz
179 0.151589 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.662462D-02
MO Center= 4.3D+00, 2.2D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092317 8 Na s 209 0.381635 8 Na s
207 -0.208754 8 Na s 97 -0.175591 4 C s
189 -0.175033 7 O px
Vector 32 Occ=0.000000D+00 E=-8.889853D-03
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.256232 2 C s 159 -1.255018 6 C s
264 -0.837428 11 H s 274 0.837447 12 H s
74 0.780375 3 C py 132 0.757802 5 C py
72 0.735713 3 C s 130 -0.736337 5 C s
16 -0.696232 1 C py 45 -0.697442 2 C py
Vector 33 Occ=0.000000D+00 E=-8.244032D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.388390 8 Na pz 221 0.348663 8 Na pz
228 0.318920 8 Na pz 104 -0.302866 4 C pz
222 0.170215 8 Na px 219 0.152429 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.094197D-03
MO Center= 7.1D+00, 3.6D-01, -3.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.017390 1 C s 102 -1.233808 4 C px
101 1.018819 4 C s 209 0.987168 8 Na s
225 -0.963385 8 Na s 226 -0.826690 8 Na px
72 -0.798232 3 C s 130 -0.799354 5 C s
208 0.647248 8 Na s 161 -0.639234 6 C py
Vector 35 Occ=0.000000D+00 E= 6.299937D-03
MO Center= 6.6D-01, 3.3D-02, -2.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.900680 1 C s 225 1.130205 8 Na s
102 -1.110270 4 C px 101 1.066347 4 C s
72 -1.030266 3 C s 130 -1.029736 5 C s
43 -0.903318 2 C s 159 -0.903595 6 C s
15 0.741235 1 C px 226 -0.545483 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828626D-02
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.677302 8 Na py 72 -1.448934 3 C s
130 1.449408 5 C s 223 -1.435270 8 Na py
43 1.089410 2 C s 159 -1.090791 6 C s
73 1.062977 3 C px 131 -1.022447 5 C px
160 -0.920749 6 C px 44 0.886383 2 C px
Vector 37 Occ=0.000000D+00 E= 1.917375D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.551842 8 Na pz 224 -1.210943 8 Na pz
226 0.680640 8 Na px 222 -0.531845 8 Na px
104 0.266062 4 C pz
Vector 38 Occ=0.000000D+00 E= 2.375479D-02
MO Center= 9.6D-01, 4.8D-02, -3.4D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.337102 1 C s 102 -2.031532 4 C px
222 -1.738140 8 Na px 244 -1.451169 9 H s
72 -1.374596 3 C s 130 -1.373860 5 C s
45 1.196982 2 C py 161 -1.170799 6 C py
209 1.118456 8 Na s 254 -1.049391 10 H s
Vector 39 Occ=0.000000D+00 E= 3.067656D-02
MO Center= -8.3D-01, -4.1D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.584568 3 C pz 133 0.584291 5 C pz
46 0.564213 2 C pz 162 -0.564108 6 C pz
42 0.260991 2 C pz 158 -0.261008 6 C pz
71 -0.257382 3 C pz 129 0.257351 5 C pz
73 -0.256019 3 C px 131 0.255988 5 C px
Vector 40 Occ=0.000000D+00 E= 3.524829D-02
MO Center= -2.6D-01, -1.1D-02, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.945725 2 C s 159 -3.936576 6 C s
264 -3.294550 11 H s 274 3.294582 12 H s
254 -3.084534 10 H s 284 3.079681 13 H s
16 -2.675480 1 C py 72 2.503445 3 C s
130 -2.502538 5 C s 44 -2.437485 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671439D-02
MO Center= 1.2D+00, 6.1D-02, -4.6D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.261276 1 C s 244 -3.053714 9 H s
254 -2.161217 10 H s 284 -2.168221 13 H s
159 1.862528 6 C s 43 1.849368 2 C s
222 1.746581 8 Na px 226 -1.730160 8 Na px
45 1.606134 2 C py 161 -1.586045 6 C py
Vector 42 Occ=0.000000D+00 E= 4.771725D-02
MO Center= -3.2D-01, -1.6D-02, 2.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.626653 4 C s 14 8.419601 1 C s
15 6.257909 1 C px 43 -5.576824 2 C s
159 -5.585370 6 C s 264 -5.404149 11 H s
274 -5.400877 12 H s 244 5.231010 9 H s
74 4.247472 3 C py 132 -4.109691 5 C py
Vector 43 Occ=0.000000D+00 E= 5.159883D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.772232 1 C pz 224 0.499130 8 Na pz
104 0.474538 4 C pz 46 -0.396515 2 C pz
162 -0.397591 6 C pz 100 0.357386 4 C pz
15 0.343480 1 C px 133 -0.303703 5 C pz
75 -0.301778 3 C pz 13 0.298237 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865545D-02
MO Center= -6.8D-01, -3.4D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.998570 2 C s 159 -9.991305 6 C s
264 -7.344152 11 H s 274 7.342297 12 H s
131 -6.979870 5 C px 73 6.543871 3 C px
103 -6.417170 4 C py 254 5.534685 10 H s
284 -5.531414 13 H s 44 4.937123 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207716D-02
MO Center= 2.3D+00, 1.2D-01, -9.4D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.487697 1 C s 101 6.252526 4 C s
102 -5.483899 4 C px 244 4.278775 9 H s
15 4.223346 1 C px 72 -4.190331 3 C s
130 -4.191674 5 C s 254 -3.590149 10 H s
284 -3.596850 13 H s 161 -3.506613 6 C py
Vector 46 Occ=0.000000D+00 E= 7.941290D-02
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.812103 8 Na py 43 2.627383 2 C s
159 -2.619064 6 C s 72 -1.795131 3 C s
130 1.788136 5 C s 220 1.667754 8 Na py
73 1.483496 3 C px 227 1.395542 8 Na py
131 -1.376296 5 C px 132 -1.085123 5 C py
Vector 47 Occ=0.000000D+00 E= 8.122344D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.335216 8 Na pz 221 -1.470073 8 Na pz
228 -1.228064 8 Na pz 222 1.023888 8 Na px
219 -0.641885 8 Na px 104 -0.603032 4 C pz
226 -0.538397 8 Na px 191 0.320353 7 O pz
102 -0.262992 4 C px 75 0.190434 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183623D-02
MO Center= 7.5D-02, 3.3D-03, 5.7D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.753961 1 C s 254 -5.571248 10 H s
284 -5.572253 13 H s 244 5.349751 9 H s
72 -5.037455 3 C s 130 -5.041628 5 C s
264 4.656317 11 H s 274 4.657166 12 H s
45 4.424853 2 C py 161 -4.422220 6 C py
Vector 49 Occ=0.000000D+00 E= 9.346321D-02
MO Center= 3.4D-01, 1.7D-02, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.812976 1 C s 102 -7.280947 4 C px
72 -5.692375 3 C s 130 -5.700579 5 C s
131 3.320456 5 C px 73 3.230897 3 C px
104 3.195229 4 C pz 43 -2.757907 2 C s
159 -2.759646 6 C s 208 2.549919 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665830D-02
MO Center= -1.2D+00, -5.9D-02, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.777480 1 C pz 133 0.476645 5 C pz
75 0.473333 3 C pz 224 -0.441635 8 Na pz
15 0.336046 1 C px 221 0.292189 8 Na pz
104 -0.215736 4 C pz 73 0.213907 3 C px
131 0.205964 5 C px 42 -0.204476 2 C pz
Vector 51 Occ=0.000000D+00 E= 1.052336D-01
MO Center= 3.2D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.910631 1 C s 101 13.607467 4 C s
43 -7.227697 2 C s 159 -7.223377 6 C s
102 -6.912801 4 C px 72 -5.802508 3 C s
130 -5.797301 5 C s 209 3.968373 8 Na s
15 3.660250 1 C px 161 -3.224296 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111198D-01
MO Center= -3.7D-01, -1.9D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.825658 3 C pz 133 -0.824943 5 C pz
46 0.448579 2 C pz 162 -0.449012 6 C pz
73 0.361512 3 C px 131 -0.360904 5 C px
239 0.309879 8 Na dyz 71 -0.247708 3 C pz
129 0.247669 5 C pz 44 0.197441 2 C px
Vector 53 Occ=0.000000D+00 E= 1.217174D-01
MO Center= 1.1D-01, 5.5D-03, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.157773 2 C pz 162 1.157860 6 C pz
75 -0.987677 3 C pz 133 -0.988281 5 C pz
224 0.593370 8 Na pz 104 -0.556008 4 C pz
191 0.550095 7 O pz 44 0.505625 2 C px
160 0.507551 6 C px 237 0.480250 8 Na dxz
Vector 54 Occ=0.000000D+00 E= 1.306152D-01
MO Center= -7.8D-01, -4.0D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -3.447247 6 C px 44 3.425233 2 C px
103 -3.074187 4 C py 72 -2.797124 3 C s
130 2.800938 5 C s 43 2.217665 2 C s
159 -2.200344 6 C s 254 1.548392 10 H s
284 -1.543875 13 H s 46 -1.508854 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.363988D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.866654 4 C s 43 -19.700307 2 C s
159 -19.707989 6 C s 15 8.148094 1 C px
132 -7.576948 5 C py 244 7.214519 9 H s
14 7.178497 1 C s 74 6.967830 3 C py
73 -6.478315 3 C px 131 -5.716442 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464739D-01
MO Center= -4.0D-01, -3.5D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.717419 1 C s 101 29.039568 4 C s
72 -19.719319 3 C s 130 -19.643787 5 C s
102 -13.480490 4 C px 43 -13.038424 2 C s
159 -13.042895 6 C s 15 12.702812 1 C px
45 10.926767 2 C py 161 -10.867955 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469699D-01
MO Center= 5.0D-01, 2.6D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.676232 2 C pz 162 -1.675284 6 C pz
75 -1.309126 3 C pz 133 1.297085 5 C pz
239 -0.898221 8 Na dyz 44 0.733459 2 C px
160 -0.728120 6 C px 131 0.569996 5 C px
73 -0.555910 3 C px 236 -0.392565 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479678D-01
MO Center= -1.4D+00, -4.8D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.914343 1 C py 44 8.859351 2 C px
160 -8.476721 6 C px 130 8.285584 5 C s
72 -8.180860 3 C s 254 7.209007 10 H s
284 -7.149613 13 H s 159 4.743508 6 C s
43 -4.695150 2 C s 132 -4.649024 5 C py
Vector 59 Occ=0.000000D+00 E= 1.486076D-01
MO Center= -2.1D+00, -1.1D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.860249 1 C px 244 7.926182 9 H s
159 -6.003513 6 C s 43 -5.962740 2 C s
101 5.075607 4 C s 130 -4.727240 5 C s
72 -4.678822 3 C s 14 4.588958 1 C s
17 -3.886586 1 C pz 74 3.812451 3 C py
Vector 60 Occ=0.000000D+00 E= 1.575329D-01
MO Center= -3.3D-01, -1.5D-02, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.159928 2 C s 159 -46.151862 6 C s
131 -25.274526 5 C px 73 24.983807 3 C px
103 -21.354463 4 C py 72 -19.004711 3 C s
130 19.013372 5 C s 44 16.688691 2 C px
160 -16.252406 6 C px 75 -11.035410 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.602209D-01
MO Center= 2.5D-01, 1.1D-02, -1.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.844485 1 C s 15 9.652434 1 C px
101 8.430135 4 C s 264 -7.307392 11 H s
274 -7.312382 12 H s 131 6.734555 5 C px
73 6.258595 3 C px 244 5.788868 9 H s
102 -5.101090 4 C px 74 4.690412 3 C py
Vector 62 Occ=0.000000D+00 E= 1.602913D-01
MO Center= -7.4D-01, -3.7D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.749284 4 C pz 17 2.445274 1 C pz
75 -1.429174 3 C pz 133 -1.418736 5 C pz
15 1.253136 1 C px 46 -1.178287 2 C pz
162 -1.169089 6 C pz 102 1.108621 4 C px
160 -0.548252 6 C px 44 -0.537211 2 C px
Vector 63 Occ=0.000000D+00 E= 1.686350D-01
MO Center= -6.9D-01, -3.5D-02, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.168933 3 C py 43 3.117395 2 C s
159 -3.105525 6 C s 132 -2.986836 5 C py
103 2.763262 4 C py 68 -2.046023 3 C s
126 2.045286 5 C s 131 1.966503 5 C px
73 -1.637715 3 C px 39 -1.528394 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702948D-01
MO Center= -5.5D-01, -2.9D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.969128 4 C pz 75 -4.829114 3 C pz
133 -4.832214 5 C pz 46 4.220583 2 C pz
162 4.223468 6 C pz 17 -4.173010 1 C pz
102 2.615914 4 C px 73 -2.120860 3 C px
131 -2.120202 5 C px 44 1.847196 2 C px
Vector 65 Occ=0.000000D+00 E= 1.836922D-01
MO Center= -5.5D-01, -3.3D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.242363 3 C py 132 9.849351 5 C py
161 -9.502904 6 C py 45 -9.150818 2 C py
103 -8.327974 4 C py 264 -7.299442 11 H s
274 7.312004 12 H s 254 5.096548 10 H s
284 -5.112287 13 H s 43 5.052828 2 C s
Vector 66 Occ=0.000000D+00 E= 1.871146D-01
MO Center= -3.3D-01, -1.2D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.564507 1 C s 101 -15.014537 4 C s
72 -11.329645 3 C s 130 -11.325093 5 C s
45 9.366443 2 C py 161 -8.655784 6 C py
132 8.089245 5 C py 43 7.931226 2 C s
159 7.900737 6 C s 74 -7.624147 3 C py
Vector 67 Occ=0.000000D+00 E= 1.923683D-01
MO Center= 1.5D+00, 7.5D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.810876 3 C pz 133 -1.806931 5 C pz
46 -1.593606 2 C pz 162 1.592796 6 C pz
239 -1.299448 8 Na dyz 73 0.786082 3 C px
131 -0.785439 5 C px 44 -0.707950 2 C px
160 0.704301 6 C px 236 -0.567799 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962511D-01
MO Center= -1.7D+00, -8.7D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.013024 4 C s 14 -14.526545 1 C s
44 -11.550029 2 C px 160 -11.239096 6 C px
15 8.867460 1 C px 244 8.185237 9 H s
43 -8.100610 2 C s 159 -8.072682 6 C s
254 -8.057264 10 H s 284 -8.059311 13 H s
Vector 69 Occ=0.000000D+00 E= 2.196204D-01
MO Center= -1.7D-01, -8.1D-03, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.270478 1 C s 72 -29.774499 3 C s
130 -29.759504 5 C s 45 12.302339 2 C py
161 -11.287301 6 C py 160 10.761684 6 C px
15 10.086720 1 C px 44 9.531003 2 C px
73 7.932626 3 C px 131 7.528081 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264303D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.642615 2 C s 159 -74.675393 6 C s
16 -32.514317 1 C py 103 -23.031334 4 C py
45 -15.513391 2 C py 161 -14.568331 6 C py
72 12.647530 3 C s 130 -12.609002 5 C s
131 -12.081034 5 C px 73 11.976253 3 C px
Vector 71 Occ=0.000000D+00 E= 2.321114D-01
MO Center= -4.8D-01, -2.4D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.650358 1 C pz 46 -3.593764 2 C pz
162 -3.596290 6 C pz 75 2.897814 3 C pz
133 2.893846 5 C pz 104 -1.905801 4 C pz
15 1.615918 1 C px 44 -1.573364 2 C px
160 -1.564958 6 C px 131 1.274627 5 C px
Vector 72 Occ=0.000000D+00 E= 2.414319D-01
MO Center= -7.2D-01, -3.7D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.323937 3 C s 130 -64.467225 5 C s
16 -48.590269 1 C py 160 45.699339 6 C px
44 -44.027904 2 C px 73 -36.526839 3 C px
131 35.635548 5 C px 43 -29.035818 2 C s
159 28.967945 6 C s 103 27.088052 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431753D-01
MO Center= 1.7D+00, 8.4D-02, -6.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.577265 1 C s 101 43.864110 4 C s
72 -33.791258 3 C s 130 -33.529719 5 C s
159 -26.487677 6 C s 43 -26.336624 2 C s
102 -22.711690 4 C px 15 12.697477 1 C px
45 12.375167 2 C py 161 -11.920962 6 C py
Vector 74 Occ=0.000000D+00 E= 2.532955D-01
MO Center= 7.3D-01, 3.7D-02, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 88.547544 4 C s 43 -43.922098 2 C s
159 -43.832689 6 C s 73 -19.955648 3 C px
131 -18.243364 5 C px 132 -16.668824 5 C py
160 -15.726859 6 C px 44 -15.221913 2 C px
74 14.777898 3 C py 133 8.371580 5 C pz
Vector 75 Occ=0.000000D+00 E= 2.550086D-01
MO Center= 1.8D+00, 9.0D-02, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 4.869674 4 C pz 75 -3.328685 3 C pz
133 -3.330512 5 C pz 102 2.276371 4 C px
46 1.777841 2 C pz 162 1.780092 6 C pz
17 -1.597378 1 C pz 101 -1.437927 4 C s
237 1.325598 8 Na dxz 131 -1.121618 5 C px
Vector 76 Occ=0.000000D+00 E= 2.621885D-01
MO Center= -2.3D-01, -1.1D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.004987 1 C s 102 -4.961869 4 C px
264 -4.166931 11 H s 274 -4.163275 12 H s
101 3.141950 4 C s 74 3.018859 3 C py
131 2.993094 5 C px 244 -2.946661 9 H s
132 -2.734294 5 C py 73 2.711547 3 C px
Vector 77 Occ=0.000000D+00 E= 2.877972D-01
MO Center= 1.9D+00, 9.6D-02, -7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.027003 1 C s 101 29.731329 4 C s
72 -24.797434 3 C s 130 -24.887680 5 C s
102 -22.334968 4 C px 43 -16.188905 2 C s
159 -16.214515 6 C s 15 13.985531 1 C px
131 12.663999 5 C px 73 11.960374 3 C px
Vector 78 Occ=0.000000D+00 E= 3.036976D-01
MO Center= -4.3D-01, -2.1D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.985444 1 C py 72 -39.530406 3 C s
130 39.502123 5 C s 160 -29.892322 6 C px
44 28.488521 2 C px 43 -23.619126 2 C s
159 23.602785 6 C s 45 14.941543 2 C py
132 -13.214806 5 C py 46 -12.860769 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132547D-01
MO Center= -1.4D+00, -7.1D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.894288 1 C s 101 -30.694522 4 C s
130 -20.680575 5 C s 72 -20.554569 3 C s
43 17.095999 2 C s 159 17.109294 6 C s
45 15.005555 2 C py 73 14.535514 3 C px
160 14.158894 6 C px 161 -13.686694 6 C py
Vector 80 Occ=0.000000D+00 E= 3.185157D-01
MO Center= 1.8D+00, 9.1D-02, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.570016 3 C s 130 -54.536857 5 C s
16 -39.521365 1 C py 160 36.646843 6 C px
44 -34.778404 2 C px 73 -31.557707 3 C px
131 30.350239 5 C px 45 -20.137402 2 C py
43 -18.086354 2 C s 159 18.006399 6 C s
Vector 81 Occ=0.000000D+00 E= 3.245991D-01
MO Center= -1.6D+00, -8.2D-02, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.269488 4 C s 43 -17.346281 2 C s
159 -17.421436 6 C s 15 15.319059 1 C px
14 14.194555 1 C s 244 10.280111 9 H s
72 -8.269443 3 C s 130 -8.198961 5 C s
97 -7.842431 4 C s 44 -7.685184 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279841D-01
MO Center= -1.5D-01, -4.5D-03, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.586107 4 C s 132 -12.035686 5 C py
74 11.685662 3 C py 159 -11.196164 6 C s
43 -11.076270 2 C s 45 -8.973419 2 C py
161 8.764023 6 C py 264 -7.117603 11 H s
274 -7.099791 12 H s 130 6.989417 5 C s
Vector 83 Occ=0.000000D+00 E= 3.313851D-01
MO Center= -7.6D-01, -4.0D-02, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.320659 2 C s 159 -14.281668 6 C s
44 11.626203 2 C px 161 -11.533702 6 C py
160 -10.465040 6 C px 45 -10.398352 2 C py
103 -10.085116 4 C py 254 8.958913 10 H s
284 -8.967168 13 H s 131 -7.033538 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413562D-01
MO Center= 2.1D+00, 1.1D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.248709 7 O pz 221 -2.018000 8 Na pz
189 1.449299 7 O px 237 1.257243 8 Na dxz
224 1.158561 8 Na pz 104 -1.024097 4 C pz
219 -0.880738 8 Na px 100 -0.747313 4 C pz
240 -0.684601 8 Na dzz 235 0.680213 8 Na dxx
Vector 85 Occ=0.000000D+00 E= 3.435180D-01
MO Center= 3.4D-01, 1.6D-02, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.977585 2 C s 159 -45.923873 6 C s
72 -31.817575 3 C s 130 31.806621 5 C s
131 -30.355631 5 C px 73 30.152683 3 C px
103 -27.455995 4 C py 44 24.727624 2 C px
160 -24.662848 6 C px 16 16.776850 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585984D-01
MO Center= 2.3D+00, 1.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.391601 1 C s 72 -15.943405 3 C s
130 -15.896926 5 C s 101 12.208971 4 C s
15 7.358575 1 C px 45 7.392020 2 C py
73 7.137635 3 C px 131 7.172523 5 C px
97 6.936112 4 C s 161 -6.940238 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732813D-01
MO Center= -6.4D-01, -3.3D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.582961 1 C s 101 28.058572 4 C s
72 -24.675720 3 C s 130 -24.657095 5 C s
15 22.490433 1 C px 43 -12.686602 2 C s
159 -12.708350 6 C s 45 12.436540 2 C py
161 -12.426189 6 C py 244 10.956316 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859746D-01
MO Center= -9.2D-01, -4.6D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.144758 2 C s 159 -22.128778 6 C s
103 -16.942211 4 C py 131 -16.838620 5 C px
73 15.829649 3 C px 72 -11.856379 3 C s
130 11.877625 5 C s 44 10.524953 2 C px
74 10.500926 3 C py 160 -10.001088 6 C px
Vector 89 Occ=0.000000D+00 E= 4.129145D-01
MO Center= 4.8D-01, 2.5D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.497946 4 C s 14 12.584542 1 C s
188 -5.813011 7 O s 161 -5.256678 6 C py
45 5.156635 2 C py 72 -4.084792 3 C s
130 -4.074333 5 C s 254 -3.719783 10 H s
284 -3.705208 13 H s 10 3.512248 1 C s
Vector 90 Occ=0.000000D+00 E= 4.167441D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.235874 8 Na pz 191 -1.055634 7 O pz
221 -0.767189 8 Na pz 224 0.673760 8 Na pz
104 0.615058 4 C pz 216 0.542605 8 Na px
237 -0.458834 8 Na dxz 189 -0.417137 7 O px
219 -0.361002 8 Na px 228 -0.317661 8 Na pz
Vector 91 Occ=0.000000D+00 E= 4.193142D-01
MO Center= -3.5D-01, -1.8D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.542217 2 C s 159 -10.545734 6 C s
161 -8.178254 6 C py 45 -8.031293 2 C py
68 -4.636591 3 C s 126 4.630711 5 C s
103 -4.365469 4 C py 254 4.247363 10 H s
284 -4.260287 13 H s 39 -2.905219 2 C s
Vector 92 Occ=0.000000D+00 E= 4.359926D-01
MO Center= 2.3D-01, 1.2D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.471586 4 C s 14 18.767489 1 C s
43 -16.254055 2 C s 159 -16.236782 6 C s
102 -10.146662 4 C px 188 -8.945279 7 O s
130 -7.438700 5 C s 72 -7.375133 3 C s
189 6.564941 7 O px 208 -6.393203 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476450D-01
MO Center= -2.4D-01, -1.2D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.402765 1 C s 101 20.903323 4 C s
102 -9.956113 4 C px 15 8.993748 1 C px
43 -8.935868 2 C s 159 -8.967473 6 C s
72 -8.301362 3 C s 130 -8.235913 5 C s
161 -6.825283 6 C py 45 6.454038 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536514D-01
MO Center= 1.8D+00, 9.1D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.403969 3 C s 130 -28.401397 5 C s
16 -20.070171 1 C py 160 18.626908 6 C px
73 -18.031290 3 C px 44 -17.570676 2 C px
131 17.479506 5 C px 43 -12.290104 2 C s
159 12.284774 6 C s 45 -11.090712 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748825D-01
MO Center= 4.1D-02, 1.9D-03, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.003258 4 C s 14 25.758040 1 C s
102 -17.869943 4 C px 43 -14.839903 2 C s
159 -14.845690 6 C s 72 -9.816618 3 C s
130 -9.797956 5 C s 104 7.837750 4 C pz
161 -5.893782 6 C py 15 5.561364 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877447D-01
MO Center= -6.6D-01, -3.3D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.293276 3 C s 130 -12.290026 5 C s
16 -9.346293 1 C py 160 6.967689 6 C px
44 -6.430208 2 C px 43 6.388352 2 C s
159 -6.388465 6 C s 45 -5.504406 2 C py
39 -5.116919 2 C s 155 5.115355 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124443D-01
MO Center= -1.1D+00, -5.3D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.573354 1 C s 97 8.892473 4 C s
188 -6.180712 7 O s 72 -5.468056 3 C s
130 -5.466490 5 C s 10 -5.075190 1 C s
243 -4.008037 9 H s 244 -3.885986 9 H s
68 3.127138 3 C s 126 3.128544 5 C s
center of mass
--------------
x = 0.59988162 y = 0.03032674 z = -0.09664512
moments of inertia (a.u.)
------------------
617.551575577768 -62.612942587076 686.559151190785
-62.612942587076 1866.454908841628 35.933432524966
686.559151190785 35.933432524966 1881.184762113572
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.826554 -10.780537 -10.780537 25.387627
1 0 1 0 0.193651 -0.545471 -0.545471 1.284593
1 0 0 1 -1.681458 -0.268936 -0.268936 -1.143586
2 2 0 0 -5.494035 -409.872778 -409.872778 814.251521
2 1 1 0 1.435635 -14.888866 -14.888866 31.213367
2 1 0 1 -13.435995 169.742439 169.742439 -352.920874
2 0 2 0 -33.935121 -112.222765 -112.222765 190.510410
2 0 1 1 -0.693863 8.946572 8.946572 -18.587008
2 0 0 2 -31.921727 -93.334089 -93.334089 154.746450
Line search:
step= 1.00 grad=-9.6D-08 hess= 2.2D-08 energy= -469.303229 mode=accept
new step= 1.00 predicted energy= -469.303229
--------
Step 38
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.15627296 -0.10857283 1.03432886
2 C 6.0000 -1.56666502 1.12036484 0.74335477
3 C 6.0000 -0.29718207 1.19002770 0.18629429
4 C 6.0000 0.44492034 0.02225997 -0.10666197
5 C 6.0000 -0.17179038 -1.21377313 0.19630796
6 C 6.0000 -1.44195349 -1.27182714 0.75335729
7 O 8.0000 1.64479601 0.08271968 -0.63293060
8 Na 11.0000 3.45558763 0.17453077 -1.42924503
9 H 1.0000 -3.14531747 -0.15826882 1.46829351
10 H 1.0000 -2.10427425 2.03725972 0.95375179
11 H 1.0000 0.15337553 2.14943322 -0.03673823
12 H 1.0000 0.37590181 -2.12317023 -0.01868749
13 H 1.0000 -1.88130134 -2.23794892 0.97147369
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 334.9502831314
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
25.3876272837 1.2845929528 -1.1435860203
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70063E-07
Largest S eigenvalue : 6.29496E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.29D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 34978.6
Time prior to 1st pass: 34978.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032291047 -8.04D+02 7.68D-07 2.23D-08 35043.0
d= 0,ls=0.0,diis 2 -469.3032290983 6.40D-09 4.92D-07 7.28D-08 35107.3
Total DFT energy = -469.303229098331
One electron energy = -1310.638971624170
Coulomb energy = 564.010354055537
Exchange-Corr. energy = -57.624894661085
Nuclear repulsion energy = 334.950283131386
Numeric. integr. density = 60.000005566058
Total iterative time = 128.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246553D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658519 8 Na s 207 0.455466 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183438D+00
MO Center= 3.5D+00, 1.7D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.581211 8 Na pz 212 0.433772 8 Na pz
213 0.254574 8 Na px 210 0.189993 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183324D+00
MO Center= 3.5D+00, 1.7D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633686 8 Na py 211 0.473085 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181505D+00
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.576067 8 Na px 210 0.431628 8 Na px
215 -0.253103 8 Na pz 212 -0.189642 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371675D-01
MO Center= 1.3D+00, 6.4D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474389 7 O s 184 0.372686 7 O s
93 0.200392 4 C s 176 -0.163850 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960239D-01
MO Center= -1.0D+00, -5.2D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234846 2 C s 151 0.234845 6 C s
6 0.232830 1 C s 64 0.180141 3 C s
122 0.180133 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995465D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254538 2 C s 151 -0.254509 6 C s
64 0.246900 3 C s 122 -0.246916 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740767D-01
MO Center= -8.4D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289476 1 C s 93 -0.227344 4 C s
64 -0.191422 3 C s 122 -0.191421 5 C s
180 0.164230 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606763D-01
MO Center= -7.7D-01, -3.9D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207241 2 C s 151 -0.207240 6 C s
64 -0.203401 3 C s 122 0.203358 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402586D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240736 4 C s 6 0.218762 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664539D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146524 1 C px 242 -0.133358 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162459D-01
MO Center= -3.0D-01, -1.6D-02, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171708 7 O px 93 0.159631 4 C s
Vector 21 Occ=2.000000D+00 E=-4.143120D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185438 4 C py 8 0.168907 1 C py
152 0.154607 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797567D-01
MO Center= -1.2D-01, -6.2D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205014 7 O px 94 0.186958 4 C px
185 -0.185250 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753203D-01
MO Center= -9.1D-01, -4.6D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153508 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456771D-01
MO Center= 1.6D-01, 8.0D-03, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.197520 4 C pz 183 0.185116 7 O pz
187 0.170722 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184259D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167013 1 C px 152 -0.152114 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070817D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181210 1 C py 37 -0.154114 2 C py
153 -0.150336 6 C py
Vector 27 Occ=2.000000D+00 E=-2.784951D-01
MO Center= -4.0D-01, -2.0D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225166 7 O pz 187 0.217011 7 O pz
9 -0.173371 1 C pz 179 0.155961 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.141981D-01
MO Center= 1.3D+00, 6.3D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386778 7 O py 182 0.375373 7 O py
99 -0.272017 4 C py 178 0.263294 7 O py
190 0.157875 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104474D-01
MO Center= -8.8D-01, -4.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185221 2 C pz 154 -0.185222 6 C pz
67 0.181498 3 C pz 125 -0.181477 5 C pz
42 0.155687 2 C pz 158 -0.155699 6 C pz
71 0.152891 3 C pz 129 -0.152884 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598862D-01
MO Center= -1.7D-01, -8.5D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226475 7 O pz 183 0.218216 7 O pz
9 0.185903 1 C pz 13 0.179712 1 C pz
179 0.151591 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.662464D-02
MO Center= 4.3D+00, 2.2D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092318 8 Na s 209 0.381635 8 Na s
207 -0.208754 8 Na s 97 -0.175591 4 C s
189 -0.175032 7 O px
Vector 32 Occ=0.000000D+00 E=-8.889859D-03
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.256222 2 C s 159 -1.255022 6 C s
264 -0.837426 11 H s 274 0.837446 12 H s
74 0.780377 3 C py 132 0.757799 5 C py
72 0.735706 3 C s 130 -0.736345 5 C s
16 -0.696232 1 C py 45 -0.697437 2 C py
Vector 33 Occ=0.000000D+00 E=-8.244081D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.388394 8 Na pz 221 0.348659 8 Na pz
228 0.318913 8 Na pz 104 -0.302878 4 C pz
222 0.170210 8 Na px 219 0.152437 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.094222D-03
MO Center= 7.1D+00, 3.6D-01, -3.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.017383 1 C s 102 -1.233808 4 C px
101 1.018817 4 C s 209 0.987169 8 Na s
225 -0.963387 8 Na s 226 -0.826687 8 Na px
72 -0.798227 3 C s 130 -0.799348 5 C s
208 0.647248 8 Na s 161 -0.639233 6 C py
Vector 35 Occ=0.000000D+00 E= 6.300010D-03
MO Center= 6.6D-01, 3.3D-02, -2.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.900722 1 C s 225 1.130206 8 Na s
102 -1.110287 4 C px 101 1.066346 4 C s
72 -1.030277 3 C s 130 -1.029743 5 C s
43 -0.903323 2 C s 159 -0.903571 6 C s
15 0.741215 1 C px 226 -0.545473 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828627D-02
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.677305 8 Na py 72 -1.448908 3 C s
130 1.449397 5 C s 223 -1.435272 8 Na py
43 1.089405 2 C s 159 -1.090777 6 C s
73 1.062958 3 C px 131 -1.022438 5 C px
160 -0.920733 6 C px 44 0.886367 2 C px
Vector 37 Occ=0.000000D+00 E= 1.917374D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.551849 8 Na pz 224 -1.210955 8 Na pz
226 0.680627 8 Na px 222 -0.531816 8 Na px
104 0.266049 4 C pz
Vector 38 Occ=0.000000D+00 E= 2.375509D-02
MO Center= 9.6D-01, 4.8D-02, -3.4D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.337033 1 C s 102 -2.031510 4 C px
222 -1.738192 8 Na px 244 -1.451099 9 H s
72 -1.374585 3 C s 130 -1.373846 5 C s
45 1.196958 2 C py 161 -1.170773 6 C py
209 1.118483 8 Na s 254 -1.049359 10 H s
Vector 39 Occ=0.000000D+00 E= 3.067776D-02
MO Center= -8.3D-01, -4.1D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.584614 3 C pz 133 0.584332 5 C pz
46 0.564194 2 C pz 162 -0.564089 6 C pz
42 0.260989 2 C pz 158 -0.261009 6 C pz
71 -0.257383 3 C pz 129 0.257349 5 C pz
73 -0.255933 3 C px 131 0.255897 5 C px
Vector 40 Occ=0.000000D+00 E= 3.524848D-02
MO Center= -2.6D-01, -1.1D-02, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.945794 2 C s 159 -3.936693 6 C s
264 -3.294672 11 H s 274 3.294603 12 H s
254 -3.084552 10 H s 284 3.079584 13 H s
16 -2.675466 1 C py 72 2.503385 3 C s
130 -2.502565 5 C s 44 -2.437467 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671476D-02
MO Center= 1.2D+00, 6.1D-02, -4.6D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.261513 1 C s 244 -3.053720 9 H s
254 -2.161224 10 H s 284 -2.168355 13 H s
159 1.862596 6 C s 43 1.849276 2 C s
222 1.746545 8 Na px 226 -1.730143 8 Na px
45 1.606190 2 C py 161 -1.586137 6 C py
Vector 42 Occ=0.000000D+00 E= 4.771732D-02
MO Center= -3.2D-01, -1.6D-02, 2.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.626683 4 C s 14 8.419424 1 C s
15 6.257884 1 C px 43 -5.576777 2 C s
159 -5.585484 6 C s 264 -5.404228 11 H s
274 -5.400882 12 H s 244 5.230988 9 H s
74 4.247519 3 C py 132 -4.109723 5 C py
Vector 43 Occ=0.000000D+00 E= 5.159971D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.772206 1 C pz 224 0.499152 8 Na pz
104 0.474582 4 C pz 46 -0.396499 2 C pz
162 -0.397552 6 C pz 100 0.357399 4 C pz
15 0.343496 1 C px 133 -0.303747 5 C pz
75 -0.301794 3 C pz 13 0.298226 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865560D-02
MO Center= -6.8D-01, -3.4D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.998615 2 C s 159 -9.991251 6 C s
264 -7.344064 11 H s 274 7.342313 12 H s
131 -6.979886 5 C px 73 6.543875 3 C px
103 -6.417191 4 C py 254 5.534779 10 H s
284 -5.531425 13 H s 44 4.937216 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207727D-02
MO Center= 2.3D+00, 1.2D-01, -9.4D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.487674 1 C s 101 6.252747 4 C s
102 -5.483927 4 C px 244 4.278836 9 H s
15 4.223416 1 C px 72 -4.190310 3 C s
130 -4.191615 5 C s 254 -3.590098 10 H s
284 -3.596835 13 H s 161 -3.506597 6 C py
Vector 46 Occ=0.000000D+00 E= 7.941291D-02
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.812105 8 Na py 43 2.627326 2 C s
159 -2.619010 6 C s 72 -1.795074 3 C s
130 1.788141 5 C s 220 1.667753 8 Na py
73 1.483451 3 C px 227 1.395542 8 Na py
131 -1.376260 5 C px 132 -1.085147 5 C py
Vector 47 Occ=0.000000D+00 E= 8.122341D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.335243 8 Na pz 221 -1.470025 8 Na pz
228 -1.228078 8 Na pz 222 1.023809 8 Na px
219 -0.641992 8 Na px 104 -0.603098 4 C pz
226 -0.538355 8 Na px 191 0.320343 7 O pz
102 -0.262844 4 C px 75 0.190589 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183634D-02
MO Center= 7.5D-02, 3.3D-03, 5.6D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.754105 1 C s 254 -5.571283 10 H s
284 -5.572310 13 H s 244 5.349844 9 H s
72 -5.037542 3 C s 130 -5.041666 5 C s
264 4.656243 11 H s 274 4.657158 12 H s
45 4.424885 2 C py 161 -4.422283 6 C py
Vector 49 Occ=0.000000D+00 E= 9.346328D-02
MO Center= 3.4D-01, 1.7D-02, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.813021 1 C s 102 -7.280971 4 C px
72 -5.692410 3 C s 130 -5.700569 5 C s
131 3.320372 5 C px 73 3.230810 3 C px
104 3.195284 4 C pz 43 -2.757887 2 C s
159 -2.759582 6 C s 208 2.549927 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665912D-02
MO Center= -1.2D+00, -5.9D-02, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.777085 1 C pz 133 0.475757 5 C pz
75 0.472474 3 C pz 224 -0.441714 8 Na pz
15 0.336960 1 C px 221 0.292779 8 Na pz
73 0.215919 3 C px 104 -0.213894 4 C pz
131 0.207989 5 C px 42 -0.204495 2 C pz
Vector 51 Occ=0.000000D+00 E= 1.052337D-01
MO Center= 3.2D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.910560 1 C s 101 13.607624 4 C s
43 -7.227742 2 C s 159 -7.223512 6 C s
102 -6.912798 4 C px 72 -5.802496 3 C s
130 -5.797257 5 C s 209 3.968384 8 Na s
15 3.660307 1 C px 161 -3.224257 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111199D-01
MO Center= -3.7D-01, -1.9D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.825692 3 C pz 133 -0.824969 5 C pz
46 0.448591 2 C pz 162 -0.449030 6 C pz
73 0.361523 3 C px 131 -0.360911 5 C px
239 0.309886 8 Na dyz 71 -0.247713 3 C pz
129 0.247670 5 C pz 44 0.197321 2 C px
Vector 53 Occ=0.000000D+00 E= 1.217179D-01
MO Center= 1.1D-01, 5.5D-03, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.157733 2 C pz 162 1.157795 6 C pz
75 -0.987719 3 C pz 133 -0.988330 5 C pz
224 0.593343 8 Na pz 104 -0.556244 4 C pz
191 0.550137 7 O pz 44 0.505857 2 C px
160 0.507771 6 C px 237 0.480262 8 Na dxz
Vector 54 Occ=0.000000D+00 E= 1.306156D-01
MO Center= -7.8D-01, -4.0D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -3.447088 6 C px 44 3.425049 2 C px
103 -3.073987 4 C py 72 -2.797028 3 C s
130 2.800655 5 C s 43 2.217025 2 C s
159 -2.199997 6 C s 254 1.548264 10 H s
284 -1.543802 13 H s 46 -1.508769 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.363992D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.867818 4 C s 43 -19.700625 2 C s
159 -19.708689 6 C s 15 8.148347 1 C px
132 -7.577036 5 C py 14 7.179958 1 C s
244 7.214533 9 H s 74 6.968078 3 C py
73 -6.478208 3 C px 131 -5.716502 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464743D-01
MO Center= -4.0D-01, -3.5D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.716652 1 C s 101 29.038425 4 C s
72 -19.718533 3 C s 130 -19.643724 5 C s
102 -13.480329 4 C px 43 -13.036897 2 C s
159 -13.043103 6 C s 15 12.702300 1 C px
45 10.926832 2 C py 161 -10.867602 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469704D-01
MO Center= 5.0D-01, 2.6D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.677044 2 C pz 162 -1.676174 6 C pz
75 -1.308794 3 C pz 133 1.296761 5 C pz
239 -0.898235 8 Na dyz 44 0.731451 2 C px
160 -0.726226 6 C px 131 0.570658 5 C px
73 -0.556620 3 C px 236 -0.392541 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479683D-01
MO Center= -1.4D+00, -4.8D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.914233 1 C py 44 8.859040 2 C px
160 -8.476317 6 C px 130 8.283454 5 C s
72 -8.182008 3 C s 254 7.208355 10 H s
284 -7.149786 13 H s 159 4.743436 6 C s
43 -4.697663 2 C s 132 -4.649563 5 C py
Vector 59 Occ=0.000000D+00 E= 1.486089D-01
MO Center= -2.1D+00, -1.1D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.860484 1 C px 244 7.926340 9 H s
159 -6.004098 6 C s 43 -5.963184 2 C s
101 5.076631 4 C s 130 -4.727818 5 C s
72 -4.678761 3 C s 14 4.589562 1 C s
17 -3.886735 1 C pz 74 3.812782 3 C py
Vector 60 Occ=0.000000D+00 E= 1.575333D-01
MO Center= -3.3D-01, -1.5D-02, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.159916 2 C s 159 -46.151942 6 C s
131 -25.273983 5 C px 73 24.984543 3 C px
103 -21.354687 4 C py 72 -19.005135 3 C s
130 19.013654 5 C s 44 16.688932 2 C px
160 -16.252922 6 C px 75 -11.035765 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.602210D-01
MO Center= 2.5D-01, 1.1D-02, -1.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.843713 1 C s 15 9.648013 1 C px
101 8.429906 4 C s 264 -7.305959 11 H s
274 -7.313186 12 H s 131 6.738731 5 C px
73 6.257856 3 C px 244 5.788477 9 H s
102 -5.105138 4 C px 74 4.690027 3 C py
Vector 62 Occ=0.000000D+00 E= 1.602915D-01
MO Center= -7.4D-01, -3.7D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.756890 4 C pz 17 2.430048 1 C pz
75 -1.438944 3 C pz 133 -1.428457 5 C pz
15 1.287834 1 C px 46 -1.175823 2 C pz
162 -1.166581 6 C pz 102 1.090087 4 C px
160 -0.553450 6 C px 44 -0.543658 2 C px
Vector 63 Occ=0.000000D+00 E= 1.686352D-01
MO Center= -6.9D-01, -3.5D-02, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.169039 3 C py 43 3.116842 2 C s
159 -3.104933 6 C s 132 -2.986906 5 C py
103 2.763573 4 C py 68 -2.046031 3 C s
126 2.045288 5 C s 131 1.966856 5 C px
73 -1.637863 3 C px 39 -1.528398 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702948D-01
MO Center= -5.5D-01, -2.9D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.969386 4 C pz 75 -4.829247 3 C pz
133 -4.832350 5 C pz 46 4.220533 2 C pz
162 4.223420 6 C pz 17 -4.173015 1 C pz
102 2.615730 4 C px 73 -2.120762 3 C px
131 -2.120121 5 C px 44 1.847128 2 C px
Vector 65 Occ=0.000000D+00 E= 1.836923D-01
MO Center= -5.5D-01, -3.3D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.242522 3 C py 132 9.849050 5 C py
161 -9.502555 6 C py 45 -9.151372 2 C py
103 -8.327768 4 C py 264 -7.299440 11 H s
274 7.311765 12 H s 254 5.096833 10 H s
284 -5.112036 13 H s 43 5.052386 2 C s
Vector 66 Occ=0.000000D+00 E= 1.871149D-01
MO Center= -3.3D-01, -1.2D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.565285 1 C s 101 -15.013429 4 C s
72 -11.329970 3 C s 130 -11.325353 5 C s
45 9.366274 2 C py 161 -8.656319 6 C py
132 8.089500 5 C py 43 7.931043 2 C s
159 7.899867 6 C s 74 -7.623468 3 C py
Vector 67 Occ=0.000000D+00 E= 1.923684D-01
MO Center= 1.5D+00, 7.5D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.811310 3 C pz 133 -1.807271 5 C pz
46 -1.593426 2 C pz 162 1.592480 6 C pz
239 -1.299446 8 Na dyz 73 0.785238 3 C px
131 -0.784529 5 C px 44 -0.708579 2 C px
160 0.704862 6 C px 236 -0.567796 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962517D-01
MO Center= -1.7D+00, -8.7D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.013781 4 C s 14 -14.526017 1 C s
44 -11.550067 2 C px 160 -11.239229 6 C px
15 8.867801 1 C px 244 8.185425 9 H s
43 -8.100689 2 C s 159 -8.073385 6 C s
254 -8.057236 10 H s 284 -8.059386 13 H s
Vector 69 Occ=0.000000D+00 E= 2.196206D-01
MO Center= -1.7D-01, -8.1D-03, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.269845 1 C s 72 -29.774390 3 C s
130 -29.759025 5 C s 45 12.302174 2 C py
161 -11.287303 6 C py 160 10.761477 6 C px
15 10.086686 1 C px 44 9.531065 2 C px
73 7.932780 3 C px 131 7.527625 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264306D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.642952 2 C s 159 -74.675713 6 C s
16 -32.514197 1 C py 103 -23.031492 4 C py
45 -15.513452 2 C py 161 -14.568212 6 C py
72 12.647546 3 C s 130 -12.608519 5 C s
131 -12.081310 5 C px 73 11.976384 3 C px
Vector 71 Occ=0.000000D+00 E= 2.321124D-01
MO Center= -4.8D-01, -2.4D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.649982 1 C pz 46 -3.593844 2 C pz
162 -3.596371 6 C pz 75 2.897616 3 C pz
133 2.893703 5 C pz 104 -1.905393 4 C pz
15 1.616871 1 C px 44 -1.573224 2 C px
160 -1.564795 6 C px 131 1.274935 5 C px
Vector 72 Occ=0.000000D+00 E= 2.414322D-01
MO Center= -7.2D-01, -3.7D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.323640 3 C s 130 -64.467278 5 C s
16 -48.590361 1 C py 160 45.699332 6 C px
44 -44.027767 2 C px 73 -36.526608 3 C px
131 35.635394 5 C px 43 -29.035281 2 C s
159 28.967379 6 C s 103 27.087829 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431752D-01
MO Center= 1.7D+00, 8.4D-02, -6.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.577841 1 C s 101 43.865818 4 C s
72 -33.791582 3 C s 130 -33.529800 5 C s
159 -26.488477 6 C s 43 -26.337517 2 C s
102 -22.711713 4 C px 15 12.697595 1 C px
45 12.375198 2 C py 161 -11.920911 6 C py
Vector 74 Occ=0.000000D+00 E= 2.532955D-01
MO Center= 7.3D-01, 3.7D-02, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 88.546764 4 C s 43 -43.921627 2 C s
159 -43.832402 6 C s 73 -19.955872 3 C px
131 -18.243606 5 C px 132 -16.668700 5 C py
160 -15.726926 6 C px 44 -15.222023 2 C px
74 14.777764 3 C py 133 8.371585 5 C pz
Vector 75 Occ=0.000000D+00 E= 2.550082D-01
MO Center= 1.8D+00, 9.0D-02, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 4.869052 4 C pz 75 -3.328747 3 C pz
133 -3.330579 5 C pz 102 2.277705 4 C px
46 1.777599 2 C pz 162 1.779867 6 C pz
17 -1.597243 1 C pz 101 -1.441946 4 C s
237 1.325825 8 Na dxz 131 -1.121503 5 C px
Vector 76 Occ=0.000000D+00 E= 2.621888D-01
MO Center= -2.3D-01, -1.1D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.004354 1 C s 102 -4.961769 4 C px
264 -4.167122 11 H s 274 -4.163341 12 H s
101 3.144504 4 C s 74 3.019518 3 C py
131 2.992377 5 C px 244 -2.946544 9 H s
132 -2.734824 5 C py 73 2.710783 3 C px
Vector 77 Occ=0.000000D+00 E= 2.877968D-01
MO Center= 1.9D+00, 9.6D-02, -7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.026127 1 C s 101 29.731334 4 C s
72 -24.797186 3 C s 130 -24.887184 5 C s
102 -22.334732 4 C px 43 -16.188655 2 C s
159 -16.214855 6 C s 15 13.985440 1 C px
131 12.663616 5 C px 73 11.960325 3 C px
Vector 78 Occ=0.000000D+00 E= 3.036982D-01
MO Center= -4.3D-01, -2.1D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.985533 1 C py 72 -39.531145 3 C s
130 39.502192 5 C s 160 -29.892531 6 C px
44 28.488872 2 C px 43 -23.618295 2 C s
159 23.601986 6 C s 45 14.941878 2 C py
132 -13.214771 5 C py 46 -12.860929 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132561D-01
MO Center= -1.4D+00, -7.1D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.894081 1 C s 101 -30.696316 4 C s
130 -20.681299 5 C s 72 -20.553401 3 C s
43 17.097379 2 C s 159 17.109697 6 C s
45 15.004904 2 C py 73 14.535708 3 C px
160 14.159764 6 C px 161 -13.687040 6 C py
Vector 80 Occ=0.000000D+00 E= 3.185159D-01
MO Center= 1.8D+00, 9.1D-02, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.569707 3 C s 130 -54.536148 5 C s
16 -39.521023 1 C py 160 36.645995 6 C px
44 -34.778158 2 C px 73 -31.557537 3 C px
131 30.349454 5 C px 45 -20.137856 2 C py
43 -18.086263 2 C s 159 18.004754 6 C s
Vector 81 Occ=0.000000D+00 E= 3.246006D-01
MO Center= -1.6D+00, -8.2D-02, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.270187 4 C s 43 -17.345932 2 C s
159 -17.422353 6 C s 15 15.318213 1 C px
14 14.194525 1 C s 244 10.279453 9 H s
72 -8.269300 3 C s 130 -8.197796 5 C s
97 -7.842999 4 C s 44 -7.684475 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279834D-01
MO Center= -1.5D-01, -4.4D-03, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.580384 4 C s 132 -12.035024 5 C py
74 11.684836 3 C py 159 -11.195505 6 C s
43 -11.071461 2 C s 45 -8.974114 2 C py
161 8.764989 6 C py 264 -7.117997 11 H s
274 -7.099478 12 H s 130 6.992908 5 C s
Vector 83 Occ=0.000000D+00 E= 3.313858D-01
MO Center= -7.6D-01, -4.0D-02, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.319673 2 C s 159 -14.280562 6 C s
44 11.626212 2 C px 161 -11.533341 6 C py
160 -10.465279 6 C px 45 -10.397661 2 C py
103 -10.084609 4 C py 254 8.958597 10 H s
284 -8.967081 13 H s 131 -7.033353 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413564D-01
MO Center= 2.1D+00, 1.1D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.248869 7 O pz 221 -2.017972 8 Na pz
189 1.448943 7 O px 237 1.257241 8 Na dxz
224 1.158548 8 Na pz 104 -1.024489 4 C pz
219 -0.880780 8 Na px 100 -0.747235 4 C pz
240 -0.684596 8 Na dzz 235 0.680204 8 Na dxx
Vector 85 Occ=0.000000D+00 E= 3.435188D-01
MO Center= 3.4D-01, 1.6D-02, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.979478 2 C s 159 -45.925452 6 C s
72 -31.818851 3 C s 130 31.807252 5 C s
131 -30.356679 5 C px 73 30.154017 3 C px
103 -27.457084 4 C py 44 24.728481 2 C px
160 -24.663587 6 C px 16 16.777460 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585986D-01
MO Center= 2.3D+00, 1.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.392373 1 C s 72 -15.943387 3 C s
130 -15.897684 5 C s 101 12.209337 4 C s
15 7.358600 1 C px 45 7.392434 2 C py
73 7.137253 3 C px 131 7.172877 5 C px
97 6.935799 4 C s 161 -6.940521 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732820D-01
MO Center= -6.4D-01, -3.3D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.583654 1 C s 101 28.059437 4 C s
72 -24.675938 3 C s 130 -24.657439 5 C s
15 22.490825 1 C px 43 -12.687315 2 C s
159 -12.708525 6 C s 45 12.436577 2 C py
161 -12.426322 6 C py 244 10.956546 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859759D-01
MO Center= -9.2D-01, -4.6D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.142907 2 C s 159 -22.126506 6 C s
103 -16.941110 4 C py 131 -16.837418 5 C px
73 15.828279 3 C px 72 -11.854939 3 C s
130 11.876601 5 C s 44 10.524079 2 C px
74 10.500592 3 C py 160 -10.000166 6 C px
Vector 89 Occ=0.000000D+00 E= 4.129150D-01
MO Center= 4.8D-01, 2.5D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.498048 4 C s 14 12.584250 1 C s
188 -5.813167 7 O s 161 -5.256713 6 C py
45 5.156530 2 C py 72 -4.084638 3 C s
130 -4.074327 5 C s 254 -3.719730 10 H s
284 -3.705225 13 H s 10 3.512419 1 C s
Vector 90 Occ=0.000000D+00 E= 4.167440D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.235880 8 Na pz 191 -1.055635 7 O pz
221 -0.767163 8 Na pz 224 0.673764 8 Na pz
104 0.615160 4 C pz 216 0.542594 8 Na px
237 -0.458876 8 Na dxz 189 -0.417133 7 O px
219 -0.361072 8 Na px 228 -0.317661 8 Na pz
Vector 91 Occ=0.000000D+00 E= 4.193143D-01
MO Center= -3.5D-01, -1.8D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.542985 2 C s 159 -10.546206 6 C s
161 -8.178097 6 C py 45 -8.031401 2 C py
68 -4.636529 3 C s 126 4.630670 5 C s
103 -4.365932 4 C py 254 4.247634 10 H s
284 -4.260362 13 H s 39 -2.905263 2 C s
Vector 92 Occ=0.000000D+00 E= 4.359933D-01
MO Center= 2.3D-01, 1.2D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.470772 4 C s 14 18.767021 1 C s
43 -16.253857 2 C s 159 -16.236474 6 C s
102 -10.146669 4 C px 188 -8.945442 7 O s
130 -7.438528 5 C s 72 -7.375106 3 C s
189 6.565012 7 O px 208 -6.393361 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476453D-01
MO Center= -2.4D-01, -1.2D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.403881 1 C s 101 20.905452 4 C s
102 -9.956821 4 C px 15 8.994001 1 C px
43 -8.936787 2 C s 159 -8.968731 6 C s
72 -8.302251 3 C s 130 -8.235896 5 C s
161 -6.825383 6 C py 45 6.454452 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536516D-01
MO Center= 1.8D+00, 9.1D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.403842 3 C s 130 -28.401524 5 C s
16 -20.070247 1 C py 160 18.626855 6 C px
73 -18.031268 3 C px 44 -17.570720 2 C px
131 17.479591 5 C px 43 -12.290055 2 C s
159 12.284472 6 C s 45 -11.090655 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748835D-01
MO Center= 4.1D-02, 1.9D-03, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.001923 4 C s 14 25.757175 1 C s
102 -17.869690 4 C px 43 -14.839418 2 C s
159 -14.844959 6 C s 72 -9.815928 3 C s
130 -9.798017 5 C s 104 7.837646 4 C pz
161 -5.893676 6 C py 15 5.561283 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877454D-01
MO Center= -6.6D-01, -3.3D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.293628 3 C s 130 -12.290074 5 C s
16 -9.346382 1 C py 160 6.967743 6 C px
44 -6.430289 2 C px 43 6.388186 2 C s
159 -6.388156 6 C s 45 -5.504580 2 C py
39 -5.116777 2 C s 155 5.115335 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124451D-01
MO Center= -1.1D+00, -5.3D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.573671 1 C s 97 8.892376 4 C s
188 -6.180780 7 O s 72 -5.468110 3 C s
130 -5.466718 5 C s 10 -5.075055 1 C s
243 -4.007929 9 H s 244 -3.885848 9 H s
68 3.127230 3 C s 126 3.128713 5 C s
center of mass
--------------
x = 0.59988162 y = 0.03032674 z = -0.09664512
moments of inertia (a.u.)
------------------
617.551575577768 -62.612942587076 686.559151190785
-62.612942587076 1866.454908841628 35.933432524966
686.559151190785 35.933432524966 1881.184762113572
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.826370 -10.780628 -10.780628 25.387627
1 0 1 0 0.193597 -0.545498 -0.545498 1.284593
1 0 0 1 -1.681534 -0.268974 -0.268974 -1.143586
2 2 0 0 -5.493567 -409.872544 -409.872544 814.251521
2 1 1 0 1.435652 -14.888858 -14.888858 31.213367
2 1 0 1 -13.436151 169.742362 169.742362 -352.920874
2 0 2 0 -33.935287 -112.222848 -112.222848 190.510410
2 0 1 1 -0.693874 8.946567 8.946567 -18.587008
2 0 0 2 -31.921859 -93.334154 -93.334154 154.746450
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000003 -0.000034 -0.000014
2 C -2.960568 2.117183 1.404737 0.000020 0.000008 -0.000006
3 C -0.561593 2.248826 0.352045 -0.000041 0.000018 0.000018
4 C 0.840778 0.042065 -0.201562 -0.000015 -0.000040 0.000013
5 C -0.324637 -2.293699 0.370968 0.000039 0.000036 -0.000026
6 C -2.724897 -2.403405 1.423639 -0.000026 0.000024 0.000024
7 O 3.108214 0.156318 -1.196065 0.000013 0.000005 -0.000002
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000001 -0.000002
9 H -5.943788 -0.299085 2.774672 0.000003 0.000006 0.000002
10 H -3.976502 3.849863 1.802330 -0.000003 -0.000003 0.000004
11 H 0.289838 4.061840 -0.069425 0.000013 -0.000008 -0.000012
12 H 0.710351 -4.012210 -0.035314 -0.000015 -0.000009 0.000006
13 H -3.555144 -4.229110 1.835819 0.000005 -0.000004 -0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.15 | 164.88 |
----------------------------------------
| WALL | 0.15 | 165.53 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 38 -469.30322910 -6.7D-08 0.00003 0.00001 0.00034 0.00097 35384.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39377 0.00001
2 Stretch 1 6 1.39369 -0.00002
3 Stretch 1 9 1.08120 -0.00000
4 Stretch 2 3 1.38808 -0.00002
5 Stretch 2 10 1.08351 -0.00000
6 Stretch 3 4 1.41429 0.00001
7 Stretch 3 11 1.08315 0.00000
8 Stretch 4 5 1.41418 -0.00003
9 Stretch 4 7 1.31161 0.00001
10 Stretch 4 8 3.29189 0.00001
11 Stretch 5 6 1.38816 0.00002
12 Stretch 5 12 1.08314 -0.00000
13 Stretch 6 13 1.08351 0.00000
14 Stretch 7 8 1.98028 -0.00000
15 Bend 1 2 3 120.99228 -0.00000
16 Bend 1 2 10 119.71691 -0.00000
17 Bend 1 6 5 120.99527 0.00000
18 Bend 1 6 13 119.72396 0.00000
19 Bend 2 1 6 118.49243 0.00000
20 Bend 2 1 9 120.75006 -0.00000
21 Bend 2 3 4 121.43807 -0.00000
22 Bend 2 3 11 120.49887 0.00001
23 Bend 3 2 10 119.29081 0.00000
24 Bend 3 4 5 116.64598 -0.00000
25 Bend 3 4 7 121.67290 -0.00000
26 Bend 3 4 8 121.66287 -0.00000
27 Bend 4 3 11 118.06306 -0.00001
28 Bend 4 5 6 121.43597 0.00000
29 Bend 4 5 12 118.08584 0.00001
30 Bend 4 7 8 179.94238 -0.00000
31 Bend 4 8 7 0.02296 0.00000
32 Bend 5 4 7 121.68112 0.00000
33 Bend 5 4 8 121.69115 0.00000
34 Bend 5 6 13 119.28077 -0.00001
35 Bend 6 1 9 120.75751 0.00000
36 Bend 6 5 12 120.47819 -0.00001
37 Bend 7 4 8 0.03466 0.00000
38 Torsion 1 2 3 4 -0.00501 -0.00000
39 Torsion 1 2 3 11 179.99250 -0.00000
40 Torsion 1 6 5 4 0.00542 0.00000
41 Torsion 1 6 5 12 -179.99787 0.00000
42 Torsion 2 1 6 5 -0.00325 -0.00000
43 Torsion 2 1 6 13 -179.99650 0.00000
44 Torsion 2 3 4 5 0.00676 0.00000
45 Torsion 2 3 4 7 -179.99521 0.00000
46 Torsion 2 3 4 8 179.96581 -0.00000
47 Torsion 3 2 1 6 0.00305 0.00000
48 Torsion 3 2 1 9 179.99512 -0.00000
49 Torsion 3 4 5 6 -0.00696 -0.00000
50 Torsion 3 4 5 12 179.99626 -0.00000
51 Torsion 3 4 7 8 -73.17865 0.00000
52 Torsion 3 4 8 7 106.84181 0.00000
53 Torsion 4 3 2 10 179.99525 -0.00000
54 Torsion 4 5 6 13 179.99870 -0.00000
55 Torsion 5 4 3 11 -179.99081 0.00000
56 Torsion 5 4 7 8 106.81929 -0.00000
57 Torsion 5 4 8 7 -73.20120 -0.00000
58 Torsion 5 6 1 9 -179.99532 0.00000
59 Torsion 6 1 2 10 -179.99721 0.00000
60 Torsion 6 5 4 7 179.99500 -0.00000
61 Torsion 6 5 4 8 -179.96600 0.00000
62 Torsion 7 4 3 11 0.00723 0.00000
63 Torsion 7 4 5 12 -0.00178 -0.00000
64 Torsion 8 4 3 11 -0.03175 0.00000
65 Torsion 8 4 5 12 0.03721 0.00000
66 Torsion 9 1 2 10 -0.00514 -0.00000
67 Torsion 9 1 6 13 0.01143 0.00000
68 Torsion 10 2 3 11 -0.00725 -0.00000
69 Torsion 12 5 6 13 -0.00459 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 38 -469.30322910 -6.7D-08 0.00003 0.00001 0.00034 0.00097 35384.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39377 0.00001
2 Stretch 1 6 1.39369 -0.00002
3 Stretch 1 9 1.08120 -0.00000
4 Stretch 2 3 1.38808 -0.00002
5 Stretch 2 10 1.08351 -0.00000
6 Stretch 3 4 1.41429 0.00001
7 Stretch 3 11 1.08315 0.00000
8 Stretch 4 5 1.41418 -0.00003
9 Stretch 4 7 1.31161 0.00001
10 Stretch 4 8 3.29189 0.00001
11 Stretch 5 6 1.38816 0.00002
12 Stretch 5 12 1.08314 -0.00000
13 Stretch 6 13 1.08351 0.00000
14 Stretch 7 8 1.98028 -0.00000
15 Bend 1 2 3 120.99228 -0.00000
16 Bend 1 2 10 119.71691 -0.00000
17 Bend 1 6 5 120.99527 0.00000
18 Bend 1 6 13 119.72396 0.00000
19 Bend 2 1 6 118.49243 0.00000
20 Bend 2 1 9 120.75006 -0.00000
21 Bend 2 3 4 121.43807 -0.00000
22 Bend 2 3 11 120.49887 0.00001
23 Bend 3 2 10 119.29081 0.00000
24 Bend 3 4 5 116.64598 -0.00000
25 Bend 3 4 7 121.67290 -0.00000
26 Bend 3 4 8 121.66287 -0.00000
27 Bend 4 3 11 118.06306 -0.00001
28 Bend 4 5 6 121.43597 0.00000
29 Bend 4 5 12 118.08584 0.00001
30 Bend 4 7 8 179.94238 -0.00000
31 Bend 4 8 7 0.02296 0.00000
32 Bend 5 4 7 121.68112 0.00000
33 Bend 5 4 8 121.69115 0.00000
34 Bend 5 6 13 119.28077 -0.00001
35 Bend 6 1 9 120.75751 0.00000
36 Bend 6 5 12 120.47819 -0.00001
37 Bend 7 4 8 0.03466 0.00000
38 Torsion 1 2 3 4 -0.00501 -0.00000
39 Torsion 1 2 3 11 179.99250 -0.00000
40 Torsion 1 6 5 4 0.00542 0.00000
41 Torsion 1 6 5 12 -179.99787 0.00000
42 Torsion 2 1 6 5 -0.00325 -0.00000
43 Torsion 2 1 6 13 -179.99650 0.00000
44 Torsion 2 3 4 5 0.00676 0.00000
45 Torsion 2 3 4 7 -179.99521 0.00000
46 Torsion 2 3 4 8 179.96581 -0.00000
47 Torsion 3 2 1 6 0.00305 0.00000
48 Torsion 3 2 1 9 179.99512 -0.00000
49 Torsion 3 4 5 6 -0.00696 -0.00000
50 Torsion 3 4 5 12 179.99626 -0.00000
51 Torsion 3 4 7 8 -73.17865 0.00000
52 Torsion 3 4 8 7 106.84181 0.00000
53 Torsion 4 3 2 10 179.99525 -0.00000
54 Torsion 4 5 6 13 179.99870 -0.00000
55 Torsion 5 4 3 11 -179.99081 0.00000
56 Torsion 5 4 7 8 106.81929 -0.00000
57 Torsion 5 4 8 7 -73.20120 -0.00000
58 Torsion 5 6 1 9 -179.99532 0.00000
59 Torsion 6 1 2 10 -179.99721 0.00000
60 Torsion 6 5 4 7 179.99500 -0.00000
61 Torsion 6 5 4 8 -179.96600 0.00000
62 Torsion 7 4 3 11 0.00723 0.00000
63 Torsion 7 4 5 12 -0.00178 -0.00000
64 Torsion 8 4 3 11 -0.03175 0.00000
65 Torsion 8 4 5 12 0.03721 0.00000
66 Torsion 9 1 2 10 -0.00514 -0.00000
67 Torsion 9 1 6 13 0.01143 0.00000
68 Torsion 10 2 3 11 -0.00725 -0.00000
69 Torsion 12 5 6 13 -0.00459 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.15627296 -0.10857283 1.03432886
2 C 6.0000 -1.56666502 1.12036484 0.74335477
3 C 6.0000 -0.29718207 1.19002770 0.18629429
4 C 6.0000 0.44492034 0.02225997 -0.10666197
5 C 6.0000 -0.17179038 -1.21377313 0.19630796
6 C 6.0000 -1.44195349 -1.27182714 0.75335729
7 O 8.0000 1.64479601 0.08271968 -0.63293060
8 Na 11.0000 3.45558763 0.17453077 -1.42924503
9 H 1.0000 -3.14531747 -0.15826882 1.46829351
10 H 1.0000 -2.10427425 2.03725972 0.95375179
11 H 1.0000 0.15337553 2.14943322 -0.03673823
12 H 1.0000 0.37590181 -2.12317023 -0.01868749
13 H 1.0000 -1.88130134 -2.23794892 0.97147369
Atomic Mass
-----------
C 12.000000
O 15.994910
Na 22.989800
H 1.007825
Effective nuclear repulsion energy (a.u.) 334.9502831314
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
25.3876272837 1.2845929528 -1.1435860203
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.39377 0.00610
2 Stretch 1 6 1.39369 0.00603
3 Stretch 1 9 1.08120 -0.00460
4 Stretch 2 3 1.38808 -0.01360
5 Stretch 2 10 1.08351 -0.00154
6 Stretch 3 4 1.41429 0.00856
7 Stretch 3 11 1.08315 -0.00865
8 Stretch 4 5 1.41418 0.00840
9 Stretch 4 7 1.31161 0.03362
10 Stretch 4 8 3.29189 0.92376
11 Stretch 5 6 1.38816 -0.01351
12 Stretch 5 12 1.08314 -0.00864
13 Stretch 6 13 1.08351 -0.00149
14 Stretch 7 8 1.98028 -0.16599
15 Bend 1 2 3 120.99228 1.10252
16 Bend 1 2 10 119.71691 -0.70739
17 Bend 1 6 5 120.99527 1.10729
18 Bend 1 6 13 119.72396 -0.70232
19 Bend 2 1 6 118.49243 -0.83527
20 Bend 2 1 9 120.75006 0.42730
21 Bend 2 3 4 121.43807 -1.32506
22 Bend 2 3 11 120.49887 2.40959
23 Bend 3 2 10 119.29081 -0.39099
24 Bend 3 4 5 116.64598 1.42288
25 Bend 3 4 7 121.67290 -0.66665
26 Bend 3 4 8 121.66287 19.58361
27 Bend 4 3 11 118.06306 -1.08416
28 Bend 4 5 6 121.43597 -1.32793
29 Bend 4 5 12 118.08584 -1.06013
30 Bend 4 7 8 179.94238 96.55460
31 Bend 4 8 7 0.02296 -32.39357
32 Bend 5 4 7 121.68112 -0.64917
33 Bend 5 4 8 121.69115 19.91712
34 Bend 5 6 13 119.28077 -0.40068
35 Bend 6 1 9 120.75751 0.43532
36 Bend 6 5 12 120.47819 2.38839
37 Bend 7 4 8 0.03466 -64.16103
38 Torsion 1 2 3 4 -0.00501 -1.05037
39 Torsion 1 2 3 11 179.99250 -1.27920
40 Torsion 1 6 5 4 0.00542 1.10228
41 Torsion 1 6 5 12 -179.99787 1.31205
42 Torsion 2 1 6 5 -0.00325 1.92852
43 Torsion 2 1 6 13 -179.99650 2.69069
44 Torsion 2 3 4 5 0.00676 3.82838
45 Torsion 2 3 4 7 -179.99521 7.50886
46 Torsion 2 3 4 8 179.96581 74.42925
47 Torsion 3 2 1 6 0.00305 -1.95348
48 Torsion 3 2 1 9 179.99512 -0.06546
49 Torsion 3 4 5 6 -0.00696 -3.85434
50 Torsion 3 4 5 12 179.99626 -4.06633
51 Torsion 3 4 7 8 -73.17865 15.04397
52 Torsion 3 4 8 7 106.84181 -13.43412
53 Torsion 4 3 2 10 179.99525 -0.31283
54 Torsion 4 5 6 13 179.99870 0.34580
55 Torsion 5 4 3 11 -179.99081 4.05943
56 Torsion 5 4 7 8 106.81929 18.98482
57 Torsion 5 4 8 7 -73.20120 47.19772
58 Torsion 5 6 1 9 -179.99532 0.04051
59 Torsion 6 1 2 10 -179.99721 -2.69657
60 Torsion 6 5 4 7 179.99500 -7.53444
61 Torsion 6 5 4 8 -179.96600 -74.27263
62 Torsion 7 4 3 11 0.00723 7.73991
63 Torsion 7 4 5 12 -0.00178 -7.74644
64 Torsion 8 4 3 11 -0.03175 74.66031
65 Torsion 8 4 5 12 0.03721 -74.48463
66 Torsion 9 1 2 10 -0.00514 -0.80855
67 Torsion 9 1 6 13 0.01143 0.80268
68 Torsion 10 2 3 11 -0.00725 -0.54166
69 Torsion 12 5 6 13 -0.00459 0.55557
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.63384 | 1.39377
3 C | 2 C | 2.62308 | 1.38808
4 C | 3 C | 2.67262 | 1.41429
5 C | 4 C | 2.67241 | 1.41418
6 C | 1 C | 2.63368 | 1.39369
6 C | 5 C | 2.62324 | 1.38816
7 O | 4 C | 2.47858 | 1.31161
8 Na | 7 O | 3.74219 | 1.98028
9 H | 1 C | 2.04318 | 1.08120
10 H | 2 C | 2.04753 | 1.08351
11 H | 3 C | 2.04685 | 1.08315
12 H | 5 C | 2.04684 | 1.08314
13 H | 6 C | 2.04754 | 1.08351
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 118.49
2 C | 1 C | 9 H | 120.75
6 C | 1 C | 9 H | 120.76
1 C | 2 C | 3 C | 120.99
1 C | 2 C | 10 H | 119.72
3 C | 2 C | 10 H | 119.29
2 C | 3 C | 4 C | 121.44
2 C | 3 C | 11 H | 120.50
4 C | 3 C | 11 H | 118.06
3 C | 4 C | 5 C | 116.65
3 C | 4 C | 7 O | 121.67
5 C | 4 C | 7 O | 121.68
4 C | 5 C | 6 C | 121.44
4 C | 5 C | 12 H | 118.09
6 C | 5 C | 12 H | 120.48
1 C | 6 C | 5 C | 121.00
1 C | 6 C | 13 H | 119.72
5 C | 6 C | 13 H | 119.28
4 C | 7 O | 8 Na | 179.94
------------------------------------------------------------------------------
number of included internuclear angles: 19
==============================================================================
Task times cpu: 35299.5s wall: 35384.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70063E-07
Largest S eigenvalue : 6.29496E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.29D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 35300.5
Time prior to 1st pass: 35300.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251274
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -469.3032291071 -8.04D+02 1.49D-07 1.27D-09 35364.6
d= 0,ls=0.0,diis 2 -469.3032291070 1.40D-10 8.61D-08 2.03D-09 35428.6
Total DFT energy = -469.303229106974
One electron energy = -1310.639103921487
Coulomb energy = 564.010523493005
Exchange-Corr. energy = -57.624931809878
Nuclear repulsion energy = 334.950283131386
Numeric. integr. density = 60.000005565905
Total iterative time = 128.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.246553D+00
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658519 8 Na s 207 0.455467 8 Na s
205 -0.276326 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.183438D+00
MO Center= 3.5D+00, 1.7D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.581209 8 Na pz 212 0.433771 8 Na pz
213 0.254579 8 Na px 210 0.189997 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.183324D+00
MO Center= 3.5D+00, 1.7D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.633686 8 Na py 211 0.473085 8 Na py
Vector 12 Occ=2.000000D+00 E=-1.181505D+00
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.576065 8 Na px 210 0.431626 8 Na px
215 -0.253108 8 Na pz 212 -0.189646 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.371684D-01
MO Center= 1.3D+00, 6.4D-02, -4.7D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.474389 7 O s 184 0.372686 7 O s
93 0.200392 4 C s 176 -0.163850 7 O s
Vector 14 Occ=2.000000D+00 E=-7.960245D-01
MO Center= -1.0D+00, -5.2D-02, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.234846 2 C s 151 0.234844 6 C s
6 0.232829 1 C s 64 0.180143 3 C s
122 0.180134 5 C s
Vector 15 Occ=2.000000D+00 E=-6.995473D-01
MO Center= -8.7D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254537 2 C s 151 -0.254508 6 C s
64 0.246900 3 C s 122 -0.246918 5 C s
Vector 16 Occ=2.000000D+00 E=-6.740772D-01
MO Center= -8.4D-01, -4.2D-02, 4.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.289476 1 C s 93 -0.227343 4 C s
64 -0.191423 3 C s 122 -0.191419 5 C s
180 0.164230 7 O s
Vector 17 Occ=2.000000D+00 E=-5.606768D-01
MO Center= -7.7D-01, -3.9D-02, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.207242 2 C s 151 -0.207241 6 C s
64 -0.203400 3 C s 122 0.203358 5 C s
Vector 18 Occ=2.000000D+00 E=-5.402591D-01
MO Center= -8.1D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.240736 4 C s 6 0.218762 1 C s
Vector 19 Occ=2.000000D+00 E=-4.664542D-01
MO Center= -1.0D+00, -5.1D-02, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146523 1 C px 242 -0.133357 9 H s
Vector 20 Occ=2.000000D+00 E=-4.162463D-01
MO Center= -3.0D-01, -1.6D-02, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.171708 7 O px 93 0.159630 4 C s
Vector 21 Occ=2.000000D+00 E=-4.143127D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185438 4 C py 8 0.168907 1 C py
152 0.154608 6 C px
Vector 22 Occ=2.000000D+00 E=-3.797572D-01
MO Center= -1.2D-01, -6.1D-03, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.205014 7 O px 94 0.186958 4 C px
185 -0.185249 7 O px
Vector 23 Occ=2.000000D+00 E=-3.753209D-01
MO Center= -9.1D-01, -4.6D-02, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153512 6 C py
Vector 24 Occ=2.000000D+00 E=-3.456778D-01
MO Center= 1.6D-01, 8.0D-03, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.197520 4 C pz 183 0.185117 7 O pz
187 0.170722 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.184263D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167014 1 C px 152 -0.152114 6 C px
Vector 26 Occ=2.000000D+00 E=-3.070822D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.181211 1 C py 37 -0.154115 2 C py
153 -0.150338 6 C py
Vector 27 Occ=2.000000D+00 E=-2.784955D-01
MO Center= -4.0D-01, -2.0D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.225166 7 O pz 187 0.217011 7 O pz
9 -0.173370 1 C pz 179 0.155961 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.141989D-01
MO Center= 1.3D+00, 6.3D-02, -4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.386778 7 O py 182 0.375373 7 O py
99 -0.272017 4 C py 178 0.263294 7 O py
190 0.157875 7 O py
Vector 29 Occ=2.000000D+00 E=-2.104481D-01
MO Center= -8.8D-01, -4.4D-02, 4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.185221 2 C pz 154 -0.185222 6 C pz
67 0.181497 3 C pz 125 -0.181478 5 C pz
42 0.155686 2 C pz 158 -0.155699 6 C pz
71 0.152892 3 C pz 129 -0.152885 5 C pz
Vector 30 Occ=2.000000D+00 E=-1.598868D-01
MO Center= -1.7D-01, -8.5D-03, 1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.226474 7 O pz 183 0.218216 7 O pz
9 0.185903 1 C pz 13 0.179713 1 C pz
179 0.151590 7 O pz
Vector 31 Occ=0.000000D+00 E=-7.662479D-02
MO Center= 4.3D+00, 2.2D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 1.092318 8 Na s 209 0.381635 8 Na s
207 -0.208754 8 Na s 97 -0.175591 4 C s
189 -0.175032 7 O px
Vector 32 Occ=0.000000D+00 E=-8.889993D-03
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.256218 2 C s 159 -1.255017 6 C s
264 -0.837421 11 H s 274 0.837443 12 H s
74 0.780373 3 C py 132 0.757798 5 C py
72 0.735703 3 C s 130 -0.736347 5 C s
16 -0.696232 1 C py 45 -0.697434 2 C py
Vector 33 Occ=0.000000D+00 E=-8.244222D-03
MO Center= 3.7D+00, 1.9D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.388391 8 Na pz 221 0.348655 8 Na pz
228 0.318906 8 Na pz 104 -0.302891 4 C pz
222 0.170221 8 Na px 219 0.152448 8 Na px
Vector 34 Occ=0.000000D+00 E=-1.094287D-03
MO Center= 7.1D+00, 3.6D-01, -3.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.017382 1 C s 102 -1.233809 4 C px
101 1.018813 4 C s 209 0.987168 8 Na s
225 -0.963387 8 Na s 226 -0.826683 8 Na px
72 -0.798228 3 C s 130 -0.799347 5 C s
208 0.647248 8 Na s 161 -0.639233 6 C py
Vector 35 Occ=0.000000D+00 E= 6.299930D-03
MO Center= 6.6D-01, 3.3D-02, -2.0D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.900733 1 C s 225 1.130206 8 Na s
102 -1.110293 4 C px 101 1.066333 4 C s
72 -1.030286 3 C s 130 -1.029740 5 C s
43 -0.903320 2 C s 159 -0.903556 6 C s
15 0.741204 1 C px 226 -0.545469 8 Na px
Vector 36 Occ=0.000000D+00 E= 1.828621D-02
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.677305 8 Na py 72 -1.448892 3 C s
130 1.449394 5 C s 223 -1.435269 8 Na py
43 1.089403 2 C s 159 -1.090774 6 C s
73 1.062949 3 C px 131 -1.022437 5 C px
160 -0.920725 6 C px 44 0.886358 2 C px
Vector 37 Occ=0.000000D+00 E= 1.917368D-02
MO Center= 3.5D+00, 1.8D-01, -1.5D+00, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.551839 8 Na pz 224 -1.210939 8 Na pz
226 0.680648 8 Na px 222 -0.531846 8 Na px
104 0.266062 4 C pz
Vector 38 Occ=0.000000D+00 E= 2.375509D-02
MO Center= 9.6D-01, 4.8D-02, -3.4D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.336993 1 C s 102 -2.031506 4 C px
222 -1.738196 8 Na px 244 -1.451064 9 H s
72 -1.374574 3 C s 130 -1.373839 5 C s
45 1.196952 2 C py 161 -1.170754 6 C py
209 1.118491 8 Na s 254 -1.049357 10 H s
Vector 39 Occ=0.000000D+00 E= 3.067718D-02
MO Center= -8.3D-01, -4.1D-02, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.584596 3 C pz 133 0.584313 5 C pz
46 0.564199 2 C pz 162 -0.564088 6 C pz
42 0.260992 2 C pz 158 -0.261009 6 C pz
71 -0.257382 3 C pz 129 0.257348 5 C pz
73 -0.255964 3 C px 131 0.255928 5 C px
Vector 40 Occ=0.000000D+00 E= 3.524845D-02
MO Center= -2.6D-01, -1.1D-02, 2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.945854 2 C s 159 -3.936702 6 C s
264 -3.294719 11 H s 274 3.294630 12 H s
254 -3.084581 10 H s 284 3.079496 13 H s
16 -2.675455 1 C py 72 2.503361 3 C s
130 -2.502570 5 C s 44 -2.437448 2 C px
Vector 41 Occ=0.000000D+00 E= 3.671481D-02
MO Center= 1.2D+00, 6.1D-02, -4.6D-01, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.261609 1 C s 244 -3.053702 9 H s
254 -2.161177 10 H s 284 -2.168457 13 H s
159 1.862674 6 C s 43 1.849142 2 C s
222 1.746522 8 Na px 226 -1.730132 8 Na px
45 1.606200 2 C py 161 -1.586188 6 C py
Vector 42 Occ=0.000000D+00 E= 4.771724D-02
MO Center= -3.2D-01, -1.6D-02, 2.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.626652 4 C s 14 8.419334 1 C s
15 6.257854 1 C px 43 -5.576773 2 C s
159 -5.585485 6 C s 264 -5.404244 11 H s
274 -5.400899 12 H s 244 5.230971 9 H s
74 4.247526 3 C py 132 -4.109736 5 C py
Vector 43 Occ=0.000000D+00 E= 5.159943D-02
MO Center= -6.0D-01, -3.0D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.772178 1 C pz 224 0.499158 8 Na pz
104 0.474593 4 C pz 46 -0.396481 2 C pz
162 -0.397542 6 C pz 100 0.357399 4 C pz
15 0.343541 1 C px 133 -0.303751 5 C pz
75 -0.301807 3 C pz 13 0.298225 1 C pz
Vector 44 Occ=0.000000D+00 E= 5.865557D-02
MO Center= -6.8D-01, -3.4D-02, 3.9D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.998622 2 C s 159 -9.991194 6 C s
264 -7.344040 11 H s 274 7.342282 12 H s
131 -6.979889 5 C px 73 6.543866 3 C px
103 -6.417192 4 C py 254 5.534831 10 H s
284 -5.531419 13 H s 44 4.937253 2 C px
Vector 45 Occ=0.000000D+00 E= 6.207721D-02
MO Center= 2.3D+00, 1.2D-01, -9.4D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.487711 1 C s 101 6.252834 4 C s
102 -5.483950 4 C px 244 4.278862 9 H s
15 4.223452 1 C px 72 -4.190332 3 C s
130 -4.191595 5 C s 254 -3.590054 10 H s
284 -3.596858 13 H s 161 -3.506621 6 C py
Vector 46 Occ=0.000000D+00 E= 7.941279D-02
MO Center= 3.9D+00, 2.0D-01, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -2.812106 8 Na py 43 2.627334 2 C s
159 -2.618992 6 C s 72 -1.795073 3 C s
130 1.788144 5 C s 220 1.667753 8 Na py
73 1.483453 3 C px 227 1.395543 8 Na py
131 -1.376257 5 C px 132 -1.085141 5 C py
Vector 47 Occ=0.000000D+00 E= 8.122329D-02
MO Center= 3.5D+00, 1.8D-01, -1.4D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 2.335236 8 Na pz 221 -1.470016 8 Na pz
228 -1.228075 8 Na pz 222 1.023825 8 Na px
219 -0.642011 8 Na px 104 -0.603088 4 C pz
226 -0.538364 8 Na px 191 0.320350 7 O pz
102 -0.262868 4 C px 75 0.190579 3 C pz
Vector 48 Occ=0.000000D+00 E= 8.183631D-02
MO Center= 7.5D-02, 3.3D-03, 5.6D-02, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.754216 1 C s 254 -5.571283 10 H s
284 -5.572340 13 H s 244 5.349879 9 H s
72 -5.037596 3 C s 130 -5.041705 5 C s
264 4.656201 11 H s 274 4.657143 12 H s
45 4.424901 2 C py 161 -4.422325 6 C py
Vector 49 Occ=0.000000D+00 E= 9.346309D-02
MO Center= 3.4D-01, 1.7D-02, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.813029 1 C s 102 -7.280982 4 C px
72 -5.692403 3 C s 130 -5.700565 5 C s
131 3.320410 5 C px 73 3.230836 3 C px
104 3.195282 4 C pz 43 -2.757913 2 C s
159 -2.759582 6 C s 208 2.549920 8 Na s
Vector 50 Occ=0.000000D+00 E= 9.665907D-02
MO Center= -1.2D+00, -5.8D-02, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.777203 1 C pz 133 0.476029 5 C pz
75 0.472748 3 C pz 224 -0.441700 8 Na pz
15 0.336680 1 C px 221 0.292605 8 Na pz
73 0.215316 3 C px 104 -0.214442 4 C pz
131 0.207374 5 C px 42 -0.204491 2 C pz
Vector 51 Occ=0.000000D+00 E= 1.052335D-01
MO Center= 3.2D+00, 1.6D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.910518 1 C s 101 13.607660 4 C s
43 -7.227775 2 C s 159 -7.223514 6 C s
102 -6.912782 4 C px 72 -5.802466 3 C s
130 -5.797250 5 C s 209 3.968388 8 Na s
15 3.660314 1 C px 161 -3.224237 6 C py
Vector 52 Occ=0.000000D+00 E= 1.111197D-01
MO Center= -3.7D-01, -1.9D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.825704 3 C pz 133 -0.824980 5 C pz
46 0.448569 2 C pz 162 -0.449007 6 C pz
73 0.361519 3 C px 131 -0.360905 5 C px
239 0.309887 8 Na dyz 71 -0.247712 3 C pz
129 0.247671 5 C pz 44 0.197345 2 C px
Vector 53 Occ=0.000000D+00 E= 1.217178D-01
MO Center= 1.1D-01, 5.5D-03, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.157761 2 C pz 162 1.157820 6 C pz
75 -0.987683 3 C pz 133 -0.988291 5 C pz
224 0.593345 8 Na pz 104 -0.556234 4 C pz
191 0.550128 7 O pz 44 0.505799 2 C px
160 0.507712 6 C px 237 0.480262 8 Na dxz
Vector 54 Occ=0.000000D+00 E= 1.306156D-01
MO Center= -7.8D-01, -4.0D-02, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -3.446980 6 C px 44 3.424901 2 C px
103 -3.073843 4 C py 72 -2.796961 3 C s
130 2.800441 5 C s 43 2.216531 2 C s
159 -2.199838 6 C s 254 1.548184 10 H s
284 -1.543752 13 H s 46 -1.508713 2 C pz
Vector 55 Occ=0.000000D+00 E= 1.363992D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.867898 4 C s 43 -19.700651 2 C s
159 -19.708660 6 C s 15 8.148283 1 C px
132 -7.577013 5 C py 14 7.180005 1 C s
244 7.214452 9 H s 74 6.968074 3 C py
73 -6.478222 3 C px 131 -5.716521 5 C px
Vector 56 Occ=0.000000D+00 E= 1.464743D-01
MO Center= -4.0D-01, -3.5D-02, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 48.716456 1 C s 101 29.038251 4 C s
72 -19.717974 3 C s 130 -19.644059 5 C s
102 -13.480287 4 C px 43 -13.036634 2 C s
159 -13.043143 6 C s 15 12.702220 1 C px
45 10.926983 2 C py 161 -10.867341 6 C py
Vector 57 Occ=0.000000D+00 E= 1.469702D-01
MO Center= 5.0D-01, 2.6D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.676737 2 C pz 162 -1.675857 6 C pz
75 -1.308933 3 C pz 133 1.296901 5 C pz
239 -0.898230 8 Na dyz 44 0.732183 2 C px
160 -0.726925 6 C px 131 0.570345 5 C px
73 -0.556275 3 C px 236 -0.392549 8 Na dxy
Vector 58 Occ=0.000000D+00 E= 1.479682D-01
MO Center= -1.4D+00, -4.8D-02, 7.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.914211 1 C py 44 8.858754 2 C px
160 -8.475995 6 C px 130 8.281779 5 C s
72 -8.183177 3 C s 254 7.208114 10 H s
284 -7.149785 13 H s 159 4.742839 6 C s
43 -4.699475 2 C s 132 -4.650162 5 C py
Vector 59 Occ=0.000000D+00 E= 1.486090D-01
MO Center= -2.1D+00, -1.1D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.860617 1 C px 244 7.926406 9 H s
159 -6.004880 6 C s 43 -5.962956 2 C s
101 5.077154 4 C s 130 -4.728652 5 C s
72 -4.678192 3 C s 14 4.589832 1 C s
17 -3.886761 1 C pz 74 3.813268 3 C py
Vector 60 Occ=0.000000D+00 E= 1.575332D-01
MO Center= -3.3D-01, -1.5D-02, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.159821 2 C s 159 -46.151879 6 C s
131 -25.273930 5 C px 73 24.984692 3 C px
103 -21.354781 4 C py 72 -19.005381 3 C s
130 19.013767 5 C s 44 16.689110 2 C px
160 -16.253095 6 C px 75 -11.035814 3 C pz
Vector 61 Occ=0.000000D+00 E= 1.602208D-01
MO Center= 2.5D-01, 1.1D-02, -1.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.844023 1 C s 15 9.649233 1 C px
101 8.430081 4 C s 264 -7.306004 11 H s
274 -7.313529 12 H s 131 6.738610 5 C px
73 6.257132 3 C px 244 5.788587 9 H s
102 -5.104146 4 C px 74 4.690070 3 C py
Vector 62 Occ=0.000000D+00 E= 1.602914D-01
MO Center= -7.4D-01, -3.7D-02, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.754793 4 C pz 17 2.434142 1 C pz
75 -1.436294 3 C pz 133 -1.425833 5 C pz
15 1.278604 1 C px 46 -1.176483 2 C pz
162 -1.167265 6 C pz 102 1.095009 4 C px
160 -0.552109 6 C px 44 -0.541997 2 C px
Vector 63 Occ=0.000000D+00 E= 1.686350D-01
MO Center= -6.9D-01, -3.5D-02, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -3.169039 3 C py 43 3.116856 2 C s
159 -3.104906 6 C s 132 -2.986909 5 C py
103 2.763589 4 C py 68 -2.046034 3 C s
126 2.045283 5 C s 131 1.966856 5 C px
73 -1.637846 3 C px 39 -1.528389 2 C s
Vector 64 Occ=0.000000D+00 E= 1.702945D-01
MO Center= -5.5D-01, -2.9D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.969337 4 C pz 75 -4.829216 3 C pz
133 -4.832317 5 C pz 46 4.220525 2 C pz
162 4.223407 6 C pz 17 -4.172956 1 C pz
102 2.615801 4 C px 73 -2.120799 3 C px
131 -2.120152 5 C px 44 1.847119 2 C px
Vector 65 Occ=0.000000D+00 E= 1.836922D-01
MO Center= -5.5D-01, -3.3D-02, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 10.242609 3 C py 132 9.848907 5 C py
161 -9.502455 6 C py 45 -9.151581 2 C py
103 -8.327680 4 C py 264 -7.299451 11 H s
274 7.311624 12 H s 254 5.096910 10 H s
284 -5.111952 13 H s 43 5.052189 2 C s
Vector 66 Occ=0.000000D+00 E= 1.871148D-01
MO Center= -3.3D-01, -1.2D-02, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.565409 1 C s 101 -15.012984 4 C s
72 -11.330024 3 C s 130 -11.325378 5 C s
45 9.366193 2 C py 161 -8.656506 6 C py
132 8.089563 5 C py 43 7.930874 2 C s
159 7.899631 6 C s 74 -7.623246 3 C py
Vector 67 Occ=0.000000D+00 E= 1.923682D-01
MO Center= 1.5D+00, 7.5D-02, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.811188 3 C pz 133 -1.807149 5 C pz
46 -1.593527 2 C pz 162 1.592582 6 C pz
239 -1.299446 8 Na dyz 73 0.785510 3 C px
131 -0.784813 5 C px 44 -0.708351 2 C px
160 0.704638 6 C px 236 -0.567794 8 Na dxy
Vector 68 Occ=0.000000D+00 E= 1.962517D-01
MO Center= -1.7D+00, -8.7D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.013951 4 C s 14 -14.525849 1 C s
44 -11.550077 2 C px 160 -11.239265 6 C px
15 8.867908 1 C px 244 8.185468 9 H s
43 -8.100645 2 C s 159 -8.073595 6 C s
254 -8.057198 10 H s 284 -8.059410 13 H s
Vector 69 Occ=0.000000D+00 E= 2.196206D-01
MO Center= -1.7D-01, -8.1D-03, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 62.269730 1 C s 72 -29.774395 3 C s
130 -29.758904 5 C s 45 12.302153 2 C py
161 -11.287298 6 C py 160 10.761400 6 C px
15 10.086701 1 C px 44 9.531088 2 C px
73 7.932828 3 C px 131 7.527560 5 C px
Vector 70 Occ=0.000000D+00 E= 2.264305D-01
MO Center= -1.2D+00, -6.0D-02, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.643071 2 C s 159 -74.675758 6 C s
16 -32.514002 1 C py 103 -23.031565 4 C py
45 -15.513363 2 C py 161 -14.568129 6 C py
72 12.647304 3 C s 130 -12.608238 5 C s
131 -12.081425 5 C px 73 11.976514 3 C px
Vector 71 Occ=0.000000D+00 E= 2.321121D-01
MO Center= -4.8D-01, -2.4D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.650171 1 C pz 46 -3.593826 2 C pz
162 -3.596360 6 C pz 75 2.897695 3 C pz
133 2.893789 5 C pz 104 -1.905581 4 C pz
15 1.616515 1 C px 44 -1.573302 2 C px
160 -1.564917 6 C px 131 1.274809 5 C px
Vector 72 Occ=0.000000D+00 E= 2.414321D-01
MO Center= -7.2D-01, -3.7D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 64.323309 3 C s 130 -64.467435 5 C s
16 -48.590368 1 C py 160 45.699331 6 C px
44 -44.027685 2 C px 73 -36.526463 3 C px
131 35.635351 5 C px 43 -29.035214 2 C s
159 28.966970 6 C s 103 27.087731 4 C py
Vector 73 Occ=0.000000D+00 E= 2.431751D-01
MO Center= 1.7D+00, 8.4D-02, -6.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 72.578047 1 C s 101 43.865782 4 C s
72 -33.792077 3 C s 130 -33.529501 5 C s
159 -26.488644 6 C s 43 -26.337322 2 C s
102 -22.711759 4 C px 15 12.697641 1 C px
45 12.375348 2 C py 161 -11.920865 6 C py
Vector 74 Occ=0.000000D+00 E= 2.532954D-01
MO Center= 7.3D-01, 3.7D-02, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 88.546760 4 C s 43 -43.921590 2 C s
159 -43.832481 6 C s 73 -19.955857 3 C px
131 -18.243587 5 C px 132 -16.668670 5 C py
160 -15.726941 6 C px 44 -15.222089 2 C px
74 14.777748 3 C py 133 8.371714 5 C pz
Vector 75 Occ=0.000000D+00 E= 2.550079D-01
MO Center= 1.8D+00, 9.0D-02, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 4.869429 4 C pz 75 -3.328529 3 C pz
133 -3.330359 5 C pz 102 2.276850 4 C px
46 1.777837 2 C pz 162 1.780104 6 C pz
17 -1.597429 1 C pz 101 -1.437802 4 C s
237 1.325758 8 Na dxz 131 -1.121948 5 C px
Vector 76 Occ=0.000000D+00 E= 2.621886D-01
MO Center= -2.3D-01, -1.1D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.004350 1 C s 102 -4.961939 4 C px
264 -4.167184 11 H s 274 -4.163400 12 H s
101 3.145301 4 C s 74 3.019727 3 C py
131 2.992353 5 C px 244 -2.946511 9 H s
132 -2.734990 5 C py 73 2.710630 3 C px
Vector 77 Occ=0.000000D+00 E= 2.877965D-01
MO Center= 1.9D+00, 9.6D-02, -7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 61.025784 1 C s 101 29.731553 4 C s
72 -24.797074 3 C s 130 -24.887032 5 C s
102 -22.334674 4 C px 43 -16.188793 2 C s
159 -16.214974 6 C s 15 13.985453 1 C px
131 12.663494 5 C px 73 11.960204 3 C px
Vector 78 Occ=0.000000D+00 E= 3.036980D-01
MO Center= -4.3D-01, -2.1D-02, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 40.985358 1 C py 72 -39.530759 3 C s
130 39.502004 5 C s 160 -29.892364 6 C px
44 28.488600 2 C px 43 -23.618678 2 C s
159 23.602262 6 C s 45 14.941810 2 C py
132 -13.214793 5 C py 46 -12.860809 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.132560D-01
MO Center= -1.4D+00, -7.1D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.894516 1 C s 101 -30.696007 4 C s
130 -20.681262 5 C s 72 -20.553768 3 C s
43 17.097198 2 C s 159 17.109597 6 C s
45 15.005090 2 C py 73 14.535845 3 C px
160 14.159620 6 C px 161 -13.687046 6 C py
Vector 80 Occ=0.000000D+00 E= 3.185157D-01
MO Center= 1.8D+00, 9.1D-02, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.569789 3 C s 130 -54.536384 5 C s
16 -39.521222 1 C py 160 36.646132 6 C px
44 -34.778238 2 C px 73 -31.557494 3 C px
131 30.349461 5 C px 45 -20.137890 2 C py
43 -18.085993 2 C s 159 18.004545 6 C s
Vector 81 Occ=0.000000D+00 E= 3.246005D-01
MO Center= -1.6D+00, -8.2D-02, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.270933 4 C s 43 -17.346543 2 C s
159 -17.422521 6 C s 15 15.318046 1 C px
14 14.193607 1 C s 244 10.279347 9 H s
72 -8.268663 3 C s 130 -8.197277 5 C s
97 -7.843097 4 C s 44 -7.684731 2 C px
Vector 82 Occ=0.000000D+00 E= 3.279830D-01
MO Center= -1.5D-01, -4.3D-03, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.579209 4 C s 132 -12.034859 5 C py
74 11.684791 3 C py 159 -11.195408 6 C s
43 -11.070486 2 C s 45 -8.974626 2 C py
161 8.765008 6 C py 264 -7.118120 11 H s
274 -7.099468 12 H s 130 6.993340 5 C s
Vector 83 Occ=0.000000D+00 E= 3.313857D-01
MO Center= -7.6D-01, -4.0D-02, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.319419 2 C s 159 -14.280239 6 C s
44 11.626199 2 C px 161 -11.533529 6 C py
160 -10.465337 6 C px 45 -10.397261 2 C py
103 -10.084490 4 C py 254 8.958377 10 H s
284 -8.967237 13 H s 131 -7.033254 5 C px
Vector 84 Occ=0.000000D+00 E= 3.413560D-01
MO Center= 2.1D+00, 1.1D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.248818 7 O pz 221 -2.017979 8 Na pz
189 1.449061 7 O px 237 1.257242 8 Na dxz
224 1.158552 8 Na pz 104 -1.024370 4 C pz
219 -0.880764 8 Na px 100 -0.747257 4 C pz
240 -0.684599 8 Na dzz 235 0.680202 8 Na dxx
Vector 85 Occ=0.000000D+00 E= 3.435186D-01
MO Center= 3.4D-01, 1.6D-02, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.979603 2 C s 159 -45.925587 6 C s
72 -31.819225 3 C s 130 31.807566 5 C s
131 -30.356885 5 C px 73 30.154219 3 C px
103 -27.457231 4 C py 44 24.728728 2 C px
160 -24.663859 6 C px 16 16.777750 1 C py
Vector 86 Occ=0.000000D+00 E= 3.585983D-01
MO Center= 2.3D+00, 1.2D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.392397 1 C s 72 -15.943429 3 C s
130 -15.897676 5 C s 101 12.209364 4 C s
15 7.358583 1 C px 45 7.392477 2 C py
73 7.137255 3 C px 131 7.172862 5 C px
97 6.935769 4 C s 161 -6.940533 6 C py
Vector 87 Occ=0.000000D+00 E= 3.732818D-01
MO Center= -6.4D-01, -3.3D-02, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.583798 1 C s 101 28.059728 4 C s
72 -24.676022 3 C s 130 -24.657501 5 C s
15 22.490961 1 C px 43 -12.687524 2 C s
159 -12.708612 6 C s 45 12.436635 2 C py
161 -12.426332 6 C py 244 10.956631 9 H s
Vector 88 Occ=0.000000D+00 E= 3.859756D-01
MO Center= -9.2D-01, -4.6D-02, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.142691 2 C s 159 -22.126303 6 C s
103 -16.941005 4 C py 131 -16.837248 5 C px
73 15.828154 3 C px 72 -11.854829 3 C s
130 11.876396 5 C s 44 10.523992 2 C px
74 10.500580 3 C py 160 -10.000062 6 C px
Vector 89 Occ=0.000000D+00 E= 4.129147D-01
MO Center= 4.8D-01, 2.5D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.498030 4 C s 14 12.584287 1 C s
188 -5.813232 7 O s 161 -5.256788 6 C py
45 5.156479 2 C py 72 -4.084643 3 C s
130 -4.074375 5 C s 254 -3.719691 10 H s
284 -3.705251 13 H s 10 3.512436 1 C s
Vector 90 Occ=0.000000D+00 E= 4.167437D-01
MO Center= 2.7D+00, 1.4D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.235880 8 Na pz 191 -1.055619 7 O pz
221 -0.767179 8 Na pz 224 0.673767 8 Na pz
104 0.615121 4 C pz 216 0.542596 8 Na px
237 -0.458857 8 Na dxz 189 -0.417156 7 O px
219 -0.361042 8 Na px 228 -0.317663 8 Na pz
Vector 91 Occ=0.000000D+00 E= 4.193139D-01
MO Center= -3.5D-01, -1.8D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.543001 2 C s 159 -10.546260 6 C s
161 -8.178147 6 C py 45 -8.031446 2 C py
68 -4.636507 3 C s 126 4.630675 5 C s
103 -4.365960 4 C py 254 4.247674 10 H s
284 -4.260384 13 H s 39 -2.905294 2 C s
Vector 92 Occ=0.000000D+00 E= 4.359930D-01
MO Center= 2.3D-01, 1.2D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.470739 4 C s 14 18.767082 1 C s
43 -16.253877 2 C s 159 -16.236445 6 C s
102 -10.146703 4 C px 188 -8.945415 7 O s
130 -7.438576 5 C s 72 -7.375126 3 C s
189 6.565004 7 O px 208 -6.393373 8 Na s
Vector 93 Occ=0.000000D+00 E= 4.476450D-01
MO Center= -2.4D-01, -1.2D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.403953 1 C s 101 20.905549 4 C s
102 -9.956834 4 C px 15 8.994027 1 C px
43 -8.936815 2 C s 159 -8.968780 6 C s
72 -8.302313 3 C s 130 -8.235893 5 C s
161 -6.825397 6 C py 45 6.454484 2 C py
Vector 94 Occ=0.000000D+00 E= 4.536513D-01
MO Center= 1.8D+00, 9.1D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.403819 3 C s 130 -28.401517 5 C s
16 -20.070241 1 C py 160 18.626853 6 C px
73 -18.031267 3 C px 44 -17.570716 2 C px
131 17.479609 5 C px 43 -12.290065 2 C s
159 12.284501 6 C s 45 -11.090630 2 C py
Vector 95 Occ=0.000000D+00 E= 4.748833D-01
MO Center= 4.1D-02, 1.9D-03, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.001791 4 C s 14 25.757031 1 C s
102 -17.869668 4 C px 43 -14.839319 2 C s
159 -14.844950 6 C s 72 -9.815866 3 C s
130 -9.797997 5 C s 104 7.837634 4 C pz
161 -5.893670 6 C py 15 5.561278 1 C px
Vector 96 Occ=0.000000D+00 E= 4.877450D-01
MO Center= -6.6D-01, -3.3D-02, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.293706 3 C s 130 -12.290095 5 C s
16 -9.346406 1 C py 160 6.967776 6 C px
44 -6.430305 2 C px 43 6.388174 2 C s
159 -6.388052 6 C s 45 -5.504608 2 C py
39 -5.116739 2 C s 155 5.115319 6 C s
Vector 97 Occ=0.000000D+00 E= 5.124450D-01
MO Center= -1.1D+00, -5.3D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.573793 1 C s 97 8.892364 4 C s
188 -6.180776 7 O s 72 -5.468137 3 C s
130 -5.466769 5 C s 10 -5.075051 1 C s
243 -4.007923 9 H s 244 -3.885836 9 H s
68 3.127229 3 C s 126 3.128695 5 C s
center of mass
--------------
x = 0.59988162 y = 0.03032674 z = -0.09664512
moments of inertia (a.u.)
------------------
617.551575577768 -62.612942587076 686.559151190785
-62.612942587076 1866.454908841628 35.933432524966
686.559151190785 35.933432524966 1881.184762113572
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.826365 -10.780631 -10.780631 25.387627
1 0 1 0 0.193589 -0.545502 -0.545502 1.284593
1 0 0 1 -1.681488 -0.268951 -0.268951 -1.143586
2 2 0 0 -5.493457 -409.872489 -409.872489 814.251521
2 1 1 0 1.435677 -14.888845 -14.888845 31.213367
2 1 0 1 -13.436245 169.742315 169.742315 -352.920874
2 0 2 0 -33.935241 -112.222826 -112.222826 190.510410
2 0 1 1 -0.693889 8.946559 8.946559 -18.587008
2 0 0 2 -31.921758 -93.334104 -93.334104 154.746450
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_52238/dft-b3lyp-C6H5Na1O1-52238.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 35516.9 date: Mon May 30 16:58:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.65247E-07
Largest S eigenvalue : 6.24631E-06
Time after variat. SCF: 35432.5
Time prior to 1st pass: 35432.5
Total DFT energy = -469.303196264554
One electron energy = -1310.813903051406
Coulomb energy = 564.097842135439
Exchange-Corr. energy = -57.625805352400
Nuclear repulsion energy = 335.038670003813
Numeric. integr. density = 60.000005796359
Total iterative time = 192.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.064765 -0.205173 1.954598 0.006326 -0.000061 -0.002269
2 C -2.960568 2.117183 1.404737 0.000000 0.000000 0.000000
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 35799.2 date: Mon May 30 17:03:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76773E-07
Largest S eigenvalue : 6.34404E-06
Time after variat. SCF: 35714.1
Time prior to 1st pass: 35714.2
Total DFT energy = -469.303196411789
One electron energy = -1310.464075275343
Coulomb energy = 563.922952605779
Exchange-Corr. energy = -57.624051597405
Nuclear repulsion energy = 334.861977855180
Numeric. integr. density = 60.000005371229
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.084765 -0.205173 1.954598 -0.006390 -0.000022 0.002275
2 C -2.960568 2.117183 1.404737 0.000000 0.000000 0.000000
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 36081.2 date: Mon May 30 17:07:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69756E-07
Largest S eigenvalue : 6.29145E-06
Time after variat. SCF: 35995.6
Time prior to 1st pass: 35995.6
Total DFT energy = -469.303197545119
One electron energy = -1310.648358557428
Coulomb energy = 564.015245170388
Exchange-Corr. energy = -57.625002709052
Nuclear repulsion energy = 334.954918550973
Numeric. integr. density = 60.000005599281
Total iterative time = 320.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.195173 1.954598 0.000044 0.006353 -0.000173
2 C -2.960568 2.117183 1.404737 0.000000 0.000000 0.000000
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 36491.7 date: Mon May 30 17:14:42 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70336E-07
Largest S eigenvalue : 6.29644E-06
Time after variat. SCF: 36405.3
Time prior to 1st pass: 36405.3
Total DFT energy = -469.303196935681
One electron energy = -1310.630370600994
Coulomb energy = 564.006025361201
Exchange-Corr. energy = -57.624886680808
Nuclear repulsion energy = 334.946034984921
Numeric. integr. density = 60.000005584613
Total iterative time = 320.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.215173 1.954598 0.000068 -0.006406 0.000098
2 C -2.960568 2.117183 1.404737 0.000000 0.000000 0.000000
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 36902.0 date: Mon May 30 17:21:32 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76632E-07
Largest S eigenvalue : 6.31909E-06
Time after variat. SCF: 36814.8
Time prior to 1st pass: 36814.8
Total DFT energy = -469.303218323512
One electron energy = -1310.561994561691
Coulomb energy = 563.972022488652
Exchange-Corr. energy = -57.624542683616
Nuclear repulsion energy = 334.911296433143
Numeric. integr. density = 60.000005466580
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.964598 -0.002276 -0.000171 0.002145
2 C -2.960568 2.117183 1.404737 0.000000 0.000000 0.000000
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 37184.1 date: Mon May 30 17:26:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72017E-07
Largest S eigenvalue : 6.27707E-06
Time after variat. SCF: 37096.2
Time prior to 1st pass: 37096.2
Total DFT energy = -469.303217903331
One electron energy = -1310.715068666922
Coulomb energy = 564.048339304720
Exchange-Corr. energy = -57.625289503208
Nuclear repulsion energy = 334.988800962079
Numeric. integr. density = 60.000005647513
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.944598 0.002277 0.000103 -0.002173
2 C -2.960568 2.117183 1.404737 0.000000 0.000000 0.000000
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 37466.4 date: Mon May 30 17:30:57 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69795E-07
Largest S eigenvalue : 6.31506E-06
Time after variat. SCF: 37377.8
Time prior to 1st pass: 37377.8
Total DFT energy = -469.303197310823
One electron energy = -1310.747356145368
Coulomb energy = 564.064114857421
Exchange-Corr. energy = -57.625567688382
Nuclear repulsion energy = 335.005611665507
Numeric. integr. density = 60.000006099418
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.001489 -0.000454 0.000385
2 C -2.950568 2.117183 1.404737 0.006030 -0.000280 -0.002041
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 37781.7 date: Mon May 30 17:36:12 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72062E-07
Largest S eigenvalue : 6.27717E-06
Time after variat. SCF: 37692.4
Time prior to 1st pass: 37692.4
Total DFT energy = -469.303198145875
One electron energy = -1310.530788503016
Coulomb energy = 563.956703107006
Exchange-Corr. energy = -57.624290832500
Nuclear repulsion energy = 334.895178082635
Numeric. integr. density = 60.000005122981
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.001499 0.000403 -0.000420
2 C -2.970568 2.117183 1.404737 -0.005887 0.000310 0.001986
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 38097.0 date: Mon May 30 17:41:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.71069E-07
Largest S eigenvalue : 6.27115E-06
Time after variat. SCF: 38006.9
Time prior to 1st pass: 38006.9
Total DFT energy = -469.303192317762
One electron energy = -1310.493190477217
Coulomb energy = 563.937727461341
Exchange-Corr. energy = -57.624236956419
Nuclear repulsion energy = 334.876507654532
Numeric. integr. density = 60.000004586371
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000987 -0.002781 0.000476
2 C -2.960568 2.127183 1.404737 -0.000319 0.007050 -0.000012
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 38412.9 date: Mon May 30 17:46:43 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69263E-07
Largest S eigenvalue : 6.31672E-06
Time after variat. SCF: 38322.3
Time prior to 1st pass: 38322.3
Total DFT energy = -469.303192514103
One electron energy = -1310.784960960629
Coulomb energy = 564.083109828124
Exchange-Corr. energy = -57.625623421578
Nuclear repulsion energy = 335.024282039979
Numeric. integr. density = 60.000006655272
Total iterative time = 192.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.001042 0.002790 -0.000528
2 C -2.960568 2.107183 1.404737 0.000263 -0.007048 0.000042
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 38728.4 date: Mon May 30 17:51:59 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.75158E-07
Largest S eigenvalue : 6.29454E-06
Time after variat. SCF: 38637.1
Time prior to 1st pass: 38637.2
Total DFT energy = -469.303217707576
One electron energy = -1310.595216035699
Coulomb energy = 563.988745243135
Exchange-Corr. energy = -57.624650691490
Nuclear repulsion energy = 334.927903776478
Numeric. integr. density = 60.000005376208
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000423 0.000210 -0.000801
2 C -2.960568 2.117183 1.414737 -0.001984 -0.000020 0.002204
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 39044.0 date: Mon May 30 17:57:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73796E-07
Largest S eigenvalue : 6.30912E-06
Time after variat. SCF: 38951.9
Time prior to 1st pass: 38951.9
Total DFT energy = -469.303217500578
One electron energy = -1310.681849876731
Coulomb energy = 564.031595422044
Exchange-Corr. energy = -57.625178619238
Nuclear repulsion energy = 334.972215573347
Numeric. integr. density = 60.000005745559
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000414 -0.000278 0.000777
2 C -2.960568 2.117183 1.394737 0.002051 0.000029 -0.002230
3 C -0.561593 2.248826 0.352045 0.000000 0.000000 0.000000
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 39359.2 date: Mon May 30 18:02:29 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.74496E-07
Largest S eigenvalue : 6.23309E-06
Time after variat. SCF: 39266.6
Time prior to 1st pass: 39266.6
Total DFT energy = -469.303199808024
One electron energy = -1310.622257004233
Coulomb energy = 564.002091489673
Exchange-Corr. energy = -57.624449245823
Nuclear repulsion energy = 334.941414952360
Numeric. integr. density = 60.000005033320
Total iterative time = 320.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000200 -0.000699 0.000132
2 C -2.960568 2.117183 1.404737 -0.002874 0.000196 0.001007
3 C -0.551593 2.248826 0.352045 0.005886 0.000391 -0.002076
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 39828.7 date: Mon May 30 18:10:19 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.67181E-07
Largest S eigenvalue : 6.36111E-06
Time after variat. SCF: 39735.3
Time prior to 1st pass: 39735.3
Total DFT energy = -469.303198672249
One electron energy = -1310.656244569360
Coulomb energy = 564.019026862985
Exchange-Corr. energy = -57.625426318866
Nuclear repulsion energy = 334.959445352992
Numeric. integr. density = 60.000006160105
Total iterative time = 320.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000212 0.000636 -0.000164
2 C -2.960568 2.117183 1.404737 0.003009 -0.000175 -0.001068
3 C -0.571593 2.248826 0.352045 -0.006062 -0.000377 0.002153
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 40298.2 date: Mon May 30 18:18:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.78548E-07
Largest S eigenvalue : 6.37569E-06
Time after variat. SCF: 40204.2
Time prior to 1st pass: 40204.2
Total DFT energy = -469.303193647663
One electron energy = -1310.475498019996
Coulomb energy = 563.931100967056
Exchange-Corr. energy = -57.624279368488
Nuclear repulsion energy = 334.865482773765
Numeric. integr. density = 60.000004913680
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000245 0.000189 0.000091
2 C -2.960568 2.117183 1.404737 -0.000366 -0.001321 0.000184
3 C -0.561593 2.258826 0.352045 0.000349 0.006772 -0.000304
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 40639.4 date: Mon May 30 18:23:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.61811E-07
Largest S eigenvalue : 6.21042E-06
Time after variat. SCF: 40544.8
Time prior to 1st pass: 40544.8
Total DFT energy = -469.303193748287
One electron energy = -1310.802522009323
Coulomb energy = 564.089653912174
Exchange-Corr. energy = -57.625579223983
Nuclear repulsion energy = 335.035253572845
Numeric. integr. density = 60.000006325476
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000252 -0.000259 -0.000119
2 C -2.960568 2.117183 1.404737 0.000404 0.001338 -0.000194
3 C -0.561593 2.238826 0.352045 -0.000337 -0.006717 0.000298
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 40980.7 date: Mon May 30 18:29:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72079E-07
Largest S eigenvalue : 6.32995E-06
Time after variat. SCF: 40885.5
Time prior to 1st pass: 40885.5
Total DFT energy = -469.303217693750
One electron energy = -1310.650848844426
Coulomb energy = 564.016414647223
Exchange-Corr. energy = -57.625065675306
Nuclear repulsion energy = 334.956282178760
Numeric. integr. density = 60.000005828323
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000153 0.000275 0.000003
2 C -2.960568 2.117183 1.404737 0.001066 -0.000067 -0.001017
3 C -0.561593 2.248826 0.362045 -0.002187 -0.000289 0.002137
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 41322.0 date: Mon May 30 18:35:12 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76129E-07
Largest S eigenvalue : 6.27982E-06
Time after variat. SCF: 41226.2
Time prior to 1st pass: 41226.2
Total DFT energy = -469.303218089952
One electron energy = -1310.626171230705
Coulomb energy = 564.003898053624
Exchange-Corr. energy = -57.624764873231
Nuclear repulsion energy = 334.943819960360
Numeric. integr. density = 60.000005290899
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000144 -0.000342 -0.000032
2 C -2.960568 2.117183 1.404737 -0.001006 0.000087 0.001006
3 C -0.561593 2.248826 0.342045 0.002083 0.000313 -0.002090
4 C 0.840778 0.042065 -0.201562 0.000000 0.000000 0.000000
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 41663.7 date: Mon May 30 18:40:54 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69587E-07
Largest S eigenvalue : 6.40884E-06
Time after variat. SCF: 41566.8
Time prior to 1st pass: 41566.8
Total DFT energy = -469.303198122266
One electron energy = -1310.625041796469
Coulomb energy = 563.999824896909
Exchange-Corr. energy = -57.625182333945
Nuclear repulsion energy = 334.947201111238
Numeric. integr. density = 60.000006466646
Total iterative time = 320.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000061 0.000005 -0.000067
2 C -2.960568 2.117183 1.404737 -0.000251 0.000231 0.000111
3 C -0.561593 2.248826 0.352045 -0.001395 0.000781 0.000279
4 C 0.850778 0.042065 -0.201562 0.006209 -0.000034 -0.001930
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 42151.3 date: Mon May 30 18:49:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.71499E-07
Largest S eigenvalue : 6.18845E-06
Time after variat. SCF: 42053.6
Time prior to 1st pass: 42053.6
Total DFT energy = -469.303198365066
One electron energy = -1310.653763372248
Coulomb energy = 564.021411483520
Exchange-Corr. energy = -57.624704071697
Nuclear repulsion energy = 334.953857595359
Numeric. integr. density = 60.000004572988
Total iterative time = 320.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000055 -0.000073 0.000039
2 C -2.960568 2.117183 1.404737 0.000299 -0.000216 -0.000127
3 C -0.561593 2.248826 0.352045 0.001321 -0.000768 -0.000247
4 C 0.830778 0.042065 -0.201562 -0.006148 -0.000032 0.001915
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 42639.4 date: Mon May 30 18:57:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69986E-07
Largest S eigenvalue : 6.29681E-06
Time after variat. SCF: 42540.7
Time prior to 1st pass: 42540.7
Total DFT energy = -469.303199308159
One electron energy = -1310.638341677461
Coulomb energy = 564.009923918640
Exchange-Corr. energy = -57.624946802881
Nuclear repulsion energy = 334.950165253543
Numeric. integr. density = 60.000005631085
Total iterative time = 320.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000043 -0.000725 -0.000014
2 C -2.960568 2.117183 1.404737 0.000654 0.000456 -0.000295
3 C -0.561593 2.248826 0.352045 0.000275 -0.002429 -0.000073
4 C 0.840778 0.052065 -0.201562 -0.000064 0.006005 -0.000080
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 43127.2 date: Mon May 30 19:05:17 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70076E-07
Largest S eigenvalue : 6.28555E-06
Time after variat. SCF: 43027.8
Time prior to 1st pass: 43027.8
Total DFT energy = -469.303198461964
One electron energy = -1310.639788278638
Coulomb energy = 564.011028574076
Exchange-Corr. energy = -57.624931404661
Nuclear repulsion energy = 334.950492647259
Numeric. integr. density = 60.000005535908
Total iterative time = 320.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000035 0.000658 -0.000014
2 C -2.960568 2.117183 1.404737 -0.000607 -0.000440 0.000280
3 C -0.561593 2.248826 0.352045 -0.000320 0.002409 0.000095
4 C 0.840778 0.032065 -0.201562 -0.000065 -0.006100 0.000151
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 43614.7 date: Mon May 30 19:13:25 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72999E-07
Largest S eigenvalue : 6.26402E-06
Time after variat. SCF: 43514.6
Time prior to 1st pass: 43514.7
Total DFT energy = -469.303214199995
One electron energy = -1310.645659455834
Coulomb energy = 564.016463575198
Exchange-Corr. energy = -57.625458653754
Nuclear repulsion energy = 334.951440334395
Numeric. integr. density = 60.000005137243
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000047 -0.000034 -0.000051
2 C -2.960568 2.117183 1.404737 0.000144 -0.000090 -0.000046
3 C -0.561593 2.248826 0.352045 0.000236 -0.000275 -0.000803
4 C 0.840778 0.042065 -0.191562 -0.001953 -0.000157 0.002658
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 43973.9 date: Mon May 30 19:19:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.71801E-07
Largest S eigenvalue : 6.35832E-06
Time after variat. SCF: 43873.3
Time prior to 1st pass: 43873.4
Total DFT energy = -469.303214427344
One electron energy = -1310.631219228613
Coulomb energy = 564.003854935530
Exchange-Corr. energy = -57.624391985792
Nuclear repulsion energy = 334.948541851530
Numeric. integr. density = 60.000005963530
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000057 -0.000034 0.000021
2 C -2.960568 2.117183 1.404737 -0.000097 0.000104 0.000033
3 C -0.561593 2.248826 0.352045 -0.000322 0.000313 0.000843
4 C 0.840778 0.042065 -0.211562 0.001935 0.000076 -0.002634
5 C -0.324637 -2.293699 0.370968 0.000000 0.000000 0.000000
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 44333.2 date: Mon May 30 19:25:23 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.75349E-07
Largest S eigenvalue : 6.24193E-06
Time after variat. SCF: 44232.1
Time prior to 1st pass: 44232.1
Total DFT energy = -469.303198570566
One electron energy = -1310.604617697478
Coulomb energy = 563.993166612117
Exchange-Corr. energy = -57.624366877270
Nuclear repulsion energy = 334.932619392066
Numeric. integr. density = 60.000004960928
Total iterative time = 320.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000292 0.000577 0.000138
2 C -2.960568 2.117183 1.404737 -0.000316 -0.000264 0.000138
3 C -0.561593 2.248826 0.352045 0.000414 -0.000053 -0.000149
4 C 0.840778 0.042065 -0.201562 -0.001269 -0.000228 0.000259
5 C -0.314637 -2.293699 0.370968 0.006054 -0.000436 -0.002135
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 44829.1 date: Mon May 30 19:33:39 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66358E-07
Largest S eigenvalue : 6.35213E-06
Time after variat. SCF: 44727.3
Time prior to 1st pass: 44727.4
Total DFT energy = -469.303199036387
One electron energy = -1310.673804948905
Coulomb energy = 564.027903382194
Exchange-Corr. energy = -57.625506768481
Nuclear repulsion energy = 334.968209298805
Numeric. integr. density = 60.000006226269
Total iterative time = 320.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000306 -0.000652 -0.000170
2 C -2.960568 2.117183 1.404737 0.000362 0.000281 -0.000151
3 C -0.561593 2.248826 0.352045 -0.000499 0.000090 0.000186
4 C 0.840778 0.042065 -0.201562 0.001239 0.000132 -0.000228
5 C -0.334637 -2.293699 0.370968 -0.006069 0.000503 0.002123
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 45325.3 date: Mon May 30 19:41:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.62202E-07
Largest S eigenvalue : 6.20432E-06
Time after variat. SCF: 45222.8
Time prior to 1st pass: 45222.8
Total DFT energy = -469.303193291679
One electron energy = -1310.799999598721
Coulomb energy = 564.088423425770
Exchange-Corr. energy = -57.625546111082
Nuclear repulsion energy = 335.033928992353
Numeric. integr. density = 60.000006264643
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000198 0.000282 -0.000105
2 C -2.960568 2.117183 1.404737 -0.000094 -0.000128 0.000047
3 C -0.561593 2.248826 0.352045 0.000149 -0.000439 -0.000051
4 C 0.840778 0.042065 -0.201562 -0.000650 -0.002578 0.000341
5 C -0.324637 -2.283699 0.370968 -0.000340 0.006708 -0.000007
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 45693.1 date: Mon May 30 19:48:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.78128E-07
Largest S eigenvalue : 6.38191E-06
Time after variat. SCF: 45590.1
Time prior to 1st pass: 45590.1
Total DFT energy = -469.303194398341
One electron energy = -1310.478078604792
Coulomb energy = 563.932359960716
Exchange-Corr. energy = -57.624313655559
Nuclear repulsion energy = 334.866837901294
Numeric. integr. density = 60.000004980722
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000190 -0.000347 0.000076
2 C -2.960568 2.117183 1.404737 0.000136 0.000142 -0.000059
3 C -0.561593 2.248826 0.352045 -0.000228 0.000468 0.000086
4 C 0.840778 0.042065 -0.201562 0.000578 0.002433 -0.000293
5 C -0.324637 -2.303699 0.370968 0.000517 -0.006623 -0.000086
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 46061.0 date: Mon May 30 19:54:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.72126E-07
Largest S eigenvalue : 6.33061E-06
Time after variat. SCF: 45957.4
Time prior to 1st pass: 45957.4
Total DFT energy = -469.303218143602
One electron energy = -1310.649501322094
Coulomb energy = 564.015764208751
Exchange-Corr. energy = -57.625060627936
Nuclear repulsion energy = 334.955579597677
Numeric. integr. density = 60.000005822575
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000183 -0.000327 0.000006
2 C -2.960568 2.117183 1.404737 0.000129 0.000104 -0.000080
3 C -0.561593 2.248826 0.352045 -0.000217 0.000076 0.000161
4 C 0.840778 0.042065 -0.201562 0.000230 0.000070 -0.000808
5 C -0.324637 -2.293699 0.380968 -0.002119 0.000081 0.002089
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 46428.9 date: Mon May 30 20:00:19 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.76081E-07
Largest S eigenvalue : 6.27917E-06
Time after variat. SCF: 46324.5
Time prior to 1st pass: 46324.5
Total DFT energy = -469.303217647961
One electron energy = -1310.627520419576
Coulomb energy = 564.004549105662
Exchange-Corr. energy = -57.624769943429
Nuclear repulsion energy = 334.944523609382
Numeric. integr. density = 60.000005293351
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000173 0.000259 -0.000035
2 C -2.960568 2.117183 1.404737 -0.000085 -0.000091 0.000067
3 C -0.561593 2.248826 0.352045 0.000134 -0.000041 -0.000124
4 C 0.840778 0.042065 -0.201562 -0.000261 -0.000149 0.000832
5 C -0.324637 -2.293699 0.360968 0.002177 0.000003 -0.002130
6 C -2.724897 -2.403405 1.423639 0.000000 0.000000 0.000000
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 46796.7 date: Mon May 30 20:06:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69890E-07
Largest S eigenvalue : 6.31252E-06
Time after variat. SCF: 46691.7
Time prior to 1st pass: 46691.7
Total DFT energy = -469.303197957218
One electron energy = -1310.731620728165
Coulomb energy = 564.056274159763
Exchange-Corr. energy = -57.625490607464
Nuclear repulsion energy = 334.997639218648
Numeric. integr. density = 60.000005988507
Total iterative time = 192.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.001650 0.000504 0.000430
2 C -2.960568 2.117183 1.404737 0.000502 0.000302 -0.000194
3 C -0.561593 2.248826 0.352045 -0.000368 0.000130 0.000147
4 C 0.840778 0.042065 -0.201562 -0.000224 -0.000769 0.000130
5 C -0.324637 -2.293699 0.370968 -0.002936 0.000243 0.001028
6 C -2.714897 -2.403405 1.423639 0.005932 0.000191 -0.002001
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 47169.1 date: Mon May 30 20:12:39 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.71937E-07
Largest S eigenvalue : 6.27954E-06
Time after variat. SCF: 47063.4
Time prior to 1st pass: 47063.4
Total DFT energy = -469.303197865426
One electron energy = -1310.546545960176
Coulomb energy = 563.964547388415
Exchange-Corr. energy = -57.624368356540
Nuclear repulsion energy = 334.903169062876
Numeric. integr. density = 60.000005241934
Total iterative time = 192.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.001665 -0.000599 -0.000466
2 C -2.960568 2.117183 1.404737 -0.000456 -0.000282 0.000180
3 C -0.561593 2.248826 0.352045 0.000284 -0.000095 -0.000110
4 C 0.840778 0.042065 -0.201562 0.000194 0.000684 -0.000101
5 C -0.324637 -2.293699 0.370968 0.002924 -0.000170 -0.001032
6 C -2.734897 -2.403405 1.423639 -0.005885 -0.000127 0.002007
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 47541.5 date: Mon May 30 20:18:52 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69170E-07
Largest S eigenvalue : 6.31870E-06
Time after variat. SCF: 47435.2
Time prior to 1st pass: 47435.2
Total DFT energy = -469.303192076437
One electron energy = -1310.795018659708
Coulomb energy = 564.088078290786
Exchange-Corr. energy = -57.625681534217
Nuclear repulsion energy = 335.029429826702
Numeric. integr. density = 60.000006702416
Total iterative time = 192.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.001167 -0.002695 -0.000467
2 C -2.960568 2.117183 1.404737 -0.000193 -0.000661 0.000107
3 C -0.561593 2.248826 0.352045 0.000194 -0.000096 -0.000082
4 C 0.840778 0.042065 -0.201562 -0.000315 0.000289 0.000136
5 C -0.324637 -2.293699 0.370968 -0.000335 -0.001277 0.000159
6 C -2.724897 -2.393405 1.423639 0.000080 0.007114 -0.000178
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 47914.1 date: Mon May 30 20:25:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.71191E-07
Largest S eigenvalue : 6.26934E-06
Time after variat. SCF: 47807.1
Time prior to 1st pass: 47807.1
Total DFT energy = -469.303192428613
One electron energy = -1310.483108623565
Coulomb energy = 563.932752390482
Exchange-Corr. energy = -57.624178207703
Nuclear repulsion energy = 334.871342012173
Numeric. integr. density = 60.000004533224
Total iterative time = 192.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.001109 0.002565 0.000418
2 C -2.960568 2.117183 1.404737 0.000235 0.000674 -0.000119
3 C -0.561593 2.248826 0.352045 -0.000276 0.000130 0.000118
4 C 0.840778 0.042065 -0.201562 0.000285 -0.000369 -0.000109
5 C -0.324637 -2.293699 0.370968 0.000423 0.001355 -0.000214
6 C -2.724897 -2.413405 1.423639 -0.000228 -0.007083 0.000268
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 48286.5 date: Mon May 30 20:31:17 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.75184E-07
Largest S eigenvalue : 6.29441E-06
Time after variat. SCF: 48178.8
Time prior to 1st pass: 48178.8
Total DFT energy = -469.303217408804
One electron energy = -1310.593962087285
Coulomb energy = 563.988123339434
Exchange-Corr. energy = -57.624645123257
Nuclear repulsion energy = 334.927266462303
Numeric. integr. density = 60.000005370658
Total iterative time = 192.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000437 -0.000217 -0.000796
2 C -2.960568 2.117183 1.404737 -0.000152 -0.000103 0.000141
3 C -0.561593 2.248826 0.352045 0.000082 -0.000028 -0.000059
4 C 0.840778 0.042065 -0.201562 0.000091 0.000273 -0.000031
5 C -0.324637 -2.293699 0.370968 0.001078 -0.000035 -0.001043
6 C -2.724897 -2.403405 1.433639 -0.002022 -0.000197 0.002235
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 48658.8 date: Mon May 30 20:37:29 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.73771E-07
Largest S eigenvalue : 6.30924E-06
Time after variat. SCF: 48550.5
Time prior to 1st pass: 48550.5
Total DFT energy = -469.303217795669
One electron energy = -1310.683102998108
Coulomb energy = 564.032217181530
Exchange-Corr. energy = -57.625184188109
Nuclear repulsion energy = 334.972852209018
Numeric. integr. density = 60.000005748376
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000428 0.000151 0.000771
2 C -2.960568 2.117183 1.404737 0.000198 0.000120 -0.000156
3 C -0.561593 2.248826 0.352045 -0.000168 0.000060 0.000097
4 C 0.840778 0.042065 -0.201562 -0.000123 -0.000354 0.000058
5 C -0.324637 -2.293699 0.370968 -0.001012 0.000109 0.000990
6 C -2.724897 -2.403405 1.413639 0.001995 0.000254 -0.002201
7 O 3.108214 0.156318 -1.196065 0.000000 0.000000 0.000000
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 49031.5 date: Mon May 30 20:43:42 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70603E-07
Largest S eigenvalue : 6.29454E-06
Time after variat. SCF: 48922.7
Time prior to 1st pass: 48922.8
Total DFT energy = -469.303204393022
One electron energy = -1310.481268219569
Coulomb energy = 563.932197070972
Exchange-Corr. energy = -57.622832221943
Nuclear repulsion energy = 334.868698977517
Numeric. integr. density = 60.000004856947
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000096 -0.000041 0.000025
2 C -2.960568 2.117183 1.404737 0.000140 0.000098 -0.000035
3 C -0.561593 2.248826 0.352045 -0.000516 0.000157 0.000283
4 C 0.840778 0.042065 -0.201562 -0.003210 -0.000153 0.001155
5 C -0.324637 -2.293699 0.370968 -0.000367 -0.000151 0.000218
6 C -2.724897 -2.403405 1.423639 0.000088 -0.000044 0.000001
7 O 3.118214 0.156318 -1.196065 0.004830 0.000209 -0.001980
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 49413.8 date: Mon May 30 20:50:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69521E-07
Largest S eigenvalue : 6.29542E-06
Time after variat. SCF: 49304.5
Time prior to 1st pass: 49304.5
Total DFT energy = -469.303204159846
One electron energy = -1310.798178165321
Coulomb energy = 564.089292744882
Exchange-Corr. energy = -57.627060352282
Nuclear repulsion energy = 335.032741612876
Numeric. integr. density = 60.000006177291
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000103 -0.000027 -0.000054
2 C -2.960568 2.117183 1.404737 -0.000097 -0.000080 0.000023
3 C -0.561593 2.248826 0.352045 0.000440 -0.000125 -0.000251
4 C 0.840778 0.042065 -0.201562 0.003295 0.000079 -0.001188
5 C -0.324637 -2.293699 0.370968 0.000452 0.000230 -0.000274
6 C -2.724897 -2.403405 1.423639 -0.000137 0.000091 0.000045
7 O 3.098214 0.156318 -1.196065 -0.004908 -0.000204 0.002033
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 49793.0 date: Mon May 30 20:56:23 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70098E-07
Largest S eigenvalue : 6.29501E-06
Time after variat. SCF: 49682.7
Time prior to 1st pass: 49682.8
Total DFT energy = -469.303224533347
One electron energy = -1310.630679242624
Coulomb energy = 564.006376210436
Exchange-Corr. energy = -57.624833752470
Nuclear repulsion energy = 334.945912251311
Numeric. integr. density = 60.000005533106
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000004 0.000045 -0.000013
2 C -2.960568 2.117183 1.404737 -0.000051 -0.000084 0.000029
3 C -0.561593 2.248826 0.352045 0.000394 0.000101 -0.000170
4 C 0.840778 0.042065 -0.201562 -0.000135 -0.000897 0.000074
5 C -0.324637 -2.293699 0.370968 -0.000448 0.000053 0.000191
6 C -2.724897 -2.403405 1.423639 0.000066 -0.000065 -0.000012
7 O 3.108214 0.166318 -1.196065 0.000220 0.000770 -0.000106
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 50175.7 date: Mon May 30 21:02:46 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70045E-07
Largest S eigenvalue : 6.29505E-06
Time after variat. SCF: 50064.6
Time prior to 1st pass: 50064.6
Total DFT energy = -469.303224630961
One electron energy = -1310.646518552970
Coulomb energy = 564.014199725348
Exchange-Corr. energy = -57.625037428919
Nuclear repulsion energy = 334.954131625580
Numeric. integr. density = 60.000005599316
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000013 -0.000113 -0.000016
2 C -2.960568 2.117183 1.404737 0.000096 0.000100 -0.000043
3 C -0.561593 2.248826 0.352045 -0.000479 -0.000064 0.000208
4 C 0.840778 0.042065 -0.201562 0.000096 0.000815 -0.000042
5 C -0.324637 -2.293699 0.370968 0.000528 0.000020 -0.000243
6 C -2.724897 -2.403405 1.423639 -0.000114 0.000113 0.000058
7 O 3.108214 0.146318 -1.196065 -0.000189 -0.000759 0.000099
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 50558.3 date: Mon May 30 21:09:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69844E-07
Largest S eigenvalue : 6.29512E-06
Time after variat. SCF: 50446.3
Time prior to 1st pass: 50446.3
Total DFT energy = -469.303223118498
One electron energy = -1310.707912145524
Coulomb energy = 564.044502358440
Exchange-Corr. energy = -57.625827888449
Nuclear repulsion energy = 334.986014557034
Numeric. integr. density = 60.000005851396
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000046 -0.000032 -0.000042
2 C -2.960568 2.117183 1.404737 -0.000009 -0.000032 0.000065
3 C -0.561593 2.248826 0.352045 0.000215 -0.000039 0.000051
4 C 0.840778 0.042065 -0.201562 0.001175 0.000021 -0.001080
5 C -0.324637 -2.293699 0.370968 0.000293 0.000121 0.000004
6 C -2.724897 -2.403405 1.423639 -0.000061 0.000063 0.000095
7 O 3.108214 0.156318 -1.186065 -0.002005 -0.000098 0.001168
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 50940.9 date: Mon May 30 21:15:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70304E-07
Largest S eigenvalue : 6.29493E-06
Time after variat. SCF: 50828.0
Time prior to 1st pass: 50828.0
Total DFT energy = -469.303223120373
One electron energy = -1310.569478641456
Coulomb energy = 563.976097471055
Exchange-Corr. energy = -57.624041720354
Nuclear repulsion energy = 334.914199770382
Numeric. integr. density = 60.000005261176
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000038 -0.000036 0.000014
2 C -2.960568 2.117183 1.404737 0.000052 0.000049 -0.000078
3 C -0.561593 2.248826 0.352045 -0.000296 0.000074 -0.000012
4 C 0.840778 0.042065 -0.201562 -0.001188 -0.000101 0.001110
5 C -0.324637 -2.293699 0.370968 -0.000212 -0.000046 -0.000054
6 C -2.724897 -2.403405 1.423639 0.000011 -0.000014 -0.000049
7 O 3.108214 0.156318 -1.206065 0.002014 0.000108 -0.001177
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000000 0.000000
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 51323.6 date: Mon May 30 21:21:54 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70686E-07
Largest S eigenvalue : 6.29885E-06
Time after variat. SCF: 51209.8
Time prior to 1st pass: 51209.8
Total DFT energy = -469.303224321458
One electron energy = -1310.412384007274
Coulomb energy = 563.893631975590
Exchange-Corr. energy = -57.623669593316
Nuclear repulsion energy = 334.839197303542
Numeric. integr. density = 60.000005847172
Total iterative time = 128.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000010 -0.000034 -0.000008
2 C -2.960568 2.117183 1.404737 0.000026 0.000032 -0.000009
3 C -0.561593 2.248826 0.352045 -0.000009 -0.000004 0.000004
4 C 0.840778 0.042065 -0.201562 -0.000022 -0.000041 0.000017
5 C -0.324637 -2.293699 0.370968 0.000071 0.000061 -0.000040
6 C -2.724897 -2.403405 1.423639 -0.000019 0.000002 0.000021
7 O 3.108214 0.156318 -1.196065 -0.000862 -0.000039 0.000378
8 Na 6.540114 0.329815 -2.700881 0.000859 0.000044 -0.000376
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 51642.6 date: Mon May 30 21:27:13 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69442E-07
Largest S eigenvalue : 6.29108E-06
Time after variat. SCF: 51528.1
Time prior to 1st pass: 51528.1
Total DFT energy = -469.303224003473
One electron energy = -1310.866382598363
Coulomb energy = 564.127623672852
Exchange-Corr. energy = -57.626191393365
Nuclear repulsion energy = 335.061726315402
Numeric. integr. density = 60.000005278970
Total iterative time = 128.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000018 -0.000034 -0.000020
2 C -2.960568 2.117183 1.404737 0.000016 -0.000015 -0.000003
3 C -0.561593 2.248826 0.352045 -0.000074 0.000041 0.000032
4 C 0.840778 0.042065 -0.201562 -0.000008 -0.000040 0.000010
5 C -0.324637 -2.293699 0.370968 0.000009 0.000012 -0.000011
6 C -2.724897 -2.403405 1.423639 -0.000032 0.000046 0.000026
7 O 3.108214 0.156318 -1.196065 0.000905 0.000051 -0.000392
8 Na 6.520114 0.329815 -2.700881 -0.000873 -0.000043 0.000382
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 51961.7 date: Mon May 30 21:32:32 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70097E-07
Largest S eigenvalue : 6.29517E-06
Time after variat. SCF: 51846.5
Time prior to 1st pass: 51846.5
Total DFT energy = -469.303229063522
One electron energy = -1310.627299823220
Coulomb energy = 564.004392995111
Exchange-Corr. energy = -57.624861068814
Nuclear repulsion energy = 334.944538833401
Numeric. integr. density = 60.000005589435
Total iterative time = 128.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000002 -0.000056 -0.000013
2 C -2.960568 2.117183 1.404737 -0.000002 0.000007 0.000004
3 C -0.561593 2.248826 0.352045 -0.000021 0.000022 0.000010
4 C 0.840778 0.042065 -0.201562 -0.000001 -0.000088 0.000009
5 C -0.324637 -2.293699 0.370968 0.000025 0.000042 -0.000019
6 C -2.724897 -2.403405 1.423639 0.000003 0.000018 0.000011
7 O 3.108214 0.156318 -1.196065 -0.000044 0.000002 0.000023
8 Na 6.530114 0.339815 -2.700881 0.000048 0.000010 -0.000022
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 52280.7 date: Mon May 30 21:37:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70033E-07
Largest S eigenvalue : 6.29477E-06
Time after variat. SCF: 52164.8
Time prior to 1st pass: 52164.8
Total DFT energy = -469.303229065588
One electron energy = -1310.650270407023
Coulomb energy = 564.016232497013
Exchange-Corr. energy = -57.624988772987
Nuclear repulsion energy = 334.955797617409
Numeric. integr. density = 60.000005557681
Total iterative time = 128.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000007 -0.000012 -0.000016
2 C -2.960568 2.117183 1.404737 0.000044 0.000009 -0.000016
3 C -0.561593 2.248826 0.352045 -0.000063 0.000015 0.000028
4 C 0.840778 0.042065 -0.201562 -0.000031 0.000006 0.000019
5 C -0.324637 -2.293699 0.370968 0.000054 0.000031 -0.000032
6 C -2.724897 -2.403405 1.423639 -0.000054 0.000031 0.000036
7 O 3.108214 0.156318 -1.196065 0.000070 0.000008 -0.000027
8 Na 6.530114 0.319815 -2.700881 -0.000041 -0.000008 0.000017
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 52599.8 date: Mon May 30 21:43:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69787E-07
Largest S eigenvalue : 6.29324E-06
Time after variat. SCF: 52483.2
Time prior to 1st pass: 52483.2
Total DFT energy = -469.303228092808
One electron energy = -1310.738644850623
Coulomb energy = 564.061780148686
Exchange-Corr. energy = -57.625479834169
Nuclear repulsion energy = 334.999116443298
Numeric. integr. density = 60.000005441024
Total iterative time = 128.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000018 -0.000033 -0.000020
2 C -2.960568 2.117183 1.404737 0.000013 -0.000009 -0.000002
3 C -0.561593 2.248826 0.352045 -0.000060 0.000029 0.000026
4 C 0.840778 0.042065 -0.201562 -0.000048 -0.000042 0.000029
5 C -0.324637 -2.293699 0.370968 0.000023 0.000023 -0.000018
6 C -2.724897 -2.403405 1.423639 -0.000034 0.000041 0.000027
7 O 3.108214 0.156318 -1.196065 0.000433 0.000027 -0.000194
8 Na 6.530114 0.329815 -2.690881 -0.000382 -0.000019 0.000170
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 52919.1 date: Mon May 30 21:48:29 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70349E-07
Largest S eigenvalue : 6.29681E-06
Time after variat. SCF: 52801.7
Time prior to 1st pass: 52801.7
Total DFT energy = -469.303228177838
One electron energy = -1310.539137038782
Coulomb energy = 563.958958936941
Exchange-Corr. energy = -57.624372352662
Nuclear repulsion energy = 334.901322276666
Numeric. integr. density = 60.000005687630
Total iterative time = 128.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000010 -0.000035 -0.000008
2 C -2.960568 2.117183 1.404737 0.000028 0.000026 -0.000010
3 C -0.561593 2.248826 0.352045 -0.000023 0.000007 0.000011
4 C 0.840778 0.042065 -0.201562 0.000017 -0.000039 -0.000001
5 C -0.324637 -2.293699 0.370968 0.000057 0.000049 -0.000033
6 C -2.724897 -2.403405 1.423639 -0.000016 0.000008 0.000020
7 O 3.108214 0.156318 -1.196065 -0.000405 -0.000016 0.000190
8 Na 6.530114 0.329815 -2.710881 0.000382 0.000020 -0.000174
9 H -5.943788 -0.299085 2.774672 0.000000 0.000000 0.000000
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 53238.1 date: Mon May 30 21:53:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70753E-07
Largest S eigenvalue : 6.29488E-06
Time after variat. SCF: 53120.1
Time prior to 1st pass: 53120.1
Total DFT energy = -469.303212815848
One electron energy = -1310.686365354093
Coulomb energy = 564.035411794703
Exchange-Corr. energy = -57.626681604051
Nuclear repulsion energy = 334.974422347593
Numeric. integr. density = 60.000005188021
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.002846 -0.000148 0.001122
2 C -2.960568 2.117183 1.404737 -0.000094 0.000005 0.000044
3 C -0.561593 2.248826 0.352045 -0.000047 0.000016 0.000047
4 C 0.840778 0.042065 -0.201562 -0.000026 -0.000040 0.000017
5 C -0.324637 -2.293699 0.370968 0.000033 0.000043 0.000003
6 C -2.724897 -2.403405 1.423639 -0.000167 0.000010 0.000086
7 O 3.108214 0.156318 -1.196065 0.000058 0.000007 -0.000025
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000001 -0.000002
9 H -5.933788 -0.299085 2.774672 0.003063 0.000130 -0.001249
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 53622.0 date: Mon May 30 22:00:12 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69429E-07
Largest S eigenvalue : 6.29504E-06
Time after variat. SCF: 53502.7
Time prior to 1st pass: 53502.7
Total DFT energy = -469.303212949295
One electron energy = -1310.591828367960
Coulomb energy = 563.985523188441
Exchange-Corr. energy = -57.623180215088
Nuclear repulsion energy = 334.926272445312
Numeric. integr. density = 60.000005936489
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.002775 0.000075 -0.001106
2 C -2.960568 2.117183 1.404737 0.000138 0.000011 -0.000057
3 C -0.561593 2.248826 0.352045 -0.000035 0.000021 -0.000010
4 C 0.840778 0.042065 -0.201562 -0.000004 -0.000040 0.000010
5 C -0.324637 -2.293699 0.370968 0.000049 0.000030 -0.000055
6 C -2.724897 -2.403405 1.423639 0.000118 0.000039 -0.000040
7 O 3.108214 0.156318 -1.196065 -0.000034 0.000003 0.000022
8 Na 6.530114 0.329815 -2.700881 0.000003 0.000001 -0.000002
9 H -5.953788 -0.299085 2.774672 -0.002984 -0.000115 0.001210
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 54005.3 date: Mon May 30 22:06:35 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70102E-07
Largest S eigenvalue : 6.29490E-06
Time after variat. SCF: 53885.2
Time prior to 1st pass: 53885.2
Total DFT energy = -469.303226156354
One electron energy = -1310.641253695363
Coulomb energy = 564.011573503563
Exchange-Corr. energy = -57.625002221842
Nuclear repulsion energy = 334.951456257288
Numeric. integr. density = 60.000005553359
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000100 -0.000621 0.000040
2 C -2.960568 2.117183 1.404737 -0.000249 0.000037 0.000111
3 C -0.561593 2.248826 0.352045 -0.000061 -0.000025 0.000030
4 C 0.840778 0.042065 -0.201562 -0.000015 -0.000051 0.000014
5 C -0.324637 -2.293699 0.370968 0.000062 -0.000005 -0.000033
6 C -2.724897 -2.403405 1.423639 0.000219 0.000088 -0.000085
7 O 3.108214 0.156318 -1.196065 0.000017 0.000012 -0.000004
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000000 -0.000002
9 H -5.943788 -0.289085 2.774672 0.000124 0.000584 -0.000060
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 54388.6 date: Mon May 30 22:12:59 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70035E-07
Largest S eigenvalue : 6.29490E-06
Time after variat. SCF: 54267.7
Time prior to 1st pass: 54267.7
Total DFT energy = -469.303226245984
One electron energy = -1310.636565627828
Coulomb energy = 564.009139903196
Exchange-Corr. energy = -57.624836092473
Nuclear repulsion energy = 334.949035571121
Numeric. integr. density = 60.000005590803
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000119 0.000557 -0.000073
2 C -2.960568 2.117183 1.404737 0.000292 -0.000020 -0.000124
3 C -0.561593 2.248826 0.352045 -0.000022 0.000060 0.000007
4 C 0.840778 0.042065 -0.201562 -0.000013 -0.000029 0.000013
5 C -0.324637 -2.293699 0.370968 0.000020 0.000081 -0.000020
6 C -2.724897 -2.403405 1.423639 -0.000270 -0.000041 0.000132
7 O 3.108214 0.156318 -1.196065 0.000004 -0.000002 0.000002
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000002 -0.000002
9 H -5.943788 -0.309085 2.774672 -0.000129 -0.000575 0.000070
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 54773.5 date: Mon May 30 22:19:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69897E-07
Largest S eigenvalue : 6.29499E-06
Time after variat. SCF: 54650.5
Time prior to 1st pass: 54650.5
Total DFT energy = -469.303224911870
One electron energy = -1310.618357773501
Coulomb energy = 563.999617611982
Exchange-Corr. energy = -57.624178250388
Nuclear repulsion energy = 334.939693500037
Numeric. integr. density = 60.000005731514
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.001111 0.000023 -0.000777
2 C -2.960568 2.117183 1.404737 0.000082 0.000011 -0.000032
3 C -0.561593 2.248826 0.352045 -0.000011 0.000020 0.000064
4 C 0.840778 0.042065 -0.201562 -0.000011 -0.000040 0.000008
5 C -0.324637 -2.293699 0.370968 0.000070 0.000038 0.000020
6 C -2.724897 -2.403405 1.423639 0.000033 0.000027 -0.000002
7 O 3.108214 0.156318 -1.196065 -0.000014 0.000004 0.000002
8 Na 6.530114 0.329815 -2.700881 0.000003 0.000001 -0.000002
9 H -5.943788 -0.299085 2.784672 -0.001223 -0.000058 0.000767
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 55157.0 date: Mon May 30 22:25:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70427E-07
Largest S eigenvalue : 6.29492E-06
Time after variat. SCF: 55033.2
Time prior to 1st pass: 55033.2
Total DFT energy = -469.303225075926
One electron energy = -1310.659516396511
Coulomb energy = 564.021138157709
Exchange-Corr. energy = -57.625665505811
Nuclear repulsion energy = 334.960818668688
Numeric. integr. density = 60.000005402736
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.001112 -0.000092 0.000740
2 C -2.960568 2.117183 1.404737 -0.000040 0.000005 0.000020
3 C -0.561593 2.248826 0.352045 -0.000071 0.000015 -0.000027
4 C 0.840778 0.042065 -0.201562 -0.000019 -0.000041 0.000019
5 C -0.324637 -2.293699 0.370968 0.000011 0.000036 -0.000072
6 C -2.724897 -2.403405 1.423639 -0.000084 0.000022 0.000048
7 O 3.108214 0.156318 -1.196065 0.000039 0.000007 -0.000006
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000001 -0.000002
9 H -5.943788 -0.299085 2.764672 0.001237 0.000069 -0.000754
10 H -3.976502 3.849863 1.802330 0.000000 0.000000 0.000000
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 55540.1 date: Mon May 30 22:32:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70249E-07
Largest S eigenvalue : 6.30019E-06
Time after variat. SCF: 55415.7
Time prior to 1st pass: 55415.7
Total DFT energy = -469.303222512210
One electron energy = -1310.665575541593
Coulomb energy = 564.023973086535
Exchange-Corr. energy = -57.625823736102
Nuclear repulsion energy = 334.964203678951
Numeric. integr. density = 60.000005374580
Total iterative time = 195.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000109 -0.000131 -0.000046
2 C -2.960568 2.117183 1.404737 -0.001192 0.001129 0.000341
3 C -0.561593 2.248826 0.352045 -0.000162 0.000295 0.000079
4 C 0.840778 0.042065 -0.201562 -0.000041 -0.000048 0.000060
5 C -0.324637 -2.293699 0.370968 0.000040 0.000025 -0.000029
6 C -2.724897 -2.403405 1.423639 -0.000039 0.000005 0.000058
7 O 3.108214 0.156318 -1.196065 0.000010 0.000018 -0.000004
8 Na 6.530114 0.329815 -2.700881 0.000003 0.000001 -0.000002
9 H -5.943788 -0.299085 2.774672 0.000009 0.000011 -0.000016
10 H -3.966502 3.849863 1.802330 0.001250 -0.001250 -0.000404
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 56087.0 date: Mon May 30 22:41:17 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69920E-07
Largest S eigenvalue : 6.28981E-06
Time after variat. SCF: 55802.1
Time prior to 1st pass: 55802.1
Total DFT energy = -469.303222484011
One electron energy = -1310.612357586365
Coulomb energy = 563.996808549271
Exchange-Corr. energy = -57.624021295322
Nuclear repulsion energy = 334.936347848406
Numeric. integr. density = 60.000005762505
Total iterative time = 193.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000102 0.000063 0.000017
2 C -2.960568 2.117183 1.404737 0.001237 -0.001093 -0.000350
3 C -0.561593 2.248826 0.352045 0.000077 -0.000258 -0.000041
4 C 0.840778 0.042065 -0.201562 0.000011 -0.000032 -0.000032
5 C -0.324637 -2.293699 0.370968 0.000041 0.000049 -0.000023
6 C -2.724897 -2.403405 1.423639 -0.000010 0.000038 -0.000012
7 O 3.108214 0.156318 -1.196065 0.000014 -0.000008 0.000001
8 Na 6.530114 0.329815 -2.700881 0.000001 0.000001 -0.000002
9 H -5.943788 -0.299085 2.774672 -0.000005 0.000000 0.000022
10 H -3.986502 3.849863 1.802330 -0.001255 0.001226 0.000406
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 56696.0 date: Mon May 30 22:51:26 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70124E-07
Largest S eigenvalue : 6.29426E-06
Time after variat. SCF: 56202.9
Time prior to 1st pass: 56202.9
Total DFT energy = -469.303214982457
One electron energy = -1310.597614394064
Coulomb energy = 563.989223821714
Exchange-Corr. energy = -57.623382221649
Nuclear repulsion energy = 334.928557811541
Numeric. integr. density = 60.000005880721
Total iterative time = 193.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000168 -0.000245 -0.000080
2 C -2.960568 2.117183 1.404737 0.001116 -0.002461 -0.000428
3 C -0.561593 2.248826 0.352045 -0.000031 0.000040 0.000014
4 C 0.840778 0.042065 -0.201562 -0.000019 -0.000046 0.000018
5 C -0.324637 -2.293699 0.370968 0.000024 0.000055 -0.000019
6 C -2.724897 -2.403405 1.423639 -0.000025 -0.000032 0.000027
7 O 3.108214 0.156318 -1.196065 -0.000009 0.000003 0.000007
8 Na 6.530114 0.329815 -2.700881 0.000001 0.000002 -0.000002
9 H -5.943788 -0.299085 2.774672 -0.000012 0.000017 0.000008
10 H -3.976502 3.859863 1.802330 -0.001217 0.002657 0.000470
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 57298.2 date: Mon May 30 23:01:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70018E-07
Largest S eigenvalue : 6.29568E-06
Time after variat. SCF: 56601.3
Time prior to 1st pass: 56601.3
Total DFT energy = -469.303214717615
One electron energy = -1310.680517321325
Coulomb energy = 564.031670444585
Exchange-Corr. energy = -57.626475590356
Nuclear repulsion energy = 334.972107749481
Numeric. integr. density = 60.000005250540
Total iterative time = 196.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000162 0.000179 0.000052
2 C -2.960568 2.117183 1.404737 -0.001116 0.002537 0.000432
3 C -0.561593 2.248826 0.352045 -0.000051 -0.000006 0.000022
4 C 0.840778 0.042065 -0.201562 -0.000011 -0.000033 0.000010
5 C -0.324637 -2.293699 0.370968 0.000057 0.000019 -0.000033
6 C -2.724897 -2.403405 1.423639 -0.000024 0.000075 0.000020
7 O 3.108214 0.156318 -1.196065 0.000033 0.000007 -0.000011
8 Na 6.530114 0.329815 -2.700881 0.000003 -0.000000 -0.000002
9 H -5.943788 -0.299085 2.774672 0.000017 -0.000006 -0.000002
10 H -3.976502 3.839863 1.802330 0.001256 -0.002718 -0.000480
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 57873.9 date: Mon May 30 23:11:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70063E-07
Largest S eigenvalue : 6.29297E-06
Time after variat. SCF: 56987.5
Time prior to 1st pass: 56987.5
Total DFT energy = -469.303226925100
One electron energy = -1310.628486016527
Coulomb energy = 564.005100032638
Exchange-Corr. energy = -57.624577610704
Nuclear repulsion energy = 334.944736669494
Numeric. integr. density = 60.000005639048
Total iterative time = 195.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000037 0.000011 0.000030
2 C -2.960568 2.117183 1.404737 0.000368 -0.000422 -0.000505
3 C -0.561593 2.248826 0.352045 0.000029 -0.000104 0.000024
4 C 0.840778 0.042065 -0.201562 0.000032 -0.000036 0.000072
5 C -0.324637 -2.293699 0.370968 0.000036 0.000043 -0.000032
6 C -2.724897 -2.403405 1.423639 0.000012 0.000035 0.000071
7 O 3.108214 0.156318 -1.196065 0.000009 -0.000001 -0.000006
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000001 -0.000002
9 H -5.943788 -0.299085 2.774672 -0.000017 0.000002 -0.000025
10 H -3.976502 3.849863 1.812330 -0.000411 0.000477 0.000422
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 58466.2 date: Mon May 30 23:20:56 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70255E-07
Largest S eigenvalue : 6.29742E-06
Time after variat. SCF: 57390.2
Time prior to 1st pass: 57390.2
Total DFT energy = -469.303227012832
One electron energy = -1310.649329778095
Coulomb energy = 564.015619826097
Exchange-Corr. energy = -57.625262091092
Nuclear repulsion energy = 334.955745030258
Numeric. integr. density = 60.000005491640
Total iterative time = 194.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000044 -0.000077 -0.000058
2 C -2.960568 2.117183 1.404737 -0.000320 0.000432 0.000485
3 C -0.561593 2.248826 0.352045 -0.000114 0.000139 0.000012
4 C 0.840778 0.042065 -0.201562 -0.000062 -0.000043 -0.000044
5 C -0.324637 -2.293699 0.370968 0.000044 0.000032 -0.000020
6 C -2.724897 -2.403405 1.423639 -0.000061 0.000013 -0.000025
7 O 3.108214 0.156318 -1.196065 0.000015 0.000011 0.000003
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000001 -0.000002
9 H -5.943788 -0.299085 2.774672 0.000022 0.000009 0.000030
10 H -3.976502 3.849863 1.792330 0.000403 -0.000478 -0.000408
11 H 0.289838 4.061840 -0.069425 0.000000 0.000000 0.000000
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 59057.0 date: Mon May 30 23:30:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69450E-07
Largest S eigenvalue : 6.29936E-06
Time after variat. SCF: 57791.5
Time prior to 1st pass: 57791.5
Total DFT energy = -469.303223599668
One electron energy = -1310.625074429605
Coulomb energy = 564.002806344731
Exchange-Corr. energy = -57.624033835830
Nuclear repulsion energy = 334.943078321035
Numeric. integr. density = 60.000005719955
Total iterative time = 195.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000028 -0.000035 0.000030
2 C -2.960568 2.117183 1.404737 -0.000065 -0.000265 0.000043
3 C -0.561593 2.248826 0.352045 -0.001019 -0.000949 0.000335
4 C 0.840778 0.042065 -0.201562 0.000074 0.000084 -0.000009
5 C -0.324637 -2.293699 0.370968 0.000025 0.000060 0.000002
6 C -2.724897 -2.403405 1.423639 -0.000025 0.000033 0.000020
7 O 3.108214 0.156318 -1.196065 0.000026 -0.000005 -0.000024
8 Na 6.530114 0.329815 -2.700881 0.000001 0.000002 -0.000001
9 H -5.943788 -0.299085 2.774672 0.000002 -0.000006 0.000006
10 H -3.976502 3.849863 1.802330 -0.000002 0.000004 -0.000015
11 H 0.299838 4.061840 -0.069425 0.001020 0.001068 -0.000380
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 59625.9 date: Mon May 30 23:40:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70729E-07
Largest S eigenvalue : 6.29053E-06
Time after variat. SCF: 58175.8
Time prior to 1st pass: 58175.8
Total DFT energy = -469.303223807168
One electron energy = -1310.652841205306
Coulomb energy = 564.017971714561
Exchange-Corr. energy = -57.625809709579
Nuclear repulsion energy = 334.957455393157
Numeric. integr. density = 60.000005417368
Total iterative time = 193.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000036 -0.000034 -0.000059
2 C -2.960568 2.117183 1.404737 0.000111 0.000285 -0.000058
3 C -0.561593 2.248826 0.352045 0.000931 0.000995 -0.000301
4 C 0.840778 0.042065 -0.201562 -0.000104 -0.000165 0.000037
5 C -0.324637 -2.293699 0.370968 0.000055 0.000014 -0.000054
6 C -2.724897 -2.403405 1.423639 -0.000024 0.000015 0.000026
7 O 3.108214 0.156318 -1.196065 -0.000002 0.000016 0.000021
8 Na 6.530114 0.329815 -2.700881 0.000003 -0.000000 -0.000003
9 H -5.943788 -0.299085 2.774672 0.000003 0.000017 -0.000001
10 H -3.976502 3.849863 1.802330 -0.000004 -0.000011 0.000023
11 H 0.279838 4.061840 -0.069425 -0.000991 -0.001099 0.000361
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 60158.6 date: Mon May 30 23:49:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.68515E-07
Largest S eigenvalue : 6.29407E-06
Time after variat. SCF: 58570.5
Time prior to 1st pass: 58570.5
Total DFT energy = -469.303213877015
One electron energy = -1310.592909002860
Coulomb energy = 563.987933067881
Exchange-Corr. energy = -57.623307532409
Nuclear repulsion energy = 334.925069590373
Numeric. integr. density = 60.000005877789
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000015 -0.000038 -0.000017
2 C -2.960568 2.117183 1.404737 0.000004 0.000011 0.000002
3 C -0.561593 2.248826 0.352045 -0.000984 -0.002653 0.000494
4 C 0.840778 0.042065 -0.201562 -0.000190 -0.000271 0.000098
5 C -0.324637 -2.293699 0.370968 0.000053 -0.000013 -0.000029
6 C -2.724897 -2.403405 1.423639 -0.000009 0.000040 0.000016
7 O 3.108214 0.156318 -1.196065 0.000036 0.000049 -0.000014
8 Na 6.530114 0.329815 -2.700881 0.000004 -0.000002 -0.000003
9 H -5.943788 -0.299085 2.774672 0.000018 0.000007 -0.000004
10 H -3.976502 3.849863 1.802330 -0.000011 0.000012 0.000006
11 H 0.289838 4.071840 -0.069425 0.001078 0.002851 -0.000548
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 60542.2 date: Mon May 30 23:55:32 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.71637E-07
Largest S eigenvalue : 6.29583E-06
Time after variat. SCF: 58953.0
Time prior to 1st pass: 58953.1
Total DFT energy = -469.303213333110
One electron energy = -1310.685266426537
Coulomb energy = 564.032988452166
Exchange-Corr. energy = -57.626553251712
Nuclear repulsion energy = 334.975617892972
Numeric. integr. density = 60.000005247624
Total iterative time = 192.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000009 -0.000030 -0.000011
2 C -2.960568 2.117183 1.404737 0.000040 0.000005 -0.000014
3 C -0.561593 2.248826 0.352045 0.000943 0.002757 -0.000478
4 C 0.840778 0.042065 -0.201562 0.000162 0.000192 -0.000071
5 C -0.324637 -2.293699 0.370968 0.000028 0.000086 -0.000023
6 C -2.724897 -2.403405 1.423639 -0.000041 0.000006 0.000031
7 O 3.108214 0.156318 -1.196065 -0.000013 -0.000039 0.000011
8 Na 6.530114 0.329815 -2.700881 0.000000 0.000003 -0.000001
9 H -5.943788 -0.299085 2.774672 -0.000013 0.000003 0.000009
10 H -3.976502 3.849863 1.802330 0.000005 -0.000019 0.000002
11 H 0.289838 4.051840 -0.069425 -0.001094 -0.002936 0.000546
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 60928.1 date: Tue May 31 00:01:58 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70527E-07
Largest S eigenvalue : 6.29313E-06
Time after variat. SCF: 59335.8
Time prior to 1st pass: 59335.8
Total DFT energy = -469.303227100773
One electron energy = -1310.646141511613
Coulomb energy = 564.014196080584
Exchange-Corr. energy = -57.625347727157
Nuclear repulsion energy = 334.954066057412
Numeric. integr. density = 60.000005491667
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000048 -0.000030 0.000036
2 C -2.960568 2.117183 1.404737 0.000070 0.000131 -0.000020
3 C -0.561593 2.248826 0.352045 0.000273 0.000503 -0.000438
4 C 0.840778 0.042065 -0.201562 -0.000034 -0.000084 0.000068
5 C -0.324637 -2.293699 0.370968 0.000070 0.000031 0.000011
6 C -2.724897 -2.403405 1.423639 -0.000029 0.000019 0.000019
7 O 3.108214 0.156318 -1.196065 -0.000010 0.000008 -0.000031
8 Na 6.530114 0.329815 -2.700881 0.000003 0.000000 -0.000001
9 H -5.943788 -0.299085 2.774672 0.000005 0.000010 0.000008
10 H -3.976502 3.849863 1.802330 -0.000022 -0.000009 -0.000030
11 H 0.289838 4.061840 -0.059425 -0.000358 -0.000554 0.000387
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 61311.3 date: Tue May 31 00:08:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69839E-07
Largest S eigenvalue : 6.29696E-06
Time after variat. SCF: 59718.4
Time prior to 1st pass: 59718.4
Total DFT energy = -469.303226878341
One electron energy = -1310.631679215923
Coulomb energy = 564.006533326643
Exchange-Corr. energy = -57.624492523224
Nuclear repulsion energy = 334.946411534163
Numeric. integr. density = 60.000005642870
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000041 -0.000038 -0.000065
2 C -2.960568 2.117183 1.404737 -0.000025 -0.000112 0.000008
3 C -0.561593 2.248826 0.352045 -0.000359 -0.000476 0.000482
4 C 0.840778 0.042065 -0.201562 0.000003 0.000004 -0.000040
5 C -0.324637 -2.293699 0.370968 0.000011 0.000044 -0.000063
6 C -2.724897 -2.403405 1.423639 -0.000021 0.000029 0.000028
7 O 3.108214 0.156318 -1.196065 0.000034 0.000003 0.000027
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000001 -0.000003
9 H -5.943788 -0.299085 2.774672 -0.000000 0.000000 -0.000003
10 H -3.976502 3.849863 1.802330 0.000015 0.000002 0.000038
11 H 0.289838 4.061840 -0.079425 0.000385 0.000542 -0.000417
12 H 0.710351 -4.012210 -0.035314 0.000000 0.000000 0.000000
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 61694.3 date: Tue May 31 00:14:45 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69296E-07
Largest S eigenvalue : 6.29926E-06
Time after variat. SCF: 60100.9
Time prior to 1st pass: 60100.9
Total DFT energy = -469.303222556246
One electron energy = -1310.620378489189
Coulomb energy = 564.000530746026
Exchange-Corr. energy = -57.623873292538
Nuclear repulsion energy = 334.940498479455
Numeric. integr. density = 60.000005748933
Total iterative time = 192.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000027 -0.000036 0.000030
2 C -2.960568 2.117183 1.404737 0.000024 -0.000002 -0.000010
3 C -0.561593 2.248826 0.352045 -0.000053 -0.000001 0.000046
4 C 0.840778 0.042065 -0.201562 0.000065 -0.000132 0.000001
5 C -0.324637 -2.293699 0.370968 -0.001154 0.001161 0.000328
6 C -2.724897 -2.403405 1.423639 -0.000140 0.000286 0.000071
7 O 3.108214 0.156318 -1.196065 0.000027 0.000013 -0.000025
8 Na 6.530114 0.329815 -2.700881 0.000002 -0.000000 -0.000001
9 H -5.943788 -0.299085 2.774672 0.000002 0.000017 0.000006
10 H -3.976502 3.849863 1.802330 0.000001 -0.000012 -0.000001
11 H 0.289838 4.061840 -0.069425 0.000013 -0.000023 -0.000013
12 H 0.720351 -4.012210 -0.035314 0.001234 -0.001256 -0.000405
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 62077.6 date: Tue May 31 00:21:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70884E-07
Largest S eigenvalue : 6.29063E-06
Time after variat. SCF: 60483.7
Time prior to 1st pass: 60483.7
Total DFT energy = -469.303222175313
One electron energy = -1310.657564828894
Coulomb energy = 564.020262041271
Exchange-Corr. energy = -57.625972426130
Nuclear repulsion energy = 334.960053038440
Numeric. integr. density = 60.000005380815
Total iterative time = 194.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000035 -0.000032 -0.000059
2 C -2.960568 2.117183 1.404737 0.000020 0.000020 -0.000003
3 C -0.561593 2.248826 0.352045 -0.000030 0.000036 -0.000009
4 C 0.840778 0.042065 -0.201562 -0.000096 0.000052 0.000027
5 C -0.324637 -2.293699 0.370968 0.001233 -0.001106 -0.000385
6 C -2.724897 -2.403405 1.423639 0.000093 -0.000241 -0.000026
7 O 3.108214 0.156318 -1.196065 -0.000003 -0.000002 0.000022
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000002 -0.000003
9 H -5.943788 -0.299085 2.774672 0.000003 -0.000006 -0.000000
10 H -3.976502 3.849863 1.802330 -0.000007 0.000005 0.000009
11 H 0.289838 4.061840 -0.069425 0.000012 0.000005 -0.000010
12 H 0.700351 -4.012210 -0.035314 -0.001266 0.001261 0.000423
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 62634.1 date: Tue May 31 00:30:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.71564E-07
Largest S eigenvalue : 6.29628E-06
Time after variat. SCF: 60867.0
Time prior to 1st pass: 60867.0
Total DFT energy = -469.303214793276
One electron energy = -1310.683553317642
Coulomb energy = 564.032030989544
Exchange-Corr. energy = -57.626450557273
Nuclear repulsion energy = 334.974758092095
Numeric. integr. density = 60.000005265019
Total iterative time = 194.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000011 -0.000040 -0.000006
2 C -2.960568 2.117183 1.404737 0.000005 0.000024 0.000000
3 C -0.561593 2.248826 0.352045 -0.000050 -0.000034 0.000025
4 C 0.840778 0.042065 -0.201562 0.000195 -0.000265 -0.000071
5 C -0.324637 -2.293699 0.370968 0.001187 -0.002484 -0.000467
6 C -2.724897 -2.403405 1.423639 -0.000019 0.000056 0.000020
7 O 3.108214 0.156318 -1.196065 -0.000016 0.000048 0.000008
8 Na 6.530114 0.329815 -2.700881 0.000000 -0.000002 -0.000001
9 H -5.943788 -0.299085 2.774672 -0.000013 0.000007 0.000010
10 H -3.976502 3.849863 1.802330 -0.000013 0.000014 0.000007
11 H 0.289838 4.061840 -0.069425 0.000023 -0.000011 -0.000016
12 H 0.710351 -4.002210 -0.035314 -0.001299 0.002677 0.000501
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 63212.7 date: Tue May 31 00:40:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.68587E-07
Largest S eigenvalue : 6.29361E-06
Time after variat. SCF: 61251.4
Time prior to 1st pass: 61251.4
Total DFT energy = -469.303214947481
One electron energy = -1310.594589383133
Coulomb energy = 563.988869957294
Exchange-Corr. energy = -57.623407751563
Nuclear repulsion energy = 334.925912229922
Numeric. integr. density = 60.000005863098
Total iterative time = 195.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000018 -0.000029 -0.000022
2 C -2.960568 2.117183 1.404737 0.000039 -0.000005 -0.000013
3 C -0.561593 2.248826 0.352045 -0.000033 0.000070 0.000012
4 C 0.840778 0.042065 -0.201562 -0.000222 0.000182 0.000097
5 C -0.324637 -2.293699 0.370968 -0.001062 0.002504 0.000398
6 C -2.724897 -2.403405 1.423639 -0.000031 -0.000006 0.000027
7 O 3.108214 0.156318 -1.196065 0.000039 -0.000037 -0.000012
8 Na 6.530114 0.329815 -2.700881 0.000004 0.000004 -0.000003
9 H -5.943788 -0.299085 2.774672 0.000018 0.000004 -0.000004
10 H -3.976502 3.849863 1.802330 0.000007 -0.000021 0.000000
11 H 0.289838 4.061840 -0.069425 0.000002 -0.000007 -0.000007
12 H 0.710351 -4.022210 -0.035314 0.001224 -0.002638 -0.000472
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 63810.4 date: Tue May 31 00:50:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70520E-07
Largest S eigenvalue : 6.29313E-06
Time after variat. SCF: 61654.3
Time prior to 1st pass: 61654.3
Total DFT energy = -469.303226982242
One electron energy = -1310.645767027832
Coulomb energy = 564.014019796745
Exchange-Corr. energy = -57.625334899487
Nuclear repulsion energy = 334.953855148331
Numeric. integr. density = 60.000005497932
Total iterative time = 196.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000048 -0.000032 0.000036
2 C -2.960568 2.117183 1.404737 0.000017 0.000014 -0.000011
3 C -0.561593 2.248826 0.352045 -0.000013 0.000028 0.000055
4 C 0.840778 0.042065 -0.201562 -0.000040 0.000003 0.000068
5 C -0.324637 -2.293699 0.370968 0.000393 -0.000395 -0.000474
6 C -2.724897 -2.403405 1.423639 0.000036 -0.000093 0.000010
7 O 3.108214 0.156318 -1.196065 -0.000009 -0.000000 -0.000031
8 Na 6.530114 0.329815 -2.700881 0.000003 0.000002 -0.000001
9 H -5.943788 -0.299085 2.774672 0.000006 0.000001 0.000008
10 H -3.976502 3.849863 1.802330 -0.000009 0.000001 -0.000002
11 H 0.289838 4.061840 -0.069425 0.000011 -0.000002 -0.000015
12 H 0.710351 -4.012210 -0.025314 -0.000429 0.000476 0.000396
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 64390.0 date: Tue May 31 00:59:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69846E-07
Largest S eigenvalue : 6.29697E-06
Time after variat. SCF: 62039.9
Time prior to 1st pass: 62040.0
Total DFT energy = -469.303227099398
One electron energy = -1310.632052426929
Coulomb energy = 564.006708787691
Exchange-Corr. energy = -57.624505259869
Nuclear repulsion energy = 334.946621799710
Numeric. integr. density = 60.000005638018
Total iterative time = 195.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000041 -0.000035 -0.000065
2 C -2.960568 2.117183 1.404737 0.000026 0.000004 -0.000002
3 C -0.561593 2.248826 0.352045 -0.000070 0.000007 -0.000018
4 C 0.840778 0.042065 -0.201562 0.000009 -0.000084 -0.000041
5 C -0.324637 -2.293699 0.370968 -0.000317 0.000478 0.000430
6 C -2.724897 -2.403405 1.423639 -0.000083 0.000140 0.000036
7 O 3.108214 0.156318 -1.196065 0.000033 0.000010 0.000027
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000000 -0.000003
9 H -5.943788 -0.299085 2.774672 -0.000001 0.000010 -0.000004
10 H -3.976502 3.849863 1.802330 0.000003 -0.000007 0.000009
11 H 0.289838 4.061840 -0.069425 0.000015 -0.000016 -0.000008
12 H 0.710351 -4.012210 -0.045314 0.000402 -0.000498 -0.000391
13 H -3.555144 -4.229110 1.835819 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 64995.3 date: Tue May 31 01:09:45 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70251E-07
Largest S eigenvalue : 6.30007E-06
Time after variat. SCF: 62443.6
Time prior to 1st pass: 62443.6
Total DFT energy = -469.303223740800
One electron energy = -1310.661083514134
Coulomb energy = 564.021659663291
Exchange-Corr. energy = -57.625654784150
Nuclear repulsion energy = 334.961854894192
Numeric. integr. density = 60.000005402141
Total iterative time = 195.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000113 0.000095 -0.000054
2 C -2.960568 2.117183 1.404737 0.000005 0.000032 0.000028
3 C -0.561593 2.248826 0.352045 -0.000044 0.000028 0.000016
4 C 0.840778 0.042065 -0.201562 -0.000042 -0.000035 0.000060
5 C -0.324637 -2.293699 0.370968 -0.000049 -0.000252 0.000036
6 C -2.724897 -2.403405 1.423639 -0.001020 -0.000931 0.000331
7 O 3.108214 0.156318 -1.196065 0.000009 -0.000008 -0.000003
8 Na 6.530114 0.329815 -2.700881 0.000003 0.000001 -0.000002
9 H -5.943788 -0.299085 2.774672 0.000009 -0.000001 -0.000016
10 H -3.976502 3.849863 1.802330 -0.000002 0.000010 0.000004
11 H 0.289838 4.061840 -0.069425 0.000017 0.000001 -0.000017
12 H 0.710351 -4.012210 -0.035314 -0.000014 0.000000 -0.000014
13 H -3.545144 -4.229110 1.835819 0.001015 0.001060 -0.000369
atom: 13 xyz: 1(-) wall time: 65571.0 date: Tue May 31 01:19:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.69917E-07
Largest S eigenvalue : 6.28993E-06
Time after variat. SCF: 62827.5
Time prior to 1st pass: 62827.5
Total DFT energy = -469.303223847384
One electron energy = -1310.616813658748
Coulomb energy = 563.999101379569
Exchange-Corr. energy = -57.624188012682
Nuclear repulsion energy = 334.938676444477
Numeric. integr. density = 60.000005727556
Total iterative time = 193.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000106 -0.000164 0.000025
2 C -2.960568 2.117183 1.404737 0.000038 -0.000010 -0.000041
3 C -0.561593 2.248826 0.352045 -0.000038 0.000008 0.000021
4 C 0.840778 0.042065 -0.201562 0.000012 -0.000047 -0.000032
5 C -0.324637 -2.293699 0.370968 0.000128 0.000324 -0.000087
6 C -2.724897 -2.403405 1.423639 0.000976 0.000970 -0.000282
7 O 3.108214 0.156318 -1.196065 0.000014 0.000018 -0.000000
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000001 -0.000002
9 H -5.943788 -0.299085 2.774672 -0.000004 0.000012 0.000021
10 H -3.976502 3.849863 1.802330 -0.000005 -0.000017 0.000004
11 H 0.289838 4.061840 -0.069425 0.000009 -0.000019 -0.000006
12 H 0.710351 -4.012210 -0.035314 -0.000017 -0.000016 0.000025
13 H -3.565144 -4.229110 1.835819 -0.001010 -0.001061 0.000354
atom: 13 xyz: 2(+) wall time: 66171.9 date: Tue May 31 01:29:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70034E-07
Largest S eigenvalue : 6.29619E-06
Time after variat. SCF: 63227.7
Time prior to 1st pass: 63227.8
Total DFT energy = -469.303213542899
One electron energy = -1310.683037967651
Coulomb energy = 564.032986136171
Exchange-Corr. energy = -57.626564217136
Nuclear repulsion energy = 334.973402505717
Numeric. integr. density = 60.000005227381
Total iterative time = 195.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000128 -0.000250 0.000050
2 C -2.960568 2.117183 1.404737 0.000027 -0.000040 -0.000006
3 C -0.561593 2.248826 0.352045 -0.000027 0.000039 0.000011
4 C 0.840778 0.042065 -0.201562 -0.000013 -0.000046 0.000015
5 C -0.324637 -2.293699 0.370968 0.000020 0.000031 -0.000016
6 C -2.724897 -2.403405 1.423639 -0.001002 -0.002720 0.000515
7 O 3.108214 0.156318 -1.196065 0.000033 0.000004 -0.000011
8 Na 6.530114 0.329815 -2.700881 0.000003 0.000002 -0.000002
9 H -5.943788 -0.299085 2.774672 0.000016 0.000018 -0.000005
10 H -3.976502 3.849863 1.802330 -0.000012 -0.000005 0.000008
11 H 0.289838 4.061840 -0.069425 0.000021 0.000013 -0.000016
12 H 0.710351 -4.012210 -0.035314 -0.000021 0.000007 0.000007
13 H -3.555144 -4.219110 1.835819 0.001084 0.002949 -0.000550
atom: 13 xyz: 2(-) wall time: 66746.6 date: Tue May 31 01:38:57 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70108E-07
Largest S eigenvalue : 6.29375E-06
Time after variat. SCF: 63614.4
Time prior to 1st pass: 63614.4
Total DFT energy = -469.303213701066
One electron energy = -1310.595127886248
Coulomb energy = 563.987927363313
Exchange-Corr. energy = -57.623295726770
Nuclear repulsion energy = 334.927282548638
Numeric. integr. density = 60.000005899555
Total iterative time = 192.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000134 0.000180 -0.000078
2 C -2.960568 2.117183 1.404737 0.000017 0.000062 -0.000007
3 C -0.561593 2.248826 0.352045 -0.000055 -0.000003 0.000025
4 C 0.840778 0.042065 -0.201562 -0.000017 -0.000037 0.000012
5 C -0.324637 -2.293699 0.370968 0.000061 0.000045 -0.000036
6 C -2.724897 -2.403405 1.423639 0.000912 0.002697 -0.000448
7 O 3.108214 0.156318 -1.196065 -0.000009 0.000007 0.000008
8 Na 6.530114 0.329815 -2.700881 0.000001 -0.000000 -0.000002
9 H -5.943788 -0.299085 2.774672 -0.000011 -0.000007 0.000010
10 H -3.976502 3.849863 1.802330 0.000006 -0.000001 -0.000000
11 H 0.289838 4.061840 -0.069425 0.000004 -0.000030 -0.000007
12 H 0.710351 -4.012210 -0.035314 -0.000009 -0.000023 0.000005
13 H -3.555144 -4.239110 1.835819 -0.001033 -0.002890 0.000519
atom: 13 xyz: 3(+) wall time: 67318.4 date: Tue May 31 01:48:29 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70059E-07
Largest S eigenvalue : 6.29294E-06
Time after variat. SCF: 63996.7
Time prior to 1st pass: 63996.7
Total DFT energy = -469.303226971726
One electron energy = -1310.628141881289
Coulomb energy = 564.004927927240
Exchange-Corr. energy = -57.624565259443
Nuclear repulsion energy = 334.944552241765
Numeric. integr. density = 60.000005650079
Total iterative time = 192.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 -0.000031 -0.000081 0.000030
2 C -2.960568 2.117183 1.404737 0.000059 0.000003 0.000042
3 C -0.561593 2.248826 0.352045 -0.000045 0.000011 0.000012
4 C 0.840778 0.042065 -0.201562 0.000032 -0.000039 0.000072
5 C -0.324637 -2.293699 0.370968 0.000098 0.000165 -0.000021
6 C -2.724897 -2.403405 1.423639 0.000283 0.000506 -0.000483
7 O 3.108214 0.156318 -1.196065 0.000008 0.000011 -0.000006
8 Na 6.530114 0.329815 -2.700881 0.000002 0.000001 -0.000002
9 H -5.943788 -0.299085 2.774672 -0.000017 0.000006 -0.000025
10 H -3.976502 3.849863 1.802330 -0.000003 -0.000010 0.000005
11 H 0.289838 4.061840 -0.069425 0.000007 -0.000015 -0.000016
12 H 0.710351 -4.012210 -0.035314 -0.000034 -0.000013 -0.000028
13 H -3.555144 -4.229110 1.845819 -0.000360 -0.000545 0.000421
atom: 13 xyz: 3(-) wall time: 67899.6 date: Tue May 31 01:58:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70259E-07
Largest S eigenvalue : 6.29745E-06
Time after variat. SCF: 64378.2
Time prior to 1st pass: 64378.2
Total DFT energy = -469.303226875984
One electron energy = -1310.649674952403
Coulomb energy = 564.015792421328
Exchange-Corr. energy = -57.625274499454
Nuclear repulsion energy = 334.955930154546
Numeric. integr. density = 60.000005489976
Total iterative time = 192.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.074765 -0.205173 1.954598 0.000038 0.000011 -0.000058
2 C -2.960568 2.117183 1.404737 -0.000016 0.000015 -0.000055
3 C -0.561593 2.248826 0.352045 -0.000038 0.000024 0.000025
4 C 0.840778 0.042065 -0.201562 -0.000063 -0.000043 -0.000044
5 C -0.324637 -2.293699 0.370968 -0.000019 -0.000091 -0.000031
6 C -2.724897 -2.403405 1.423639 -0.000329 -0.000450 0.000522
7 O 3.108214 0.156318 -1.196065 0.000015 -0.000000 0.000003
8 Na 6.530114 0.329815 -2.700881 0.000003 0.000001 -0.000003
9 H -5.943788 -0.299085 2.774672 0.000022 0.000004 0.000030
10 H -3.976502 3.849863 1.802330 -0.000004 0.000003 0.000002
11 H 0.289838 4.061840 -0.069425 0.000019 -0.000002 -0.000006
12 H 0.710351 -4.012210 -0.035314 0.000004 -0.000002 0.000040
13 H -3.555144 -4.229110 1.825819 0.000367 0.000530 -0.000425
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.6358 -0.0016 -0.2274 -0.1494 -0.1014 0.0419 -0.0206 -0.0248
2 -0.0016 0.6380 -0.0136 -0.0429 -0.2786 0.0244 -0.0667 0.0224
3 -0.2274 -0.0136 0.2159 0.0403 0.0502 -0.0789 0.0148 0.0105
4 -0.1494 -0.0429 0.0403 0.5959 -0.0293 -0.2016 -0.2942 -0.0385
5 -0.1014 -0.2786 0.0502 -0.0293 0.7049 -0.0026 0.0186 -0.1329
6 0.0419 0.0244 -0.0789 -0.2016 -0.0026 0.2217 0.1037 0.0189
7 -0.0206 -0.0667 0.0148 -0.2942 0.0186 0.1037 0.5974 0.0363
8 -0.0248 0.0224 0.0105 -0.0385 -0.1329 0.0189 0.0363 0.6744
9 0.0148 0.0308 0.0017 0.1036 -0.0077 -0.1012 -0.2125 -0.0301
10 0.0058 0.0039 -0.0053 -0.0275 0.0223 0.0119 -0.1358 0.0774
11 0.0039 -0.0691 0.0000 0.0631 0.0448 -0.0288 0.0297 -0.2419
12 -0.0052 -0.0000 -0.0036 0.0121 -0.0097 -0.0040 0.0279 -0.0294
13 -0.0299 0.0614 0.0154 -0.0339 -0.0273 0.0145 0.0457 -0.0071
14 0.0194 0.0315 -0.0091 -0.0115 -0.0135 0.0053 0.0188 -0.0454
15 0.0178 -0.0293 0.0021 0.0107 0.0098 -0.0074 -0.0176 0.0059
16 -0.1658 0.0552 0.0448 0.0479 0.0292 -0.0187 -0.0326 0.0113
17 0.1138 -0.2630 -0.0443 -0.0214 -0.0667 0.0113 0.0235 -0.0113
18 0.0432 -0.0184 -0.0783 -0.0175 -0.0111 0.0149 0.0125 -0.0044
19 -0.0099 -0.0007 0.0039 0.0119 0.0089 -0.0029 -0.0478 0.0141
20 -0.0009 0.0079 0.0001 -0.0073 -0.0092 0.0036 0.0436 0.0082
21 0.0042 0.0002 -0.0028 -0.0030 -0.0041 0.0072 0.0255 -0.0057
22 -0.0014 -0.0000 0.0006 0.0005 0.0023 -0.0003 0.0032 -0.0022
23 -0.0002 -0.0022 0.0002 -0.0023 -0.0001 0.0010 0.0021 0.0003
24 0.0014 0.0001 -0.0006 -0.0008 -0.0017 0.0004 -0.0019 0.0011
25 -0.2811 -0.0111 0.1114 -0.0116 -0.0003 0.0051 -0.0006 -0.0002
26 -0.0110 -0.0589 0.0057 -0.0271 0.0028 0.0118 -0.0020 -0.0043
27 0.1111 0.0057 -0.0759 0.0061 0.0003 -0.0026 0.0030 0.0003
28 0.0106 -0.0097 -0.0032 -0.1214 0.1111 0.0345 -0.0120 0.0276
29 0.0165 -0.0212 -0.0066 0.1116 -0.2499 -0.0430 0.0010 0.0023
30 -0.0040 0.0044 0.0044 0.0344 -0.0427 -0.0495 0.0072 -0.0122
31 -0.0032 -0.0001 0.0045 -0.0088 -0.0275 0.0050 -0.0975 -0.0972
32 0.0012 -0.0004 -0.0003 -0.0018 0.0003 0.0008 -0.0964 -0.2705
33 0.0044 0.0004 0.0051 0.0047 0.0122 -0.0014 0.0316 0.0489
34 -0.0031 -0.0002 0.0044 0.0002 -0.0011 -0.0003 -0.0012 -0.0019
35 -0.0014 -0.0006 0.0008 -0.0017 0.0014 0.0007 -0.0008 -0.0052
36 0.0045 0.0001 0.0050 -0.0004 0.0005 -0.0005 0.0029 0.0010
37 0.0110 0.0129 -0.0040 -0.0017 0.0021 0.0035 -0.0003 0.0010
38 -0.0131 -0.0215 0.0064 0.0005 -0.0051 0.0001 0.0014 0.0021
39 -0.0034 -0.0046 0.0044 0.0038 -0.0006 0.0048 -0.0003 -0.0006
9 10 11 12 13 14 15 16
1 0.0148 0.0058 0.0039 -0.0052 -0.0299 0.0194 0.0178 -0.1658
2 0.0308 0.0039 -0.0691 -0.0000 0.0614 0.0315 -0.0293 0.0552
3 0.0017 -0.0053 0.0000 -0.0036 0.0154 -0.0091 0.0021 0.0448
4 0.1036 -0.0275 0.0631 0.0121 -0.0339 -0.0115 0.0107 0.0479
5 -0.0077 0.0223 0.0448 -0.0097 -0.0273 -0.0135 0.0098 0.0292
6 -0.1012 0.0119 -0.0288 -0.0040 0.0145 0.0053 -0.0074 -0.0187
7 -0.2125 -0.1358 0.0297 0.0279 0.0457 0.0188 -0.0176 -0.0326
8 -0.0301 0.0774 -0.2419 -0.0294 -0.0071 -0.0454 0.0059 0.0113
9 0.2113 0.0263 -0.0084 -0.0823 -0.0168 -0.0068 0.0142 0.0129
10 0.0263 0.6179 -0.0000 -0.1933 -0.1254 -0.0614 0.0246 -0.0209
11 -0.0084 -0.0000 0.6053 -0.0116 -0.0180 -0.2506 0.0109 -0.0726
12 -0.0823 -0.1933 -0.0116 0.2646 0.0244 0.0317 -0.0820 0.0115
13 -0.0168 -0.1254 -0.0180 0.0244 0.6061 -0.0449 -0.2139 -0.2930
14 -0.0068 -0.0614 -0.2506 0.0317 -0.0449 0.6665 0.0039 0.0207
15 0.0142 0.0246 0.0109 -0.0820 -0.2139 0.0039 0.2110 0.1030
16 0.0129 -0.0209 -0.0726 0.0115 -0.2930 0.0207 0.1030 0.5908
17 -0.0100 -0.0300 0.0329 0.0123 -0.0379 -0.1316 0.0186 0.0157
18 -0.0078 0.0107 0.0313 -0.0045 0.1045 -0.0072 -0.1016 -0.2006
19 0.0267 -0.3253 -0.0116 0.1172 -0.0410 -0.0190 0.0246 0.0113
20 -0.0189 -0.0116 -0.0856 0.0058 -0.0488 0.0017 0.0217 0.0090
21 0.0031 0.1182 0.0061 -0.1095 0.0252 0.0083 0.0029 -0.0036
22 -0.0014 -0.0007 -0.0000 0.0004 0.0031 0.0025 -0.0015 0.0007
23 -0.0009 0.0015 -0.0047 -0.0005 -0.0015 0.0005 0.0006 0.0028
24 0.0007 -0.0032 -0.0002 0.0015 -0.0017 -0.0013 0.0007 -0.0009
25 0.0028 -0.0011 0.0000 0.0003 -0.0008 0.0007 0.0029 -0.0143
26 0.0011 -0.0001 -0.0011 0.0001 0.0021 -0.0043 -0.0006 0.0244
27 0.0046 0.0004 0.0000 -0.0005 0.0030 0.0001 0.0046 0.0059
28 0.0060 -0.0026 -0.0008 0.0046 -0.0000 -0.0012 -0.0003 -0.0014
29 -0.0004 -0.0004 -0.0006 0.0004 -0.0017 0.0018 0.0007 -0.0000
30 0.0006 0.0047 0.0004 0.0058 -0.0004 0.0005 -0.0006 0.0037
31 0.0318 0.0089 0.0125 -0.0023 -0.0015 0.0023 0.0028 -0.0001
32 0.0486 -0.0176 -0.0232 0.0084 0.0012 -0.0049 -0.0003 0.0016
33 -0.0460 -0.0018 -0.0044 0.0054 0.0030 -0.0006 0.0037 -0.0004
34 0.0027 0.0080 -0.0092 -0.0013 -0.1193 0.1133 0.0356 -0.0117
35 0.0006 0.0208 -0.0224 -0.0084 0.1125 -0.2494 -0.0433 0.0006
36 0.0037 -0.0024 0.0044 0.0054 0.0355 -0.0436 -0.0452 0.0060
37 -0.0002 -0.0027 0.0006 0.0046 -0.0089 -0.0288 0.0061 -0.0998
38 -0.0007 0.0002 -0.0005 0.0001 -0.0021 -0.0007 0.0010 -0.0957
39 -0.0006 0.0047 0.0002 0.0058 0.0059 0.0128 0.0005 0.0306
17 18 19 20 21 22 23 24
1 0.1138 0.0432 -0.0099 -0.0009 0.0042 -0.0014 -0.0002 0.0014
2 -0.2630 -0.0184 -0.0007 0.0079 0.0002 -0.0000 -0.0022 0.0001
3 -0.0443 -0.0783 0.0039 0.0001 -0.0028 0.0006 0.0002 -0.0006
4 -0.0214 -0.0175 0.0119 -0.0073 -0.0030 0.0005 -0.0023 -0.0008
5 -0.0667 -0.0111 0.0089 -0.0092 -0.0041 0.0023 -0.0001 -0.0017
6 0.0113 0.0149 -0.0029 0.0036 0.0072 -0.0003 0.0010 0.0004
7 0.0235 0.0125 -0.0478 0.0436 0.0255 0.0032 0.0021 -0.0019
8 -0.0113 -0.0044 0.0141 0.0082 -0.0057 -0.0022 0.0003 0.0011
9 -0.0100 -0.0078 0.0267 -0.0189 0.0031 -0.0014 -0.0009 0.0007
10 -0.0300 0.0107 -0.3253 -0.0116 0.1182 -0.0007 0.0015 -0.0032
11 0.0329 0.0313 -0.0116 -0.0856 0.0061 -0.0000 -0.0047 -0.0002
12 0.0123 -0.0045 0.1172 0.0058 -0.1095 0.0004 -0.0005 0.0015
13 -0.0379 0.1045 -0.0410 -0.0488 0.0252 0.0031 -0.0015 -0.0017
14 -0.1316 -0.0072 -0.0190 0.0017 0.0083 0.0025 0.0005 -0.0013
15 0.0186 -0.1016 0.0246 0.0217 0.0029 -0.0015 0.0006 0.0007
16 0.0157 -0.2006 0.0113 0.0090 -0.0036 0.0007 0.0028 -0.0009
17 0.7099 -0.0224 -0.0068 -0.0089 0.0038 -0.0022 -0.0006 0.0017
18 -0.0224 0.2218 -0.0022 -0.0035 0.0072 -0.0002 -0.0012 0.0003
19 -0.0068 -0.0022 0.4869 0.0206 -0.2008 -0.0884 -0.0057 0.0419
20 -0.0089 -0.0035 0.0206 0.0765 -0.0103 -0.0045 -0.0003 0.0021
21 0.0038 0.0072 -0.2008 -0.0103 0.1172 0.0385 0.0025 -0.0192
22 -0.0022 -0.0002 -0.0884 -0.0045 0.0385 0.0866 0.0044 -0.0381
23 -0.0006 -0.0012 -0.0057 -0.0003 0.0025 0.0044 0.0009 -0.0020
24 0.0017 0.0003 0.0419 0.0021 -0.0192 -0.0381 -0.0020 0.0172
25 -0.0015 0.0063 0.0046 0.0002 -0.0024 -0.0000 -0.0000 0.0000
26 0.0064 -0.0108 0.0006 0.0007 -0.0003 -0.0000 -0.0001 0.0000
27 0.0002 -0.0025 -0.0026 -0.0001 0.0004 0.0000 0.0000 -0.0000
28 -0.0017 0.0035 -0.0002 0.0013 -0.0002 0.0001 0.0000 -0.0000
29 -0.0054 0.0003 -0.0021 -0.0002 0.0009 -0.0001 0.0001 0.0000
30 0.0011 0.0048 -0.0003 -0.0006 -0.0005 -0.0000 0.0000 0.0000
31 0.0009 -0.0003 0.0014 -0.0011 -0.0023 -0.0001 0.0001 0.0001
32 0.0017 -0.0007 0.0024 0.0044 -0.0013 0.0002 -0.0003 -0.0001
33 -0.0005 -0.0005 -0.0022 0.0002 -0.0029 0.0001 -0.0001 0.0001
34 0.0263 0.0048 0.0015 0.0007 -0.0024 -0.0000 -0.0001 0.0001
35 0.0031 -0.0003 -0.0028 0.0042 0.0010 -0.0002 -0.0003 0.0001
36 -0.0116 -0.0013 -0.0021 -0.0005 -0.0029 0.0001 0.0001 0.0001
37 -0.0951 0.0306 -0.0002 -0.0013 -0.0001 0.0001 -0.0000 -0.0000
38 -0.2708 0.0482 0.0021 -0.0001 -0.0009 0.0001 0.0001 -0.0000
39 0.0478 -0.0502 -0.0004 0.0006 -0.0005 -0.0000 -0.0000 0.0000
25 26 27 28 29 30 31 32
1 -0.2811 -0.0110 0.1111 0.0106 0.0165 -0.0040 -0.0032 0.0012
2 -0.0111 -0.0589 0.0057 -0.0097 -0.0212 0.0044 -0.0001 -0.0004
3 0.1114 0.0057 -0.0759 -0.0032 -0.0066 0.0044 0.0045 -0.0003
4 -0.0116 -0.0271 0.0061 -0.1214 0.1116 0.0344 -0.0088 -0.0018
5 -0.0003 0.0028 0.0003 0.1111 -0.2499 -0.0427 -0.0275 0.0003
6 0.0051 0.0118 -0.0026 0.0345 -0.0430 -0.0495 0.0050 0.0008
7 -0.0006 -0.0020 0.0030 -0.0120 0.0010 0.0072 -0.0975 -0.0964
8 -0.0002 -0.0043 0.0003 0.0276 0.0023 -0.0122 -0.0972 -0.2705
9 0.0028 0.0011 0.0046 0.0060 -0.0004 0.0006 0.0318 0.0486
10 -0.0011 -0.0001 0.0004 -0.0026 -0.0004 0.0047 0.0089 -0.0176
11 0.0000 -0.0011 0.0000 -0.0008 -0.0006 0.0004 0.0125 -0.0232
12 0.0003 0.0001 -0.0005 0.0046 0.0004 0.0058 -0.0023 0.0084
13 -0.0008 0.0021 0.0030 -0.0000 -0.0017 -0.0004 -0.0015 0.0012
14 0.0007 -0.0043 0.0001 -0.0012 0.0018 0.0005 0.0023 -0.0049
15 0.0029 -0.0006 0.0046 -0.0003 0.0007 -0.0006 0.0028 -0.0003
16 -0.0143 0.0244 0.0059 -0.0014 -0.0000 0.0037 -0.0001 0.0016
17 -0.0015 0.0064 0.0002 -0.0017 -0.0054 0.0011 0.0009 0.0017
18 0.0063 -0.0108 -0.0025 0.0035 0.0003 0.0048 -0.0003 -0.0007
19 0.0046 0.0006 -0.0026 -0.0002 -0.0021 -0.0003 0.0014 0.0024
20 0.0002 0.0007 -0.0001 0.0013 -0.0002 -0.0006 -0.0011 0.0044
21 -0.0024 -0.0003 0.0004 -0.0002 0.0009 -0.0005 -0.0023 -0.0013
22 -0.0000 -0.0000 0.0000 0.0001 -0.0001 -0.0000 -0.0001 0.0002
23 -0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0003
24 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0001
25 0.3024 0.0124 -0.1230 0.0007 -0.0015 -0.0019 -0.0001 0.0015
26 0.0124 0.0579 -0.0064 0.0005 0.0012 -0.0003 -0.0011 0.0002
27 -0.1230 -0.0064 0.0761 -0.0019 0.0005 -0.0028 0.0004 -0.0007
28 0.0007 0.0005 -0.0019 0.1253 -0.1237 -0.0406 0.0001 -0.0008
29 -0.0015 0.0012 0.0005 -0.1237 0.2688 0.0476 0.0007 0.0015
30 -0.0019 -0.0003 -0.0028 -0.0406 0.0476 0.0415 -0.0019 0.0002
31 -0.0001 -0.0011 0.0004 0.0001 0.0007 -0.0019 0.1005 0.1085
32 0.0015 0.0002 -0.0007 -0.0008 0.0015 0.0002 0.1085 0.2893
33 0.0003 0.0005 0.0006 -0.0018 -0.0006 -0.0034 -0.0371 -0.0548
34 -0.0000 0.0011 0.0003 0.0004 -0.0009 -0.0005 0.0001 -0.0014
35 -0.0016 0.0002 0.0007 -0.0010 0.0018 0.0004 0.0011 -0.0002
36 0.0003 -0.0005 0.0006 -0.0006 0.0004 -0.0006 -0.0002 0.0007
37 0.0006 -0.0006 -0.0018 0.0002 0.0013 -0.0000 0.0004 0.0010
38 0.0013 0.0012 -0.0007 -0.0009 -0.0002 0.0004 0.0009 0.0021
39 -0.0019 0.0001 -0.0028 0.0001 -0.0007 0.0002 -0.0006 -0.0007
33 34 35 36 37 38 39
1 0.0044 -0.0031 -0.0014 0.0045 0.0110 -0.0131 -0.0034
2 0.0004 -0.0002 -0.0006 0.0001 0.0129 -0.0215 -0.0046
3 0.0051 0.0044 0.0008 0.0050 -0.0040 0.0064 0.0044
4 0.0047 0.0002 -0.0017 -0.0004 -0.0017 0.0005 0.0038
5 0.0122 -0.0011 0.0014 0.0005 0.0021 -0.0051 -0.0006
6 -0.0014 -0.0003 0.0007 -0.0005 0.0035 0.0001 0.0048
7 0.0316 -0.0012 -0.0008 0.0029 -0.0003 0.0014 -0.0003
8 0.0489 -0.0019 -0.0052 0.0010 0.0010 0.0021 -0.0006
9 -0.0460 0.0027 0.0006 0.0037 -0.0002 -0.0007 -0.0006
10 -0.0018 0.0080 0.0208 -0.0024 -0.0027 0.0002 0.0047
11 -0.0044 -0.0092 -0.0224 0.0044 0.0006 -0.0005 0.0002
12 0.0054 -0.0013 -0.0084 0.0054 0.0046 0.0001 0.0058
13 0.0030 -0.1193 0.1125 0.0355 -0.0089 -0.0021 0.0059
14 -0.0006 0.1133 -0.2494 -0.0436 -0.0288 -0.0007 0.0128
15 0.0037 0.0356 -0.0433 -0.0452 0.0061 0.0010 0.0005
16 -0.0004 -0.0117 0.0006 0.0060 -0.0998 -0.0957 0.0306
17 -0.0005 0.0263 0.0031 -0.0116 -0.0951 -0.2708 0.0478
18 -0.0005 0.0048 -0.0003 -0.0013 0.0306 0.0482 -0.0502
19 -0.0022 0.0015 -0.0028 -0.0021 -0.0002 0.0021 -0.0004
20 0.0002 0.0007 0.0042 -0.0005 -0.0013 -0.0001 0.0006
21 -0.0029 -0.0024 0.0010 -0.0029 -0.0001 -0.0009 -0.0005
22 0.0001 -0.0000 -0.0002 0.0001 0.0001 0.0001 -0.0000
23 -0.0001 -0.0001 -0.0003 0.0001 -0.0000 0.0001 -0.0000
24 0.0001 0.0001 0.0001 0.0001 -0.0000 -0.0000 0.0000
25 0.0003 -0.0000 -0.0016 0.0003 0.0006 0.0013 -0.0019
26 0.0005 0.0011 0.0002 -0.0005 -0.0006 0.0012 0.0001
27 0.0006 0.0003 0.0007 0.0006 -0.0018 -0.0007 -0.0028
28 -0.0018 0.0004 -0.0010 -0.0006 0.0002 -0.0009 0.0001
29 -0.0006 -0.0009 0.0018 0.0004 0.0013 -0.0002 -0.0007
30 -0.0034 -0.0005 0.0004 -0.0006 -0.0000 0.0004 0.0002
31 -0.0371 0.0001 0.0011 -0.0002 0.0004 0.0009 -0.0006
32 -0.0548 -0.0014 -0.0002 0.0007 0.0010 0.0021 -0.0007
33 0.0402 -0.0002 -0.0005 -0.0004 -0.0005 -0.0005 -0.0005
34 -0.0002 0.1250 -0.1260 -0.0415 0.0001 -0.0006 -0.0019
35 -0.0005 -0.1260 0.2658 0.0487 0.0008 0.0015 -0.0006
36 -0.0004 -0.0415 0.0487 0.0393 -0.0019 0.0001 -0.0034
37 -0.0005 0.0001 0.0008 -0.0019 0.1012 0.1059 -0.0363
38 -0.0005 -0.0006 0.0015 0.0001 0.1059 0.2920 -0.0536
39 -0.0005 -0.0019 -0.0006 -0.0034 -0.0363 -0.0536 0.0423
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.0281 [ -0.1349]
d_dipole_x/ = 0.0081 [ 0.0391]
d_dipole_x/ = -0.0920 [ -0.4421]
d_dipole_x/ = 0.0946 [ 0.4542]
d_dipole_x/ = -0.1583 [ -0.7601]
d_dipole_x/ = -0.1012 [ -0.4861]
d_dipole_x/ = -0.4380 [ -2.1036]
d_dipole_x/ = 0.5723 [ 2.7490]
d_dipole_x/ = 0.1679 [ 0.8067]
d_dipole_x/ = 1.8439 [ 8.8565]
d_dipole_x/ = 0.0943 [ 0.4528]
d_dipole_x/ = -0.7732 [ -3.7137]
d_dipole_x/ = -0.4006 [ -1.9244]
d_dipole_x/ = -0.6259 [ -3.0062]
d_dipole_x/ = 0.1686 [ 0.8098]
d_dipole_x/ = 0.0869 [ 0.4176]
d_dipole_x/ = 0.1437 [ 0.6901]
d_dipole_x/ = -0.1038 [ -0.4986]
d_dipole_x/ = -2.3075 [ -11.0833]
d_dipole_x/ = -0.0875 [ -0.4202]
d_dipole_x/ = 0.7821 [ 3.7564]
d_dipole_x/ = 0.9798 [ 4.7062]
d_dipole_x/ = -0.0155 [ -0.0747]
d_dipole_x/ = -0.0117 [ -0.0561]
d_dipole_x/ = -0.0042 [ -0.0203]
d_dipole_x/ = 0.0118 [ 0.0565]
d_dipole_x/ = 0.0643 [ 0.3090]
d_dipole_x/ = 0.0432 [ 0.2073]
d_dipole_x/ = 0.0481 [ 0.2310]
d_dipole_x/ = 0.0326 [ 0.1566]
d_dipole_x/ = 0.0187 [ 0.0898]
d_dipole_x/ = -0.0378 [ -0.1814]
d_dipole_x/ = 0.0534 [ 0.2566]
d_dipole_x/ = 0.0069 [ 0.0334]
d_dipole_x/ = 0.0435 [ 0.2089]
d_dipole_x/ = 0.0556 [ 0.2669]
d_dipole_x/ = 0.0536 [ 0.2576]
d_dipole_x/ = -0.0388 [ -0.1866]
d_dipole_x/ = 0.0315 [ 0.1514]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0351 [ 0.1687]
d_dipole_y/ = -0.3404 [ -1.6352]
d_dipole_y/ = -0.0024 [ -0.0115]
d_dipole_y/ = 0.0381 [ 0.1828]
d_dipole_y/ = 0.2333 [ 1.1207]
d_dipole_y/ = -0.0209 [ -0.1003]
d_dipole_y/ = -0.0886 [ -0.4258]
d_dipole_y/ = 0.0617 [ 0.2965]
d_dipole_y/ = -0.0298 [ -0.1431]
d_dipole_y/ = 0.0939 [ 0.4510]
d_dipole_y/ = -0.0233 [ -0.1117]
d_dipole_y/ = -0.0381 [ -0.1831]
d_dipole_y/ = 0.0421 [ 0.2023]
d_dipole_y/ = -0.0052 [ -0.0250]
d_dipole_y/ = 0.0441 [ 0.2119]
d_dipole_y/ = -0.0549 [ -0.2637]
d_dipole_y/ = 0.2463 [ 1.1830]
d_dipole_y/ = 0.0072 [ 0.0345]
d_dipole_y/ = -0.1016 [ -0.4879]
d_dipole_y/ = -0.4762 [ -2.2874]
d_dipole_y/ = 0.0381 [ 0.1829]
d_dipole_y/ = 0.0097 [ 0.0467]
d_dipole_y/ = 0.8788 [ 4.2209]
d_dipole_y/ = -0.0006 [ -0.0027]
d_dipole_y/ = -0.0024 [ -0.0115]
d_dipole_y/ = 0.0320 [ 0.1536]
d_dipole_y/ = 0.0037 [ 0.0179]
d_dipole_y/ = 0.0576 [ 0.2766]
d_dipole_y/ = -0.0373 [ -0.1790]
d_dipole_y/ = -0.0124 [ -0.0597]
d_dipole_y/ = -0.0663 [ -0.3183]
d_dipole_y/ = -0.0465 [ -0.2234]
d_dipole_y/ = 0.0271 [ 0.1300]
d_dipole_y/ = 0.0724 [ 0.3476]
d_dipole_y/ = -0.0351 [ -0.1684]
d_dipole_y/ = -0.0198 [ -0.0953]
d_dipole_y/ = -0.0468 [ -0.2250]
d_dipole_y/ = -0.0478 [ -0.2294]
d_dipole_y/ = 0.0173 [ 0.0831]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0841 [ -0.4041]
d_dipole_z/ = -0.0002 [ -0.0011]
d_dipole_z/ = -0.1779 [ -0.8546]
d_dipole_z/ = -0.1118 [ -0.5370]
d_dipole_z/ = 0.0587 [ 0.2818]
d_dipole_z/ = -0.1137 [ -0.5463]
d_dipole_z/ = 0.0991 [ 0.4762]
d_dipole_z/ = -0.2578 [ -1.2384]
d_dipole_z/ = -0.2921 [ -1.4030]
d_dipole_z/ = -0.8080 [ -3.8811]
d_dipole_z/ = -0.0406 [ -0.1949]
d_dipole_z/ = 0.3738 [ 1.7956]
d_dipole_z/ = 0.0793 [ 0.3808]
d_dipole_z/ = 0.2679 [ 1.2866]
d_dipole_z/ = -0.2944 [ -1.4142]
d_dipole_z/ = -0.1060 [ -0.5091]
d_dipole_z/ = -0.0737 [ -0.3540]
d_dipole_z/ = -0.1133 [ -0.5444]
d_dipole_z/ = 0.7661 [ 3.6799]
d_dipole_z/ = 0.0349 [ 0.1677]
d_dipole_z/ = -0.8971 [ -4.3089]
d_dipole_z/ = -0.0736 [ -0.3537]
d_dipole_z/ = 0.0061 [ 0.0293]
d_dipole_z/ = 0.8303 [ 3.9883]
d_dipole_z/ = 0.0718 [ 0.3450]
d_dipole_z/ = -0.0019 [ -0.0091]
d_dipole_z/ = 0.1318 [ 0.6331]
d_dipole_z/ = 0.0381 [ 0.1831]
d_dipole_z/ = -0.0164 [ -0.0789]
d_dipole_z/ = 0.1190 [ 0.5716]
d_dipole_z/ = 0.0552 [ 0.2650]
d_dipole_z/ = 0.0216 [ 0.1036]
d_dipole_z/ = 0.1162 [ 0.5580]
d_dipole_z/ = 0.0565 [ 0.2714]
d_dipole_z/ = -0.0143 [ -0.0686]
d_dipole_z/ = 0.1165 [ 0.5595]
d_dipole_z/ = 0.0363 [ 0.1746]
d_dipole_z/ = 0.0219 [ 0.1051]
d_dipole_z/ = 0.1188 [ 0.5705]
triangle hessian written to /home/bylaska/SNWC/tntjob_52238/dft-b3lyp-C6H5Na1O1-52238.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_52238/dft-b3lyp-C6H5Na1O1-52238.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_52238/dft-b3lyp-C6H5Na1O1-52238.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -4.0747651D+00 -2.0517289D-01 1.9545981D+00 1.2000000D+01
C 2 -2.9605676D+00 2.1171826D+00 1.4047368D+00 1.2000000D+01
C 3 -5.6159269D-01 2.2488263D+00 3.5204517D-01 1.2000000D+01
C 4 8.4077753D-01 4.2065244D-02 -2.0156190D-01 1.2000000D+01
C 5 -3.2463674D-01 -2.2936986D+00 3.7096825D-01 1.2000000D+01
C 6 -2.7248970D+00 -2.4034048D+00 1.4236388D+00 1.2000000D+01
O 7 3.1082138D+00 1.5631753D-01 -1.1960654D+00 1.5994910D+01
Na 8 6.5301137D+00 3.2981534D-01 -2.7008815D+00 2.2989800D+01
H 9 -5.9437882D+00 -2.9908470D-01 2.7746724D+00 1.0078250D+00
H 10 -3.9765017D+00 3.8498626D+00 1.8023295D+00 1.0078250D+00
H 11 2.8983773D-01 4.0618398D+00 -6.9425185D-02 1.0078250D+00
H 12 7.1035142D-01 -4.0122100D+00 -3.5314237D-02 1.0078250D+00
H 13 -3.5551440D+00 -4.2291102D+00 1.8358191D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.29833D+01
2 -1.33277D-01 5.31628D+01
3 -1.89529D+01 -1.13485D+00 1.79931D+01
4 -1.24517D+01 -3.57334D+00 3.35471D+00 4.96550D+01
5 -8.45061D+00 -2.32153D+01 4.18680D+00 -2.44186D+00 5.87437D+01
6 3.48904D+00 2.03518D+00 -6.57390D+00 -1.67976D+01 -2.14996D-01 1.84747D+01
7 -1.71873D+00 -5.56213D+00 1.23421D+00 -2.45145D+01 1.54619D+00 8.64463D+00 4.97850D+01
8 -2.06977D+00 1.86324D+00 8.75660D-01 -3.20709D+00 -1.10788D+01 1.57503D+00 3.02711D+00 5.62037D+01
9 1.23685D+00 2.56895D+00 1.45353D-01 8.63237D+00 -6.42592D-01 -8.43081D+00 -1.77056D+01 -2.50709D+00 1.76089D+01
10 4.85906D-01 3.26913D-01 -4.37864D-01 -2.28977D+00 1.86137D+00 9.90655D-01 -1.13159D+01 6.45250D+00 2.19122D+00 5.14901D+01
11 3.23186D-01 -5.76130D+00 7.01764D-04 5.25426D+00 3.73386D+00 -2.39588D+00 2.47885D+00 -2.01579D+01 -6.98300D-01 -8.74437D-04
12 -4.32635D-01 -1.56029D-03 -2.98583D-01 1.00425D+00 -8.09576D-01 -3.29703D-01 2.32251D+00 -2.44851D+00 -6.85571D+00 -1.61119D+01
13 -2.48944D+00 5.11987D+00 1.28305D+00 -2.82444D+00 -2.27348D+00 1.20473D+00 3.80582D+00 -5.95717D-01 -1.39839D+00 -1.04500D+01
14 1.61433D+00 2.62145D+00 -7.56730D-01 -9.58386D-01 -1.12464D+00 4.44153D-01 1.56824D+00 -3.77943D+00 -5.68934D-01 -5.11604D+00
15 1.48233D+00 -2.44172D+00 1.73303D-01 8.89908D-01 8.14695D-01 -6.13509D-01 -1.46254D+00 4.89083D-01 1.18452D+00 2.04645D+00
16 -1.38140D+01 4.59600D+00 3.73061D+00 3.99160D+00 2.43234D+00 -1.55909D+00 -2.71493D+00 9.39523D-01 1.07291D+00 -1.74094D+00
17 9.47947D+00 -2.19176D+01 -3.68867D+00 -1.78302D+00 -5.56167D+00 9.45260D-01 1.95840D+00 -9.43257D-01 -8.36563D-01 -2.50111D+00
18 3.60293D+00 -1.53416D+00 -6.52645D+00 -1.45940D+00 -9.28159D-01 1.23820D+00 1.04158D+00 -3.63587D-01 -6.49684D-01 8.90078D-01
19 -7.17469D-01 -5.28817D-02 2.84242D-01 8.55566D-01 6.41844D-01 -2.10311D-01 -3.45299D+00 1.01728D+00 1.92795D+00 -2.34793D+01
20 -6.23851D-02 5.70272D-01 9.96129D-03 -5.29966D-01 -6.63852D-01 2.60844D-01 3.14792D+00 5.95384D-01 -1.36542D+00 -8.34017D-01
21 3.01017D-01 1.36350D-02 -2.01792D-01 -2.18662D-01 -2.92728D-01 5.17868D-01 1.84408D+00 -4.08463D-01 2.26921D-01 8.52883D+00
22 -8.35381D-02 -1.69641D-03 3.66859D-02 2.73394D-02 1.40591D-01 -1.65533D-02 1.94407D-01 -1.35108D-01 -8.41622D-02 -3.95313D-02
23 -1.49938D-02 -1.34991D-01 1.02014D-02 -1.38335D-01 -7.68338D-03 6.07559D-02 1.24287D-01 2.05405D-02 -5.47901D-02 9.13877D-02
24 8.52695D-02 4.88278D-03 -3.70155D-02 -4.54618D-02 -1.04347D-01 2.18714D-02 -1.11825D-01 6.71580D-02 4.40250D-02 -1.95349D-01
25 -8.08205D+01 -3.19295D+00 3.20293D+01 -3.32540D+00 -8.93941D-02 1.46431D+00 -1.75132D-01 -6.54362D-02 8.13764D-01 -3.10631D-01
26 -3.15622D+00 -1.69411D+01 1.62765D+00 -7.78043D+00 8.13781D-01 3.38177D+00 -5.64415D-01 -1.22688D+00 3.25417D-01 -3.47926D-02
27 3.19611D+01 1.64702D+00 -2.18172D+01 1.74313D+00 9.46404D-02 -7.42237D-01 8.55419D-01 7.69107D-02 1.31041D+00 1.08085D-01
28 3.03920D+00 -2.78810D+00 -9.11009D-01 -3.49169D+01 3.19369D+01 9.93354D+00 -3.44064D+00 7.94753D+00 1.71319D+00 -7.43216D-01
29 4.74079D+00 -6.09812D+00 -1.88785D+00 3.20882D+01 -7.18640D+01 -1.23714D+01 2.89158D-01 6.54514D-01 -1.18310D-01 -1.11518D-01
30 -1.16033D+00 1.26176D+00 1.26567D+00 9.90131D+00 -1.22756D+01 -1.42297D+01 2.05729D+00 -3.49398D+00 1.67095D-01 1.35695D+00
31 -9.27091D-01 -1.45252D-02 1.28554D+00 -2.52868D+00 -7.91999D+00 1.44269D+00 -2.80335D+01 -2.79509D+01 9.13374D+00 2.57083D+00
32 3.43339D-01 -1.05438D-01 -9.24760D-02 -5.15551D-01 8.07284D-02 2.30589D-01 -2.77088D+01 -7.77820D+01 1.39839D+01 -5.06105D+00
33 1.27758D+00 1.03192D-01 1.45238D+00 1.35829D+00 3.49402D+00 -4.03450D-01 9.08524D+00 1.40680D+01 -1.32300D+01 -5.29255D-01
34 -8.87484D-01 -5.17041D-02 1.26845D+00 5.47593D-02 -3.08106D-01 -9.56130D-02 -3.36280D-01 -5.43757D-01 7.84488D-01 2.31426D+00
35 -4.07397D-01 -1.61979D-01 2.36255D-01 -4.94379D-01 4.14871D-01 2.00276D-01 -2.33239D-01 -1.50634D+00 1.80886D-01 5.99202D+00
36 1.28594D+00 4.24203D-02 1.44979D+00 -1.26529D-01 1.34789D-01 -1.31520D-01 8.23902D-01 2.98421D-01 1.05887D+00 -7.01559D-01
37 3.15648D+00 3.72260D+00 -1.13689D+00 -4.78576D-01 6.04554D-01 1.00132D+00 -8.71872D-02 2.88847D-01 -6.82076D-02 -7.79073D-01
38 -3.78023D+00 -6.18324D+00 1.84080D+00 1.44738D-01 -1.47095D+00 2.58280D-02 4.07816D-01 5.97156D-01 -2.00877D-01 6.21004D-02
39 -9.90035D-01 -1.31623D+00 1.26048D+00 1.08033D+00 -1.81375D-01 1.38464D+00 -9.46948D-02 -1.73271D-01 -1.80317D-01 1.36320D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.04378D+01
12 -9.65437D-01 2.20488D+01
13 -1.49825D+00 2.02999D+00 5.05118D+01
14 -2.08793D+01 2.64077D+00 -3.74228D+00 5.55455D+01
15 9.09711D-01 -6.83569D+00 -1.78229D+01 3.25331D-01 1.75792D+01
16 -6.05251D+00 9.61564D-01 -2.44171D+01 1.72233D+00 8.58344D+00 4.92362D+01
17 2.74325D+00 1.02165D+00 -3.16055D+00 -1.09665D+01 1.55153D+00 1.30687D+00 5.91546D+01
18 2.60908D+00 -3.74656D-01 8.70665D+00 -5.99403D-01 -8.46932D+00 -1.67185D+01 -1.86705D+00 1.84865D+01
19 -8.38630D-01 8.45727D+00 -2.95854D+00 -1.37193D+00 1.77599D+00 8.12528D-01 -4.87395D-01 -1.60851D-01 3.04411D+01
20 -6.18094D+00 4.18984D-01 -3.52421D+00 1.19380D-01 1.56513D+00 6.50254D-01 -6.39536D-01 -2.55985D-01 1.28536D+00 4.77978D+00
21 4.40797D-01 -7.90394D+00 1.82243D+00 6.00812D-01 2.09180D-01 -2.58622D-01 2.75769D-01 5.20184D-01 -1.25541D+01 -6.42343D-01
22 -1.40916D-03 2.11913D-02 1.86522D-01 1.48420D-01 -8.83720D-02 4.01997D-02 -1.34518D-01 -1.47403D-02 -4.60736D+00 -2.33230D-01
23 -2.83043D-01 -3.18878D-02 -8.95975D-02 3.20534D-02 3.84572D-02 1.69221D-01 -3.77010D-02 -7.29866D-02 -2.97795D-01 -1.63642D-02
24 -9.22187D-03 9.07627D-02 -1.03893D-01 -7.84014D-02 4.44752D-02 -5.41438D-02 9.94968D-02 2.01367D-02 2.18455D+00 1.09651D-01
25 4.24689D-03 8.86081D-02 -2.35161D-01 1.87946D-01 8.33800D-01 -4.10006D+00 -4.26620D-01 1.81223D+00 1.15248D+00 5.05044D-02
26 -3.23169D-01 2.10005D-02 6.00970D-01 -1.23781D+00 -1.83995D-01 7.02065D+00 1.85401D+00 -3.11994D+00 1.57451D-01 1.71476D-01
27 8.86725D-03 -1.49884D-01 8.50194D-01 3.23464D-02 1.31481D+00 1.68285D+00 6.00582D-02 -7.15116D-01 -6.59562D-01 -3.36440D-02
28 -2.32529D-01 1.31891D+00 -9.96872D-03 -3.51663D-01 -8.46156D-02 -4.05954D-01 -4.81498D-01 9.98442D-01 -4.52998D-02 3.24997D-01
29 -1.77486D-01 1.15069D-01 -4.80030D-01 5.17847D-01 1.90261D-01 -1.26060D-02 -1.54048D+00 9.68071D-02 -5.28681D-01 -4.90782D-02
30 1.03040D-01 1.66875D+00 -1.10013D-01 1.55189D-01 -1.82539D-01 1.05057D+00 3.15313D-01 1.38380D+00 -7.50367D-02 -1.45238D-01
31 3.58087D+00 -6.60243D-01 -4.38644D-01 6.62804D-01 7.96693D-01 -1.84106D-02 2.62203D-01 -7.90750D-02 3.44968D-01 -2.67317D-01
32 -6.66331D+00 2.42775D+00 3.52895D-01 -1.42157D+00 -7.71437D-02 4.50632D-01 4.84235D-01 -2.15522D-01 6.08010D-01 1.10064D+00
33 -1.26444D+00 1.55206D+00 8.52954D-01 -1.83403D-01 1.05790D+00 -1.12635D-01 -1.47876D-01 -1.29822D-01 -5.45441D-01 6.19520D-02
34 -2.65243D+00 -3.80802D-01 -3.43140D+01 3.25888D+01 1.02443D+01 -3.36152D+00 7.56963D+00 1.38867D+00 3.83788D-01 1.86068D-01
35 -6.43266D+00 -2.41226D+00 3.23363D+01 -7.17146D+01 -1.24472D+01 1.83608D-01 8.90501D-01 -9.66041D-02 -6.94518D-01 1.05552D+00
36 1.26019D+00 1.55802D+00 1.02077D+01 -1.25472D+01 -1.30006D+01 1.71878D+00 -3.34124D+00 -3.75530D-01 -5.31088D-01 -1.33250D-01
37 1.73406D-01 1.32353D+00 -2.55610D+00 -8.27563D+00 1.76430D+00 -2.87016D+01 -2.73417D+01 8.81150D+00 -6.01765D-02 -3.27166D-01
38 -1.35267D-01 3.63203D-02 -5.96321D-01 -2.08269D-01 2.92635D-01 -2.75132D+01 -7.78772D+01 1.38516D+01 5.23911D-01 -3.15264D-02
39 4.83601D-02 1.66649D+00 1.68587D+00 3.68806D+00 1.36168D-01 8.78808D+00 1.37396D+01 -1.44433D+01 -9.21060D-02 1.39106D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 7.32975D+00
22 2.00912D+00 3.76668D+00
23 1.29271D-01 1.91836D-01 3.88183D-02
24 -1.00025D+00 -1.65518D+00 -8.50415D-02 7.48154D-01
25 -5.85715D-01 -3.16390D-03 -4.22765D-04 2.83562D-03 3.00027D+02
26 -7.82888D-02 -3.53203D-03 -1.57403D-02 2.00267D-03 1.23516D+01 5.74598D+01
27 1.02432D-01 9.76978D-03 8.55728D-04 -1.91919D-03 -1.21995D+02 -6.36738D+00 7.54656D+01
28 -5.67290D-02 1.49712D-02 1.24745D-03 -3.74396D-03 7.17281D-01 5.36374D-01 -1.89423D+00 1.24289D+02
29 2.27449D-01 -2.03229D-02 1.77864D-02 8.51240D-03 -1.44534D+00 1.14261D+00 5.04785D-01 -1.22770D+02 2.66698D+02
30 -1.19686D-01 -3.98861D-03 1.08957D-03 7.81254D-03 -1.89623D+00 -3.36615D-01 -2.75412D+00 -4.02775D+01 4.72738D+01 4.11722D+01
31 -5.62227D-01 -1.29906D-02 2.63561D-02 1.93296D-02 -6.44334D-02 -1.13917D+00 3.75016D-01 9.98412D-02 7.21989D-01 -1.89611D+00
32 -3.21359D-01 3.49577D-02 -5.29215D-02 -1.30223D-02 1.51980D+00 2.07511D-01 -6.50600D-01 -7.72736D-01 1.51856D+00 1.83374D-01
33 -7.19614D-01 1.47945D-02 -1.18699D-02 2.63966D-02 2.67867D-01 4.96091D-01 5.92956D-01 -1.82788D+00 -5.49893D-01 -3.38524D+00
34 -5.91358D-01 -4.85664D-03 -2.16534D-02 1.71027D-02 -3.01761D-02 1.11906D+00 2.99067D-01 4.23725D-01 -8.66561D-01 -5.09132D-01
35 2.49389D-01 -3.12786D-02 -5.90725D-02 1.61984D-02 -1.55820D+00 1.76139D-01 6.95930D-01 -1.00130D+00 1.76351D+00 3.68953D-01
36 -7.20868D-01 1.20215D-02 1.47377D-02 2.68232D-02 3.20104D-01 -4.60927D-01 5.95665D-01 -5.64406D-01 4.15051D-01 -5.60719D-01
37 -3.26937D-02 1.34719D-02 -2.04689D-03 -2.94422D-03 6.31564D-01 -6.30787D-01 -1.82667D+00 1.52061D-01 1.33379D+00 -2.53585D-02
38 -2.31564D-01 1.91688D-02 1.89987D-02 -8.66172D-03 1.33462D+00 1.22128D+00 -7.12496D-01 -9.07346D-01 -1.96380D-01 4.06961D-01
39 -1.20007D-01 -5.69353D-03 -1.69100D-03 8.70042D-03 -1.92991D+00 1.01369D-01 -2.75349D+00 5.54486D-02 -6.48814D-01 1.69720D-01
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 9.97536D+01
32 1.07635D+02 2.87092D+02
33 -3.68142D+01 -5.43376D+01 3.99046D+01
34 5.36148D-02 -1.40842D+00 -1.66040D-01 1.24020D+02
35 1.05643D+00 -1.87560D-01 -4.67967D-01 -1.25031D+02 2.63717D+02
36 -1.91289D-01 7.08014D-01 -3.50543D-01 -4.11548D+01 4.82744D+01 3.90287D+01
37 3.96576D-01 9.69483D-01 -5.44136D-01 1.45523D-01 7.95372D-01 -1.91861D+00 1.00457D+02
38 8.86301D-01 2.10422D+00 -4.64905D-01 -6.01130D-01 1.47974D+00 1.10147D-01 1.05124D+02 2.89688D+02
39 -6.16435D-01 -6.51506D-01 -5.02805D-01 -1.88901D+00 -5.64451D-01 -3.35930D+00 -3.59771D+01 -5.31881D+01 4.19956D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -104.40 -32.98 12.10 39.42 44.60 45.66
1 -0.00770 0.05115 0.02417 0.01470 0.01577 0.03781
2 -0.09952 0.03971 0.01484 -0.03127 -0.04175 0.01037
3 -0.00397 0.07064 0.06628 0.05434 0.03109 0.10025
4 -0.00203 0.07124 0.02357 0.03592 -0.01765 0.01780
5 -0.09745 0.02348 0.00901 -0.02146 -0.01684 0.00722
6 0.01091 0.04079 0.04133 0.13773 0.06928 0.04708
7 0.00053 0.07358 0.00871 0.02845 -0.02327 -0.01929
8 -0.09557 -0.01149 -0.00331 -0.00434 0.03476 0.00095
9 0.01247 0.04039 0.00554 0.12415 0.06456 -0.03847
10 -0.00547 0.05477 -0.00776 0.00070 0.00681 -0.03827
11 -0.09622 -0.03068 -0.01036 0.00333 0.06401 -0.00266
12 -0.00417 0.06866 -0.00772 0.02543 0.02268 -0.07381
13 -0.01731 0.03634 -0.00606 -0.02154 0.03983 -0.01906
14 -0.09504 -0.01353 -0.00414 -0.00717 0.03837 0.00069
15 -0.02570 0.10291 0.02068 -0.06152 -0.01814 -0.02088
16 -0.01448 0.03431 0.00899 -0.01425 0.04452 0.01818
17 -0.09823 0.02227 0.00834 -0.02498 -0.01359 0.00704
18 -0.02138 0.10188 0.05619 -0.04544 -0.01334 0.06426
19 -0.00371 0.05362 -0.02206 -0.00419 0.00321 -0.07178
20 -0.09036 -0.06202 -0.02197 0.01852 0.11521 -0.00856
21 0.00011 0.06485 -0.04540 0.01494 0.02081 -0.14996
22 -0.00373 0.03811 -0.07715 -0.00674 0.00340 0.02802
23 -0.07077 -0.02933 -0.00321 0.10704 -0.13654 -0.01895
24 0.00036 0.03605 -0.16851 0.01870 -0.00794 0.07512
25 -0.00732 0.04956 0.03543 0.02039 0.01970 0.06616
26 -0.09595 0.06598 0.02420 -0.04271 -0.08321 0.01492
27 -0.00270 0.06967 0.09317 0.06597 0.03507 0.16547
28 0.00293 0.08585 0.03519 0.05724 -0.04005 0.03122
29 -0.09702 0.03741 0.01394 -0.02648 -0.03777 0.00946
30 0.02096 0.01715 0.04958 0.21394 0.10317 0.07166
31 0.00498 0.08879 0.00889 0.04361 -0.04824 -0.03456
32 -0.09413 -0.02406 -0.00784 0.00392 0.05319 -0.00170
33 0.02755 0.01657 -0.01367 0.18988 0.09405 -0.08083
34 -0.02269 0.02190 -0.01726 -0.04240 0.06135 -0.03442
35 -0.09519 -0.02770 -0.00896 -0.00160 0.05864 -0.00171
36 -0.03982 0.12676 0.01301 -0.13830 -0.05072 -0.04966
37 -0.01786 0.01893 0.00900 -0.02988 0.07058 0.03158
38 -0.09940 0.03467 0.01284 -0.03279 -0.03238 0.00958
39 -0.03376 0.12601 0.07606 -0.11156 -0.04416 0.10225
7 8 9 10 11 12
Frequency 62.46 99.34 225.30 321.54 432.43 439.61
1 0.01222 -0.07901 0.05103 -0.07722 -0.00095 -0.00382
2 -0.09157 0.02392 0.00849 -0.00144 -0.00151 0.04118
3 0.03790 0.04058 0.10714 0.03294 0.00034 0.00078
4 -0.06081 -0.07067 0.00305 -0.06057 0.04814 0.03916
5 -0.07088 0.01963 0.00428 -0.01304 0.00034 0.01684
6 -0.02314 0.02855 -0.00306 0.02607 0.11159 -0.01777
7 -0.06855 -0.06787 -0.04536 -0.05053 -0.05196 0.02409
8 -0.02081 0.00502 -0.00041 -0.01488 -0.00537 -0.09565
9 -0.03116 0.03370 -0.11510 0.02395 -0.11468 -0.00892
10 0.00043 -0.07369 -0.01724 -0.01146 0.00012 0.00402
11 0.01088 -0.00212 -0.00078 0.00109 -0.00062 -0.09247
12 0.02048 0.05416 -0.04522 0.00743 0.00002 -0.00098
13 0.07118 -0.08243 -0.04872 -0.05374 0.05085 -0.01605
14 -0.01115 0.00590 -0.00160 0.01457 0.00194 -0.09737
15 0.07414 0.05971 -0.11346 0.02489 0.11524 0.00907
16 0.07795 -0.08358 0.00041 -0.06198 -0.04902 -0.04361
17 -0.06288 0.01437 0.00417 0.01074 -0.00495 0.01255
18 0.08621 0.05506 -0.00231 0.02826 -0.11102 0.01825
19 -0.00280 -0.06837 0.05894 0.01693 0.00004 -0.00898
20 0.05867 -0.01630 0.00039 -0.00016 -0.00128 0.17388
21 0.01761 0.06696 0.12632 -0.00691 -0.00003 0.00000
22 -0.00902 -0.08012 0.00325 0.15849 -0.00002 0.00030
23 0.08143 -0.02150 -0.00026 0.00723 0.00008 0.00120
24 0.00612 0.04857 -0.00499 -0.06790 0.00001 -0.00015
25 0.01777 -0.08069 0.10570 -0.07831 -0.00096 -0.00559
26 -0.12753 0.03340 0.01324 -0.00179 -0.00226 0.07864
27 0.04624 0.03861 0.23254 0.03341 0.00022 0.00121
28 -0.11354 -0.06703 0.01336 -0.04737 0.10852 0.09630
29 -0.09279 0.02464 0.00555 -0.00256 0.00386 0.05627
30 -0.06288 0.01678 0.01786 0.01903 0.24928 -0.04327
31 -0.12610 -0.05987 -0.06092 -0.07528 -0.09861 0.10359
32 -0.00387 -0.00046 -0.00253 -0.00010 -0.00771 -0.14170
33 -0.07468 0.02626 -0.15550 0.03528 -0.21801 -0.04246
34 0.12332 -0.08411 -0.06709 -0.07642 0.09638 -0.09136
35 0.01117 0.00185 -0.00330 -0.00262 0.00463 -0.15171
36 0.11100 0.07234 -0.15254 0.03723 0.21936 0.04408
37 0.13654 -0.08981 0.00752 -0.04745 -0.10874 -0.10354
38 -0.07930 0.01943 0.00590 0.00226 -0.00900 0.04548
39 0.13095 0.06370 0.01972 0.02327 -0.24895 0.04295
13 14 15 16 17 18
Frequency 526.01 605.95 634.76 705.12 762.92 817.71
1 -0.04482 0.11347 0.00464 0.02976 -0.04134 -0.00000
2 -0.00336 0.00155 0.04799 0.00162 -0.00209 0.00001
3 -0.10938 -0.04734 -0.00427 0.06632 -0.10110 -0.00004
4 0.03113 0.02185 -0.10240 -0.04585 -0.00040 -0.02193
5 0.00301 0.06599 0.09496 -0.00204 0.00050 -0.00205
6 0.07034 -0.01211 0.04290 -0.10228 0.00014 -0.05114
7 -0.00841 -0.00053 -0.08871 0.01860 -0.01741 -0.02937
8 0.00129 0.07861 -0.06641 0.00144 0.00051 -0.00168
9 -0.01842 -0.00079 0.04008 0.04511 -0.03989 -0.06769
10 -0.06406 -0.10884 -0.00414 -0.02670 0.06025 0.00006
11 -0.00373 -0.00275 -0.05398 -0.00172 0.00347 0.00017
12 -0.14027 0.05144 0.00461 -0.06062 0.13644 -0.00000
13 -0.00803 -0.00396 0.09305 0.02028 -0.01830 0.02900
14 -0.00182 -0.07136 -0.06710 0.00000 -0.00263 0.00209
15 -0.01850 0.00600 -0.03874 0.04444 -0.03953 0.06776
16 0.03148 0.01547 0.09433 -0.04447 -0.00091 0.02178
17 0.00015 -0.07884 0.09402 -0.00284 -0.00060 0.00007
18 0.07036 -0.00623 -0.04266 -0.10287 0.00031 0.05123
19 0.01842 -0.11345 -0.00630 0.00045 -0.01100 0.00003
20 0.00096 -0.00279 -0.03955 -0.00035 -0.00039 0.00013
21 0.04759 0.04842 0.00337 0.00166 -0.02908 -0.00003
22 0.00148 0.05445 0.00353 0.00017 -0.00033 -0.00000
23 0.00007 0.00269 0.00104 0.00001 -0.00002 -0.00001
24 -0.00045 -0.02390 -0.00151 0.00023 0.00026 0.00000
25 -0.03112 0.11012 0.01312 0.18630 0.22912 0.00010
26 -0.00256 0.01468 -0.13007 0.00980 0.01561 0.00113
27 -0.07833 -0.05282 -0.00547 0.42373 0.51739 0.00040
28 0.13060 -0.06301 -0.06976 0.03240 0.12291 0.14004
29 0.00790 0.00806 0.11628 0.00230 0.00705 0.00793
30 0.30270 0.02000 0.02859 0.07858 0.28670 0.31968
31 0.10138 0.08808 -0.03355 0.15213 -0.02672 0.20868
32 0.00725 0.02438 -0.09639 0.00969 -0.00016 0.01368
33 0.22857 -0.04709 0.01982 0.35018 -0.06224 0.47854
34 0.10253 0.08573 0.05034 0.15418 -0.02814 -0.20923
35 0.00645 -0.00401 -0.09515 0.00832 -0.00338 -0.01222
36 0.22825 -0.04234 -0.02464 0.34983 -0.06116 -0.47805
37 0.13153 -0.06961 0.04591 0.03368 0.12162 -0.14019
38 0.00718 -0.03280 0.11913 0.00245 0.00860 -0.01009
39 0.30250 0.02275 -0.02523 0.07798 0.28759 -0.31940
19 20 21 22 23 24
Frequency 869.20 872.95 956.52 962.90 1005.92 1054.38
1 0.03770 -0.01896 -0.00074 -0.02620 -0.13952 -0.10315
2 0.00175 -0.00207 -0.00103 -0.00151 -0.00752 -0.00352
3 0.00136 -0.06094 0.00005 -0.05868 0.06155 0.04497
4 -0.06952 -0.01652 0.03397 0.02944 0.02610 -0.01831
5 0.09362 0.02370 0.00252 0.00112 -0.03995 0.10716
6 0.02823 0.00821 0.07913 0.06667 -0.01103 0.00509
7 -0.03074 0.03172 -0.02353 -0.01279 0.05387 0.03900
8 0.08545 0.02241 -0.00112 0.00069 0.13804 -0.03390
9 -0.01336 0.08790 -0.05714 -0.03145 -0.02734 -0.01747
10 0.06580 -0.03430 -0.00001 -0.00032 0.00005 -0.00984
11 0.00340 -0.00214 -0.00085 0.00006 0.00029 -0.00005
12 0.00066 -0.11278 0.00002 -0.00112 0.00009 0.00566
13 -0.02340 0.03449 0.02370 -0.01321 0.07050 0.03797
14 -0.08671 -0.01817 0.00203 -0.00179 -0.13321 0.03688
15 -0.01138 0.08799 0.05672 -0.03183 -0.02697 -0.01944
16 -0.05896 -0.01369 -0.03355 0.02958 0.02118 -0.00653
17 -0.09992 -0.02510 -0.00178 0.00263 0.04222 -0.11020
18 0.02837 0.00812 -0.07865 0.06738 -0.01068 0.00606
19 0.11151 0.03958 -0.00042 -0.00197 -0.02767 -0.00486
20 0.00607 0.00205 0.00034 -0.00010 -0.00166 -0.00054
21 -0.05603 0.01415 0.00015 -0.00235 0.01219 0.00162
22 -0.02227 -0.00545 0.00006 0.00016 0.00375 0.00176
23 -0.00126 -0.00031 0.00000 0.00001 0.00028 0.00017
24 0.01025 0.00221 -0.00003 0.00000 -0.00191 -0.00103
25 -0.01750 0.16217 0.00011 0.16090 -0.14379 -0.10612
26 -0.00423 0.00737 -0.00171 0.01023 -0.00661 0.01094
27 -0.10598 0.35792 0.00194 0.36920 0.06151 0.05027
28 -0.16446 -0.06924 -0.20163 -0.20099 0.03754 0.18266
29 0.03152 0.00698 -0.01180 -0.01374 -0.02522 0.24883
30 0.08260 -0.04688 -0.45812 -0.45680 -0.00915 -0.08363
31 0.00491 -0.17336 0.13956 0.09842 -0.01670 0.28798
32 0.10170 0.01282 0.00804 0.00776 0.18068 -0.16771
33 0.10399 -0.37361 0.30968 0.22473 -0.00114 -0.11940
34 0.01568 -0.16901 -0.13690 0.09904 0.01056 0.28238
35 -0.09671 -0.03278 -0.00827 0.00419 -0.17889 0.20185
36 0.10527 -0.37418 -0.30813 0.22805 -0.00273 -0.12405
37 -0.15866 -0.06644 0.20197 -0.20266 0.03386 0.20453
38 -0.04730 -0.01494 0.01133 -0.01123 0.02811 -0.23076
39 0.08521 -0.04680 0.45324 -0.46077 -0.01133 -0.08353
25 26 27 28 29 30
Frequency 1099.12 1170.53 1179.74 1286.86 1351.06 1366.59
1 0.00129 0.00190 -0.00927 -0.00377 -0.00551 -0.01109
2 -0.07907 -0.06232 0.00728 0.06280 0.10503 -0.00571
3 0.00167 0.00087 0.00398 -0.00009 -0.00046 0.00495
4 -0.03493 0.02941 -0.03456 -0.05524 -0.03107 -0.03017
5 0.04615 0.02167 -0.04940 -0.05114 -0.00535 0.04955
6 0.01340 -0.01333 0.01638 0.02559 0.01367 0.01181
7 0.06379 0.00357 0.03832 0.03964 0.09720 0.05917
8 0.04607 0.00570 -0.00163 -0.05997 -0.04144 -0.03986
9 -0.02924 -0.00228 -0.01651 -0.01542 -0.04121 -0.02493
10 0.00147 -0.00311 -0.02075 -0.00930 0.00496 0.15090
11 -0.04239 -0.00334 -0.00108 0.19009 -0.00769 0.00725
12 0.00053 0.00174 0.00885 -0.00134 -0.00203 -0.06639
13 -0.06473 0.00492 0.03987 -0.03293 -0.08912 0.05739
14 0.03937 0.00725 0.00342 -0.06480 -0.04841 0.04943
15 0.02764 -0.00243 -0.01706 0.01612 0.04031 -0.02683
16 0.03010 -0.04006 -0.03192 0.06027 0.02956 -0.02517
17 0.04713 0.02783 0.04016 -0.04566 -0.00407 -0.05126
18 -0.01396 0.01670 0.01281 -0.02503 -0.01273 0.01236
19 -0.00133 0.00188 0.01431 0.00009 -0.00480 -0.11856
20 0.01123 0.00076 0.00059 -0.01251 0.01290 -0.00606
21 0.00021 -0.00086 -0.00617 0.00034 0.00174 0.05210
22 0.00009 -0.00018 -0.00140 0.00004 0.00032 0.00875
23 0.00101 -0.00009 -0.00013 -0.00027 0.00012 0.00073
24 -0.00006 0.00010 0.00079 -0.00002 -0.00016 -0.00461
25 0.02046 0.03203 -0.01342 0.00413 0.01755 -0.01217
26 -0.44566 -0.63437 0.07427 -0.08673 -0.33129 0.01060
27 0.00285 0.00290 0.00239 0.00067 0.00140 0.00638
28 -0.17990 0.30711 -0.38742 0.17119 -0.21546 -0.18908
29 -0.05511 0.21455 -0.29312 0.10409 -0.13302 -0.05690
30 0.08716 -0.14045 0.17801 -0.07882 0.09847 0.08640
31 0.38126 -0.11176 0.39299 0.19355 -0.30445 -0.14184
32 -0.13255 0.07210 -0.20128 -0.14772 0.18379 0.08494
33 -0.16683 0.04802 -0.16649 -0.08025 0.12707 0.05778
34 -0.34833 0.19264 0.34224 -0.17276 0.27938 -0.14358
35 -0.15988 0.14097 0.21787 -0.16405 0.20899 -0.10443
36 0.16048 -0.08872 -0.15634 0.07896 -0.12674 0.06411
37 0.19068 -0.40532 -0.33224 -0.18361 0.22218 -0.21286
38 -0.04161 0.22865 0.20532 0.08710 -0.11026 0.04951
39 -0.08825 0.17143 0.14029 0.07917 -0.09501 0.09392
31 32 33 34 35 36
Frequency 1488.43 1537.62 1588.96 1628.89 3139.16 3141.51
1 -0.00218 -0.05831 -0.00823 0.06134 -0.03335 -0.00104
2 0.05583 -0.00310 0.16532 0.00010 -0.00162 -0.00133
3 -0.00058 0.02560 -0.00089 -0.02679 0.01463 0.00049
4 0.10522 0.05359 -0.01950 -0.11275 0.02229 -0.01864
5 0.01630 0.06564 -0.09546 -0.04598 -0.03771 0.03317
6 -0.04635 -0.02519 0.01109 0.05055 -0.00873 0.00726
7 -0.07089 0.05264 -0.04092 0.10815 0.01022 -0.01641
8 -0.03750 -0.05747 0.07196 -0.01247 0.02301 -0.03700
9 0.03183 -0.02202 0.01661 -0.04676 -0.00510 0.00817
10 -0.00274 -0.13247 0.00431 -0.07763 0.00151 -0.00025
11 0.08879 -0.00528 -0.10628 -0.00221 0.00001 0.00079
12 -0.00090 0.05868 0.00075 0.03390 -0.00066 0.00009
13 0.07602 0.04536 0.03891 0.10449 0.01196 0.01838
14 -0.02869 0.06018 0.07696 0.02112 -0.02081 -0.03235
15 -0.03334 -0.02207 -0.01891 -0.04572 -0.00467 -0.00718
16 -0.11015 0.05929 0.02644 -0.11524 0.01695 0.01728
17 0.00390 -0.05920 -0.09274 0.03739 0.03663 0.03947
18 0.04801 -0.02446 -0.00910 0.04936 -0.00840 -0.00862
19 -0.00035 0.05324 -0.00036 0.01226 -0.00044 0.00003
20 -0.01572 0.00250 0.00585 0.00057 -0.00003 0.00021
21 0.00062 -0.02368 0.00001 -0.00530 0.00019 -0.00002
22 0.00009 -0.00223 0.00001 -0.00034 -0.00003 -0.00000
23 -0.00076 -0.00020 0.00014 -0.00010 -0.00000 -0.00003
24 -0.00004 0.00122 -0.00000 0.00039 0.00001 0.00000
25 0.02040 -0.06657 0.01348 0.06361 0.40071 0.01416
26 -0.37374 -0.00752 -0.24842 0.01272 0.02041 0.00317
27 0.00117 0.03034 0.00097 -0.02924 -0.17587 -0.00628
28 -0.19501 -0.22236 0.10525 0.12754 -0.26725 0.22559
29 -0.19522 -0.12191 -0.01583 0.12407 0.45480 -0.38767
30 0.08789 0.10100 -0.04710 -0.05904 0.10478 -0.08837
31 0.05763 -0.23868 0.12143 -0.08955 -0.12870 0.19906
32 -0.11407 0.09653 -0.01643 0.09980 -0.27944 0.43201
33 -0.01950 0.10359 -0.05293 0.03613 0.06376 -0.09880
34 -0.04739 -0.22409 -0.12563 -0.07566 -0.14963 -0.22524
35 -0.12067 -0.11930 -0.03569 -0.10739 0.25276 0.37816
36 0.02144 0.10294 0.05592 0.03560 0.05873 0.08846
37 0.21567 -0.22980 -0.10196 0.14026 -0.20166 -0.20862
38 -0.17903 0.09805 -0.02844 -0.10662 -0.44395 -0.46137
39 -0.08636 0.09874 0.04680 -0.05852 0.10024 0.10359
37 38 39
Frequency 3156.12 3180.96 3189.51
1 -0.00655 0.00113 0.06693
2 -0.00028 0.00148 0.00334
3 0.00287 -0.00053 -0.02937
4 0.01562 0.02030 0.01247
5 -0.02403 -0.03377 -0.02335
6 -0.00619 -0.00797 -0.00482
7 -0.02098 -0.01794 0.00249
8 -0.04374 -0.03763 0.00599
9 0.01036 0.00887 -0.00122
10 -0.00405 -0.00010 0.00088
11 -0.00026 0.00079 0.00000
12 0.00178 0.00002 -0.00039
13 -0.02779 0.02081 0.00243
14 0.04542 -0.03416 -0.00468
15 0.01091 -0.00819 -0.00091
16 0.01195 -0.01651 0.01037
17 0.02305 -0.03534 0.02522
18 -0.00585 0.00818 -0.00521
19 0.00115 0.00000 -0.00134
20 0.00005 0.00001 -0.00007
21 -0.00051 -0.00000 0.00059
22 -0.00001 0.00000 -0.00002
23 -0.00000 -0.00003 -0.00000
24 0.00001 0.00000 0.00001
25 0.09546 -0.01364 -0.77005
26 0.00480 -0.00345 -0.03912
27 -0.04189 0.00607 0.33785
28 -0.16174 -0.23376 -0.14624
29 0.27231 0.39624 0.25538
30 0.06350 0.09166 0.05727
31 0.23396 0.20637 -0.03684
32 0.50280 0.44122 -0.08512
33 -0.11616 -0.10240 0.01846
34 0.31239 -0.24036 -0.03807
35 -0.52458 0.40039 0.06863
36 -0.12238 0.09474 0.01502
37 -0.11927 0.19109 -0.12267
38 -0.25788 0.41459 -0.27771
39 0.05891 -0.09520 0.06126
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -104.396 || -0.016 0.119 -0.010
2 -32.982 || 0.025 0.013 -0.148
3 12.101 || -0.305 0.034 -0.541
4 39.419 || -0.002 0.371 -0.011
5 44.605 || 0.019 -0.821 -0.127
6 45.664 || 0.294 -0.049 0.719
7 62.459 || -0.036 0.268 -0.048
8 99.338 || 0.048 -0.049 -0.069
9 225.303 || -0.198 -0.004 -0.191
10 321.535 || 0.509 0.019 -0.221
11 432.427 || -0.011 0.115 0.002
12 439.609 || 0.036 -0.395 -0.006
13 526.011 || 0.218 0.009 0.545
14 605.954 || 0.860 0.051 -0.392
15 634.762 || 0.042 0.186 -0.026
16 705.116 || 0.386 0.029 0.877
17 762.919 || 0.370 0.018 0.988
18 817.708 || -0.004 0.030 0.002
19 869.204 || -0.665 -0.033 0.420
20 872.952 || 0.360 0.024 0.465
21 956.518 || 0.003 -0.019 -0.000
22 962.898 || -0.019 0.004 -0.032
23 1005.919 || 0.892 0.049 -0.390
24 1054.381 || -0.381 -0.026 0.183
25 1099.116 || -0.013 -0.189 0.012
26 1170.534 || -0.157 0.261 0.064
27 1179.744 || -0.757 -0.070 0.332
28 1286.861 || 0.031 -0.307 -0.006
29 1351.059 || 0.082 -0.257 -0.029
30 1366.586 || 2.386 0.132 -1.057
31 1488.432 || -0.007 -0.059 0.006
32 1537.625 || -2.805 -0.154 1.246
33 1588.959 || -0.031 -0.516 0.027
34 1628.888 || -1.606 -0.068 0.710
35 3139.155 || 0.342 0.005 -0.151
36 3141.508 || -0.007 0.049 0.002
37 3156.124 || -0.328 -0.014 0.144
38 3180.963 || 0.030 -0.699 0.006
39 3189.512 || 0.318 0.035 -0.140
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -104.396 || 0.000633 0.015 0.617 0.194
2 -32.982 || 0.000979 0.023 0.954 0.299
3 12.101 || 0.016783 0.387 16.361 5.134
4 39.419 || 0.005968 0.138 5.818 1.826
5 44.605 || 0.029944 0.691 29.191 9.160
6 45.664 || 0.026244 0.605 25.584 8.028
7 62.459 || 0.003268 0.075 3.186 1.000
8 99.338 || 0.000406 0.009 0.396 0.124
9 225.303 || 0.003282 0.076 3.199 1.004
10 321.535 || 0.013361 0.308 13.025 4.087
11 432.427 || 0.000579 0.013 0.565 0.177
12 439.609 || 0.006816 0.157 6.645 2.085
13 526.011 || 0.014927 0.344 14.551 4.566
14 605.954 || 0.038808 0.895 37.832 11.871
15 634.762 || 0.001609 0.037 1.568 0.492
16 705.116 || 0.039846 0.919 38.844 12.189
17 762.919 || 0.048262 1.113 47.048 14.763
18 817.708 || 0.000039 0.001 0.038 0.012
19 869.204 || 0.026866 0.620 26.190 8.218
20 872.952 || 0.015015 0.346 14.638 4.593
21 956.518 || 0.000016 0.000 0.015 0.005
22 962.898 || 0.000062 0.001 0.060 0.019
23 1005.919 || 0.041167 0.950 40.132 12.593
24 1054.381 || 0.007781 0.180 7.585 2.380
25 1099.116 || 0.001569 0.036 1.530 0.480
26 1170.534 || 0.004202 0.097 4.096 1.285
27 1179.744 || 0.029818 0.688 29.068 9.121
28 1286.861 || 0.004125 0.095 4.021 1.262
29 1351.059 || 0.003183 0.073 3.103 0.974
30 1366.586 || 0.296026 6.830 288.580 90.554
31 1488.432 || 0.000153 0.004 0.149 0.047
32 1537.625 || 0.409442 9.446 399.144 125.248
33 1588.959 || 0.011614 0.268 11.322 3.553
34 1628.888 || 0.133857 3.088 130.490 40.947
35 3139.155 || 0.006059 0.140 5.907 1.853
36 3141.508 || 0.000108 0.003 0.106 0.033
37 3156.124 || 0.005573 0.129 5.433 1.705
38 3180.963 || 0.021244 0.490 20.709 6.498
39 3189.512 || 0.005294 0.122 5.161 1.619
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.9737D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.30300D+01
2 -1.38784D-01 5.32836D+01
3 -1.89709D+01 -1.13375D+00 1.79994D+01
4 -1.24783D+01 -3.58568D+00 3.38085D+00 4.95061D+01
5 -8.50976D+00 -2.31309D+01 4.21997D+00 -2.46193D+00 5.87607D+01
6 3.49585D+00 2.03085D+00 -6.58397D+00 -1.67250D+01 -1.95582D-01 1.84341D+01
7 -1.72865D+00 -5.60929D+00 1.23706D+00 -2.45824D+01 1.46890D+00 8.67934D+00 4.98029D+01
8 -2.04285D+00 1.96856D+00 8.51858D-01 -3.11057D+00 -1.10728D+01 1.52682D+00 2.99706D+00 5.62020D+01
9 1.22814D+00 2.57306D+00 1.53030D-01 8.68963D+00 -5.91729D-01 -8.46237D+00 -1.76902D+01 -2.51470D+00 1.75850D+01
10 4.90999D-01 3.00462D-01 -4.60042D-01 -2.32096D+00 1.78990D+00 1.00265D+00 -1.13044D+01 6.44217D+00 2.23251D+00 5.15421D+01
11 3.37953D-01 -5.59335D+00 -6.06533D-03 5.32457D+00 3.80030D+00 -2.42919D+00 2.38762D+00 -2.00623D+01 -6.69203D-01 -2.65899D-02
12 -4.70672D-01 -1.22722D-02 -2.72715D-01 1.04258D+00 -7.58471D-01 -3.47422D-01 2.32262D+00 -2.47339D+00 -6.87875D+00 -1.60766D+01
13 -2.47699D+00 5.20575D+00 1.27556D+00 -2.84477D+00 -2.25644D+00 1.21240D+00 3.75822D+00 -5.00076D-01 -1.36799D+00 -1.04390D+01
14 1.54058D+00 2.68687D+00 -7.26216D-01 -9.73734D-01 -1.15407D+00 4.51023D-01 1.42376D+00 -3.80115D+00 -5.10090D-01 -5.22135D+00
15 1.47935D+00 -2.42497D+00 1.77693D-01 9.73628D-01 8.84243D-01 -6.44926D-01 -1.39988D+00 4.57074D-01 1.15766D+00 2.11120D+00
16 -1.38643D+01 4.63827D+00 3.74208D+00 3.93169D+00 2.38256D+00 -1.53392D+00 -2.79992D+00 9.39893D-01 1.12706D+00 -1.80626D+00
17 9.58568D+00 -2.18200D+01 -3.72703D+00 -1.64089D+00 -5.53228D+00 8.87895D-01 2.02857D+00 -9.21293D-01 -8.80445D-01 -2.42668D+00
18 3.61362D+00 -1.55054D+00 -6.52748D+00 -1.40765D+00 -8.91129D-01 1.21815D+00 1.07342D+00 -3.86586D-01 -6.63777D-01 9.18378D-01
19 -7.16256D-01 -7.36649D-02 3.14381D-01 8.02650D-01 5.96930D-01 -1.74628D-01 -3.49428D+00 1.03941D+00 1.92834D+00 -2.34752D+01
20 -6.14186D-02 6.82019D-01 8.17762D-03 -4.30895D-01 -6.79932D-01 2.19996D-01 3.05514D+00 5.78279D-01 -1.33727D+00 -8.78813D-01
21 2.61845D-01 1.25062D-02 -1.93507D-01 -1.57176D-01 -2.36304D-01 4.88066D-01 1.88230D+00 -4.42090D-01 2.17250D-01 8.61641D+00
22 -9.95007D-02 -1.14534D-02 4.37870D-02 -1.21967D-02 1.14008D-01 1.31164D-03 1.78465D-01 -1.20663D-01 -7.16822D-02 -6.93090D-03
23 -1.81330D-02 1.40877D-02 8.24572D-03 -2.44818D-02 -7.09734D-04 1.19928D-02 1.39802D-02 2.52253D-02 -2.04466D-02 3.94085D-02
24 4.33352D-02 -5.09687D-05 -1.66024D-02 1.45510D-02 -4.73190D-02 -3.83293D-03 -7.83781D-02 3.74269D-02 2.40683D-02 -9.18279D-02
25 -8.06686D+01 -3.20769D+00 3.19670D+01 -3.44144D+00 -3.06286D-01 1.51964D+00 -2.19433D-01 3.54128D-02 8.64767D-01 -3.20144D-01
26 -3.16552D+00 -1.68584D+01 1.62634D+00 -7.80455D+00 8.15599D-01 3.39860D+00 -5.31659D-01 -1.25290D+00 3.13847D-01 -6.95871D-02
27 3.19382D+01 1.65381D+00 -2.18175D+01 1.80393D+00 1.81561D-01 -7.80620D-01 8.33844D-01 1.01238D-02 1.31646D+00 -7.52754D-02
28 3.14443D+00 -2.95583D+00 -9.51569D-01 -3.52291D+01 3.17589D+01 1.00684D+01 -3.33541D+00 8.08031D+00 1.70569D+00 -6.76629D-01
29 4.70452D+00 -5.89384D+00 -1.88178D+00 3.21328D+01 -7.18388D+01 -1.23864D+01 2.11689D-01 6.50665D-01 -9.39903D-02 -2.05983D-01
30 -1.20426D+00 1.28762D+00 1.28278D+00 1.00158D+01 -1.21842D+01 -1.42981D+01 2.02158D+00 -3.54218D+00 1.49283D-01 1.25449D+00
31 -8.72633D-01 -1.68024D-01 1.26977D+00 -2.83515D+00 -8.04467D+00 1.57594D+00 -2.79100D+01 -2.78116D+01 9.11419D+00 2.71868D+00
32 3.45763D-01 2.25493D-01 -9.63755D-02 -2.47609D-01 3.46871D-02 1.27063D-01 -2.79503D+01 -7.78376D+01 1.40628D+01 -5.19142D+00
33 1.15087D+00 8.97123D-02 1.51406D+00 1.52523D+00 3.62134D+00 -4.88796D-01 9.08637D+00 1.39696D+01 -1.32713D+01 -4.22892D-01
34 -8.15121D-01 4.13123D-02 1.23951D+00 1.09360D-01 -5.21967D-01 -1.11147D-01 -5.29585D-01 -5.10691D-01 8.83129D-01 2.36932D+00
35 -4.20247D-01 1.96350D-01 2.33684D-01 -2.17457D-01 3.75510D-01 8.86215D-02 -5.00031D-01 -1.56442D+00 2.65862D-01 5.84211D+00
36 1.13213D+00 3.33154D-02 1.52010D+00 9.82940D-03 3.67689D-01 -1.80684D-01 9.13393D-01 1.79237D-01 1.03233D+00 -5.29920D-01
37 3.27024D+00 3.84088D+00 -1.18606D+00 -4.28931D-01 3.70577D-01 9.86046D-01 -2.98388D-01 3.35662D-01 3.98932D-02 -8.14591D-01
38 -3.79995D+00 -5.97044D+00 1.84473D+00 2.20737D-01 -1.45341D+00 -7.11808D-04 3.26118D-01 5.86267D-01 -1.75610D-01 -2.26658D-02
39 -1.05625D+00 -1.32791D+00 1.28415D+00 1.16312D+00 -2.28409D-02 1.35298D+00 -4.32219D-02 -2.73497D-01 -1.82328D-01 1.33065D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.06727D+01
12 -9.50648D-01 2.20054D+01
13 -1.37600D+00 2.03463D+00 5.05244D+01
14 -2.07910D+01 2.68981D+00 -3.72599D+00 5.55072D+01
15 8.98180D-01 -6.87045D+00 -1.78019D+01 3.63070D-01 1.75516D+01
16 -6.04760D+00 1.00518D+00 -2.44993D+01 1.63702D+00 8.64265D+00 4.90519D+01
17 2.83125D+00 9.60655D-01 -2.98984D+00 -1.09782D+01 1.51143D+00 1.41680D+00 5.91965D+01
18 2.61412D+00 -3.91789D-01 8.74353D+00 -5.59496D-01 -8.49732D+00 -1.66474D+01 -1.91712D+00 1.84568D+01
19 -8.17285D-01 8.40709D+00 -2.97093D+00 -1.42787D+00 1.77857D+00 7.64222D-01 -4.11813D-01 -1.31185D-01 3.03648D+01
20 -6.06379D+00 4.35673D-01 -3.45177D+00 1.06368D-01 1.54533D+00 5.93143D-01 -6.36227D-01 -2.34988D-01 1.29977D+00 4.76128D+00
21 4.40979D-01 -7.92146D+00 1.84335D+00 6.37678D-01 1.99905D-01 -2.11635D-01 2.17534D-01 5.01355D-01 -1.25873D+01 -6.52535D-01
22 9.37063D-03 3.40128D-03 1.78097D-01 1.00348D-01 -6.63884D-02 -5.76647D-03 -7.06725D-02 3.09531D-03 -4.66412D+00 -2.34584D-01
23 -1.30960D-01 -4.86813D-03 -2.96627D-02 5.61703D-02 1.16317D-02 8.44365D-02 -1.07026D-02 -3.92205D-02 -2.77896D-01 -1.57293D-02
24 -5.68850D-04 4.61565D-02 -8.05385D-02 -3.96344D-02 2.25383D-02 6.70023D-04 4.03312D-02 1.25567D-03 2.11813D+00 1.06698D-01
25 6.04996D-02 7.66021D-02 -1.90830D-01 -6.69803D-02 9.03257D-01 -4.30238D+00 -4.82544D-02 1.88652D+00 1.22207D+00 6.26411D-02
26 -2.85892D-01 -3.75689D-02 8.15826D-01 -1.45325D+00 -8.66410D-02 7.17184D+00 1.88118D+00 -3.21543D+00 8.86670D-02 8.34615D-02
27 -1.84572D-02 -6.27851D-02 8.03638D-01 1.28791D-01 1.30649D+00 1.69699D+00 -4.51295D-02 -7.25224D-01 -4.95064D-01 -2.82786D-02
28 -3.44912D-01 1.24238D+00 -1.95074D-02 -6.62473D-01 6.27299D-02 -4.67173D-01 -1.02042D-01 1.00863D+00 -9.08646D-02 3.39434D-01
29 -1.98551D-02 9.61343D-02 -2.84266D-01 3.68212D-01 2.62040D-01 1.88475D-02 -1.47843D+00 5.24600D-02 -5.92686D-01 -1.17605D-01
30 1.26943D-01 1.72880D+00 -1.34065D-01 2.81824D-01 -2.11040D-01 1.05542D+00 1.90068D-01 1.39731D+00 3.13961D-02 -1.29533D-01
31 3.48156D+00 -7.76365D-01 -4.55448D-01 3.77807D-01 9.45238D-01 -6.28309D-02 6.38752D-01 -7.27976D-02 2.03552D-01 -2.50786D-01
32 -6.33041D+00 2.46092D+00 6.21822D-01 -1.52535D+00 -9.86635D-02 3.42307D-01 5.00124D-01 -1.85857D-01 6.30757D-01 1.02217D+00
33 -1.23969D+00 1.51913D+00 8.62662D-01 -5.05734D-02 1.00535D+00 -4.29044D-02 -3.61026D-01 -1.34091D-01 -6.24080D-01 5.39423D-02
34 -2.44109D+00 -3.99763D-01 -3.42410D+01 3.23939D+01 1.02402D+01 -3.68126D+00 7.87654D+00 1.51900D+00 3.54227D-01 1.79407D-01
35 -6.08505D+00 -2.37157D+00 3.25885D+01 -7.18111D+01 -1.24714D+01 3.93954D-02 9.13142D-01 -5.59199D-02 -6.78748D-01 9.68396D-01
36 1.24491D+00 1.47711D+00 1.02128D+01 -1.24019D+01 -1.30400D+01 1.87977D+00 -3.52709D+00 -4.45307D-01 -6.70895D-01 -1.41312D-01
37 3.84891D-01 1.34593D+00 -2.49503D+00 -8.47687D+00 1.76646D+00 -2.90574D+01 -2.69997D+01 8.95477D+00 -1.86067D-03 -3.35169D-01
38 3.82466D-02 1.79205D-02 -3.78530D-01 -3.54260D-01 3.54598D-01 -2.74777D+01 -7.78218D+01 1.38130D+01 4.77264D-01 -9.97302D-02
39 5.26587D-03 1.67752D+00 1.66772D+00 3.79671D+00 1.17145D-01 8.89490D+00 1.36038D+01 -1.44995D+01 -4.30592D-02 1.37403D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 7.37340D+00
22 2.03540D+00 3.74915D+00
23 1.20376D-01 1.89515D-01 4.62343D-02
24 -9.72178D-01 -1.64405D+00 -8.31674D-02 7.43321D-01
25 -6.12149D-01 -1.47130D-02 -2.29469D-03 8.03725D-03 3.00414D+02
26 -6.27460D-02 -4.91026D-03 1.37789D-02 -1.49188D-03 1.23051D+01 5.71068D+01
27 4.57553D-02 7.20570D-03 4.42590D-03 5.92052D-03 -1.22174D+02 -6.38810D+00 7.54887D+01
28 -4.08037D-02 -1.29599D-02 1.67884D-02 4.17299D-03 9.89222D-01 5.40858D-01 -2.04535D+00 1.24466D+02
29 2.42229D-01 -4.06435D-02 4.67146D-02 1.45262D-02 -1.57687D+00 9.58635D-01 5.18796D-01 -1.22815D+02 2.66640D+02
30 -1.53789D-01 4.94070D-03 7.30596D-03 7.95893D-03 -2.01081D+00 -2.77865D-01 -2.71693D+00 -4.03664D+01 4.73517D+01 4.11720D+01
31 -5.09736D-01 -4.96407D-02 4.05381D-02 2.75212D-02 1.53575D-01 -1.02110D+00 2.61567D-01 2.54720D-01 7.73920D-01 -1.97329D+00
32 -3.38804D-01 3.51576D-02 -4.20706D-02 -1.55084D-02 1.54598D+00 -1.50001D-01 -6.42254D-01 -7.20163D-01 1.26815D+00 2.58419D-01
33 -6.80626D-01 2.53715D-02 -1.48456D-02 2.17934D-02 1.48020D-01 4.48000D-01 6.75257D-01 -1.94354D+00 -5.66225D-01 -3.35292D+00
34 -5.77309D-01 -3.48230D-02 -4.38064D-02 2.94169D-02 2.80444D-01 9.52234D-01 1.80941D-01 5.85597D-01 -1.13959D+00 -5.71477D-01
35 2.32620D-01 -4.06897D-02 -6.42488D-02 1.64359D-02 -1.58451D+00 -1.25062D-01 7.10027D-01 -9.66122D-01 1.54508D+00 4.35539D-01
36 -6.60766D-01 1.03592D-02 2.38310D-02 2.31926D-02 1.20225D-01 -4.64059D-01 6.95670D-01 -7.28801D-01 4.57914D-01 -4.47948D-01
37 -5.48605D-02 -1.44126D-02 -3.54669D-02 7.96942D-03 9.63746D-01 -7.41087D-01 -1.96300D+00 3.63964D-01 1.09670D+00 -1.15700D-01
38 -2.23594D-01 8.23195D-03 4.94667D-02 -7.94252D-03 1.26378D+00 1.00210D+00 -7.00057D-01 -9.14874D-01 -2.85941D-01 4.69859D-01
39 -1.33400D-01 -5.94600D-03 9.66060D-03 1.00078D-02 -2.10748D+00 4.08079D-02 -2.70717D+00 -1.01626D-01 -6.54893D-01 2.57417D-01
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 9.98839D+01
32 1.07733D+02 2.86763D+02
33 -3.69334D+01 -5.43498D+01 3.99420D+01
34 1.23165D-01 -1.46600D+00 -2.32032D-01 1.24292D+02
35 1.13681D+00 -5.23328D-01 -4.84608D-01 -1.25169D+02 2.63367D+02
36 -3.26475D-01 6.93308D-01 -2.51042D-01 -4.13387D+01 4.82825D+01 3.90848D+01
37 5.19239D-01 9.20747D-01 -6.31356D-01 4.16766D-01 6.60988D-01 -2.09364D+00 1.00725D+02
38 9.67953D-01 1.84321D+00 -5.02846D-01 -7.97893D-01 1.24939D+00 1.46374D-01 1.04965D+02 2.89571D+02
39 -7.29864D-01 -6.77360D-01 -3.97724D-01 -2.01740D+00 -5.67790D-01 -3.30797D+00 -3.61026D+01 -5.31905D+01 4.20082D+01
center of mass
--------------
x = 0.59988162 y = 0.03032674 z = -0.09664512
moments of inertia (a.u.)
------------------
617.551575577768 -62.612942587076 686.559151190785
-62.612942587076 1866.454908841628 35.933432524966
686.559151190785 35.933432524966 1881.184762113572
Rotational Constants
--------------------
A= 0.192323 cm-1 ( 0.276704 K)
B= 0.032200 cm-1 ( 0.046327 K)
C= 0.027582 cm-1 ( 0.039683 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 58.281 kcal/mol ( 0.092877 au)
Thermal correction to Energy = 62.764 kcal/mol ( 0.100021 au)
Thermal correction to Enthalpy = 63.356 kcal/mol ( 0.100965 au)
Total Entropy = 86.777 cal/mol-K
- Translational = 40.143 cal/mol-K (mol. weight = 116.0238)
- Rotational = 28.624 cal/mol-K (symmetry # = 1)
- Vibrational = 18.010 cal/mol-K
Cv (constant volume heat capacity) = 25.451 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 19.493 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00
1 0.01205 -0.01313 -0.04428 0.03710 -0.00507 -0.08493
2 -0.00458 -0.01981 0.00522 0.00317 -0.14099 0.01519
3 0.04142 0.00184 -0.06106 0.11857 0.00001 0.02884
4 0.05424 -0.04935 -0.04157 0.01025 -0.03599 -0.07461
5 -0.00043 -0.00046 0.00307 0.00085 -0.12389 0.01052
6 0.14445 0.01015 -0.06464 0.05435 0.00958 0.03002
7 0.05500 -0.05093 -0.01974 -0.00048 -0.03736 -0.07649
8 0.00258 0.04075 -0.00001 -0.00110 -0.08758 0.00024
9 0.14656 0.01171 -0.01528 0.02964 0.01101 0.02444
10 0.01319 -0.01601 0.00052 0.01532 -0.00756 -0.08890
11 0.00156 0.06463 -0.00109 -0.00079 -0.06659 -0.00587
12 0.04472 0.00497 0.04036 0.06846 0.00285 0.01738
13 -0.02922 0.02041 -0.00262 0.04250 0.02354 -0.09923
14 -0.00266 0.04441 0.00112 0.00158 -0.08447 -0.00098
15 -0.05884 -0.00341 0.04301 0.13345 -0.00679 0.01630
16 -0.02957 0.02164 -0.02454 0.05303 0.02461 -0.09724
17 -0.00566 0.00318 0.00421 0.00351 -0.12080 0.00930
18 -0.05995 -0.00490 -0.00664 0.15766 -0.00814 0.02191
19 0.01372 -0.01734 0.02119 0.00527 -0.00872 -0.09072
20 0.00439 0.10358 -0.00401 -0.00262 -0.03227 -0.01559
21 0.04625 0.00641 0.08714 0.04534 0.00416 0.01209
22 0.01453 -0.01936 0.05245 -0.00994 -0.01047 -0.09349
23 0.00884 0.16237 -0.00845 -0.00546 0.01953 -0.03024
24 0.04861 0.00859 0.15772 0.01043 0.00614 0.00412
25 0.01162 -0.01204 -0.06132 0.04538 -0.00412 -0.08342
26 -0.00693 -0.05191 0.00763 0.00468 -0.16928 0.02319
27 0.04017 0.00065 -0.09963 0.13762 -0.00107 0.03319
28 0.08701 -0.07676 -0.05669 -0.00249 -0.05938 -0.06496
29 0.00047 -0.01775 0.00382 0.00054 -0.13907 0.01495
30 0.22428 0.01548 -0.10652 0.02310 0.01603 0.03536
31 0.08795 -0.07921 -0.01779 -0.02137 -0.06151 -0.06842
32 0.00581 0.05554 -0.00167 -0.00290 -0.07450 -0.00333
33 0.22703 0.01818 -0.01846 -0.02032 0.01848 0.02541
34 -0.06174 0.04760 0.01263 0.05503 0.04673 -0.10883
35 -0.00352 0.06203 0.00035 0.00186 -0.06900 -0.00549
36 -0.13805 -0.00868 0.08512 0.16419 -0.01317 0.01094
37 -0.06278 0.05013 -0.02624 0.07395 0.04893 -0.10540
38 -0.00886 -0.01125 0.00584 0.00530 -0.13356 0.01278
39 -0.14102 -0.01140 -0.00286 0.20773 -0.01564 0.02087
7 8 9 10 11 12
P.Frequency 40.94 51.24 224.21 320.94 432.36 440.48
1 -0.03438 -0.00028 -0.04867 -0.07378 0.00039 -0.00222
2 0.00214 0.05206 -0.00327 -0.00382 -0.00124 0.04042
3 -0.07726 0.00574 -0.10713 0.03438 -0.00017 0.00061
4 -0.01216 0.04926 0.00043 -0.05911 -0.04925 0.04142
5 0.00078 0.02247 -0.00038 -0.01586 -0.00273 0.01485
6 -0.03810 -0.01897 0.00222 0.02629 -0.11117 -0.01911
7 0.02191 0.05030 0.04876 -0.05067 0.05090 0.02547
8 -0.00230 -0.03846 0.00248 -0.01676 0.00439 -0.09684
9 0.03924 -0.02391 0.11310 0.02082 0.11509 -0.00812
10 0.03454 0.00094 0.01930 -0.01025 -0.00060 0.00519
11 -0.00390 -0.07342 0.00156 -0.00039 -0.00000 -0.09280
12 0.07951 -0.00612 0.04303 0.00416 0.00019 0.00002
13 0.01376 -0.04864 0.04892 -0.05195 -0.05083 -0.01512
14 -0.00238 -0.04364 0.00349 0.01166 -0.00272 -0.09844
15 0.04271 0.01884 0.11303 0.02058 -0.11511 0.00857
16 -0.02036 -0.04949 -0.00014 -0.05995 0.04920 -0.04311
17 0.00056 0.01743 0.00028 0.00976 0.00263 0.01078
18 -0.03449 0.02513 0.00248 0.02588 0.11116 0.01901
19 0.06502 0.00202 -0.05579 0.01915 -0.00039 -0.00833
20 -0.00695 -0.13515 -0.00239 0.00145 -0.00008 0.17269
21 0.14514 -0.01207 -0.12999 -0.00739 0.00019 -0.00080
22 -0.04459 -0.00250 0.00261 0.16006 0.00027 -0.00037
23 0.00745 0.12462 -0.00043 0.00772 -0.00034 0.00102
24 -0.10180 0.00765 0.00185 -0.06992 -0.00011 0.00020
25 -0.06099 -0.00105 -0.10356 -0.07388 0.00042 -0.00447
26 0.00440 0.10101 -0.00765 -0.00413 0.00088 0.07796
27 -0.13760 0.00962 -0.23271 0.03644 0.00002 0.00003
28 -0.02158 0.08614 -0.00926 -0.04507 -0.10921 0.09676
29 0.00206 0.04751 -0.00133 -0.00511 -0.00582 0.05353
30 -0.06779 -0.03447 -0.01863 0.01981 -0.24881 -0.04623
31 0.03917 0.08658 0.06486 -0.07567 0.09670 0.10386
32 -0.00313 -0.05967 0.00418 -0.00195 0.00756 -0.14263
33 0.07067 -0.04239 0.15334 0.03128 0.21915 -0.04229
34 0.02505 -0.08473 0.06559 -0.07502 -0.09481 -0.09087
35 -0.00357 -0.06828 0.00400 -0.00541 -0.00417 -0.15274
36 0.07656 0.03200 0.15282 0.03168 -0.21976 0.04179
37 -0.03585 -0.08680 -0.00840 -0.04546 0.10939 -0.10313
38 0.00146 0.03856 -0.00102 0.00110 0.00671 0.04349
39 -0.06154 0.04403 -0.01926 0.01999 0.24905 0.04309
13 14 15 16 17 18
P.Frequency 526.01 605.92 633.87 705.07 762.08 816.93
1 -0.04363 0.11357 0.00628 0.02897 -0.04329 -0.00041
2 -0.00269 0.00221 0.05081 0.00202 -0.00249 -0.00054
3 -0.10990 -0.04577 -0.00445 0.06623 -0.10101 0.00034
4 0.03118 0.02172 -0.10107 -0.04577 -0.00055 0.02099
5 0.00394 0.06648 0.09769 -0.00281 -0.00053 0.00220
6 0.07042 -0.01388 0.04123 -0.10215 0.00045 0.05216
7 -0.00847 0.00002 -0.08692 0.01909 -0.01736 0.02924
8 0.00180 0.07926 -0.06500 0.00121 -0.00043 0.00210
9 -0.01843 -0.00093 0.03917 0.04481 -0.03966 0.06786
10 -0.06546 -0.10844 -0.00414 -0.02556 0.06065 0.00039
11 -0.00437 -0.00208 -0.05413 -0.00181 0.00351 -0.00071
12 -0.13946 0.05291 0.00432 -0.06051 0.13644 0.00017
13 -0.00845 -0.00515 0.09262 0.01971 -0.01774 -0.02895
14 -0.00307 -0.07017 -0.06745 0.00056 -0.00188 -0.00285
15 -0.01830 0.00616 -0.03835 0.04434 -0.03959 -0.06833
16 0.03120 0.01356 0.09389 -0.04507 -0.00021 -0.02169
17 -0.00017 -0.07897 0.09566 -0.00202 -0.00016 -0.00013
18 0.07033 -0.00795 -0.04259 -0.10278 0.00013 -0.05158
19 0.01730 -0.11397 -0.00634 0.00166 -0.01246 0.00066
20 0.00153 -0.00227 -0.03894 -0.00001 -0.00052 -0.00020
21 0.04810 0.04764 0.00335 0.00106 -0.02829 -0.00036
22 0.00197 0.05423 0.00385 -0.00033 -0.00006 -0.00026
23 0.00011 0.00277 0.00078 -0.00001 0.00011 -0.00007
24 -0.00068 -0.02400 -0.00171 0.00043 0.00017 0.00010
25 -0.02981 0.11163 0.01485 0.18635 0.22693 -0.00129
26 -0.00134 0.01537 -0.13059 0.01109 0.01684 0.00023
27 -0.07862 -0.04789 -0.00524 0.42568 0.51681 -0.00189
28 0.13089 -0.06385 -0.07112 0.03385 0.12530 -0.13933
29 0.00899 0.00818 0.11673 0.00239 0.00809 -0.00611
30 0.30258 0.01758 0.02906 0.07853 0.28477 -0.32062
31 0.10348 0.08895 -0.03054 0.15234 -0.02721 -0.20810
32 0.00645 0.02472 -0.09566 0.00941 -0.00141 -0.01298
33 0.22729 -0.04732 0.02063 0.34918 -0.06494 -0.47745
34 0.10324 0.08533 0.04778 0.15334 -0.02856 0.20990
35 0.00587 -0.00310 -0.09689 0.00837 -0.00276 0.01231
36 0.22840 -0.03966 -0.02461 0.35104 -0.06310 0.47655
37 0.13034 -0.07064 0.04422 0.03444 0.12307 0.13931
38 0.00751 -0.03336 0.12071 0.00298 0.00865 0.01075
39 0.30315 0.02140 -0.02579 0.07943 0.28651 0.31933
19 20 21 22 23 24
P.Frequency 869.08 873.02 956.48 962.90 1005.53 1049.14
1 0.04027 -0.01391 0.00088 0.02523 -0.13468 -0.11028
2 0.00167 -0.00149 0.00107 0.00159 -0.00693 -0.00353
3 0.00942 -0.05993 -0.00008 0.05916 0.05942 0.04834
4 -0.06613 -0.02573 -0.03413 -0.02933 0.02831 -0.01808
5 0.08697 0.03779 -0.00223 -0.00066 -0.04386 0.10660
6 0.02689 0.01193 -0.07908 -0.06671 -0.01164 0.00507
7 -0.03572 0.02787 0.02333 0.01345 0.05386 0.03951
8 0.08184 0.03598 0.00097 0.00048 0.13911 -0.02820
9 -0.02727 0.08436 0.05726 0.03110 -0.02792 -0.01770
10 0.07036 -0.02307 0.00004 0.00095 0.00078 -0.01024
11 0.00369 -0.00157 0.00100 -0.00000 -0.00006 -0.00116
12 0.01852 -0.11179 -0.00004 0.00085 0.00021 0.00575
13 -0.02868 0.03101 -0.02382 0.01360 0.06856 0.03995
14 -0.08429 -0.03196 -0.00189 0.00095 -0.13366 0.03078
15 -0.02478 0.08500 -0.05670 0.03168 -0.02677 -0.01927
16 -0.05669 -0.02234 0.03332 -0.02952 0.02226 -0.00600
17 -0.09410 -0.03939 0.00134 -0.00263 0.04803 -0.10949
18 0.02738 0.01218 0.07871 -0.06746 -0.01062 0.00579
19 0.10478 0.05451 0.00058 0.00166 -0.02806 -0.00586
20 0.00560 0.00287 -0.00034 0.00014 -0.00150 -0.00056
21 -0.05821 0.00612 -0.00023 0.00250 0.01239 0.00232
22 -0.02134 -0.00831 -0.00009 -0.00009 0.00404 0.00150
23 -0.00128 -0.00057 0.00002 0.00001 0.00022 0.00004
24 0.00960 0.00344 0.00005 -0.00004 -0.00187 -0.00066
25 -0.03798 0.15748 -0.00002 -0.16212 -0.13950 -0.11451
26 -0.00348 0.00527 0.00161 -0.01134 -0.01194 0.01118
27 -0.15222 0.33938 -0.00212 -0.36918 0.05774 0.05106
28 -0.15046 -0.09431 0.20128 0.20007 0.02687 0.18452
29 0.02849 0.01042 0.01201 0.01361 -0.03765 0.25024
30 0.09098 -0.03340 0.45788 0.45691 -0.00644 -0.08586
31 0.03079 -0.17200 -0.13952 -0.09812 -0.02431 0.28116
32 0.09985 0.03018 -0.00853 -0.00634 0.18683 -0.15667
33 0.16021 -0.35339 -0.31048 -0.22452 0.00801 -0.11371
34 0.04031 -0.16591 0.13735 -0.10003 -0.00114 0.27980
35 -0.09084 -0.04899 0.00852 -0.00619 -0.18713 0.19214
36 0.15488 -0.35425 0.30884 -0.22729 0.00705 -0.12156
37 -0.14683 -0.08920 -0.20164 0.20284 0.02568 0.20343
38 -0.04363 -0.02174 -0.01189 0.01101 0.03724 -0.22929
39 0.09205 -0.03319 -0.45256 0.46079 -0.01420 -0.08470
25 26 27 28 29 30
P.Frequency 1099.88 1170.57 1179.75 1285.28 1349.19 1369.40
1 0.00142 -0.00202 -0.01004 -0.00426 -0.00572 -0.00849
2 -0.07726 0.06196 0.00758 0.06471 0.10311 -0.01420
3 0.00146 -0.00083 0.00423 0.00006 -0.00033 0.00415
4 -0.03346 -0.02943 -0.03408 -0.05144 -0.03717 -0.02906
5 0.04645 -0.02140 -0.04820 -0.05094 -0.00257 0.04818
6 0.01288 0.01335 0.01609 0.02394 0.01629 0.01145
7 0.06411 -0.00326 0.03920 0.03561 0.10427 0.04927
8 0.04359 -0.00552 -0.00244 -0.05923 -0.04539 -0.03621
9 -0.02934 0.00216 -0.01684 -0.01353 -0.04442 -0.02082
10 0.00128 0.00293 -0.02059 -0.01155 0.01848 0.15311
11 -0.04175 0.00311 -0.00100 0.19249 -0.00647 0.01126
12 0.00101 -0.00174 0.00862 -0.00061 -0.00753 -0.06698
13 -0.06630 -0.00511 0.04084 -0.02968 -0.08733 0.06363
14 0.03907 -0.00725 0.00418 -0.06495 -0.04397 0.05046
15 0.02736 0.00254 -0.01747 0.01483 0.03874 -0.02986
16 0.02795 0.04005 -0.03170 0.05745 0.03049 -0.03123
17 0.04590 -0.02759 0.03902 -0.04530 -0.00933 -0.04922
18 -0.01277 -0.01671 0.01272 -0.02383 -0.01294 0.01503
19 -0.00043 -0.00175 0.01388 0.00173 -0.01510 -0.11874
20 0.01100 -0.00075 0.00056 -0.01285 0.01256 -0.00767
21 -0.00020 0.00081 -0.00607 -0.00035 0.00629 0.05258
22 -0.00001 0.00017 -0.00130 -0.00010 0.00114 0.00887
23 0.00038 0.00007 -0.00013 -0.00006 -0.00007 0.00058
24 0.00000 -0.00010 0.00063 0.00004 -0.00052 -0.00421
25 0.02142 -0.03220 -0.01410 0.00384 0.01617 -0.01192
26 -0.45615 0.63099 0.07412 -0.09330 -0.31239 0.03452
27 0.00326 -0.00334 0.00361 0.00036 0.00159 0.00087
28 -0.18193 -0.30887 -0.38645 0.17084 -0.21995 -0.16394
29 -0.05692 -0.21526 -0.29157 0.10065 -0.12823 -0.04171
30 0.08679 0.14035 0.17808 -0.07978 0.10022 0.07253
31 0.38211 0.11459 0.39276 0.19952 -0.31798 -0.10452
32 -0.13520 -0.07345 -0.20203 -0.15379 0.19297 0.06408
33 -0.16575 -0.04981 -0.16799 -0.08309 0.13338 0.04756
34 -0.34529 -0.19403 0.34404 -0.17426 0.26820 -0.16390
35 -0.15735 -0.14180 0.21978 -0.16849 0.20354 -0.12427
36 0.15994 0.08928 -0.15932 0.07952 -0.11995 0.08013
37 0.19062 0.40687 -0.33188 -0.17898 0.19305 -0.22199
38 -0.04423 -0.22933 0.20385 0.08233 -0.09861 0.05333
39 -0.08830 -0.17239 0.14015 0.07719 -0.08171 0.09668
31 32 33 34 35 36
P.Frequency 1485.25 1546.49 1588.13 1629.68 3139.10 3141.51
1 -0.00385 -0.05624 -0.00937 0.06348 -0.03364 0.00138
2 0.06251 -0.00811 0.16385 0.00013 -0.00170 -0.00122
3 0.00001 0.02486 -0.00039 -0.02776 0.01476 -0.00057
4 0.10720 0.04609 -0.02170 -0.11353 0.02107 -0.01986
5 0.01643 0.06708 -0.09420 -0.04825 -0.03536 0.03519
6 -0.04715 -0.02191 0.01199 0.05092 -0.00826 0.00774
7 -0.07011 0.05932 -0.03761 0.10615 0.00953 -0.01668
8 -0.03599 -0.05934 0.07186 -0.01064 0.02133 -0.03766
9 0.03146 -0.02500 0.01516 -0.04594 -0.00476 0.00831
10 -0.00619 -0.13082 0.00234 -0.07414 0.00149 -0.00026
11 0.08214 -0.00489 -0.10921 -0.00159 0.00003 0.00079
12 0.00120 0.05807 0.00165 0.03215 -0.00065 0.00010
13 0.07562 0.04682 0.03798 0.10313 0.01266 0.01795
14 -0.02399 0.06146 0.07942 0.01847 -0.02196 -0.03158
15 -0.03394 -0.02305 -0.01868 -0.04502 -0.00497 -0.00702
16 -0.10823 0.05551 0.02964 -0.11701 0.01811 0.01637
17 0.00094 -0.05753 -0.09387 0.03979 0.03891 0.03754
18 0.04734 -0.02281 -0.01047 0.05004 -0.00896 -0.00817
19 0.00189 0.05045 0.00012 0.01124 -0.00041 0.00004
20 -0.01423 0.00260 0.00644 0.00043 -0.00001 0.00021
21 -0.00036 -0.02249 -0.00025 -0.00499 0.00018 -0.00003
22 -0.00000 -0.00217 -0.00007 -0.00028 -0.00002 0.00001
23 -0.00032 -0.00011 0.00023 -0.00013 -0.00000 -0.00003
24 0.00003 0.00114 0.00000 0.00019 0.00001 -0.00000
25 0.01949 -0.06298 0.01186 0.06559 0.40359 -0.01437
26 -0.38383 0.00808 -0.23875 0.01150 0.02099 0.00181
27 0.00318 0.02966 0.00105 -0.02908 -0.17717 0.00630
28 -0.20533 -0.22034 0.10312 0.13662 -0.25182 0.24034
29 -0.20464 -0.11522 -0.01487 0.12911 0.42864 -0.41211
30 0.09107 0.10062 -0.04690 -0.06255 0.09874 -0.09409
31 0.03433 -0.25244 0.11048 -0.07881 -0.11978 0.20318
32 -0.10127 0.10748 -0.00894 0.09397 -0.26001 0.44040
33 -0.01006 0.10949 -0.04906 0.02996 0.05942 -0.10076
34 -0.03274 -0.22802 -0.12846 -0.06690 -0.15844 -0.21941
35 -0.10713 -0.12397 -0.03502 -0.10183 0.26747 0.36871
36 0.01831 0.10636 0.05678 0.02890 0.06225 0.08613
37 0.22045 -0.23373 -0.11252 0.15154 -0.21458 -0.19767
38 -0.18478 0.10070 -0.02232 -0.11172 -0.47169 -0.43777
39 -0.08462 0.10202 0.05093 -0.06381 0.10662 0.09817
37 38 39
P.Frequency 3156.22 3179.62 3191.39
1 -0.00558 0.00385 0.06654
2 -0.00025 -0.00163 0.00348
3 0.00245 -0.00164 -0.02921
4 0.01571 -0.01971 0.01403
5 -0.02437 0.03225 -0.02541
6 -0.00621 0.00775 -0.00545
7 -0.02127 0.01811 0.00173
8 -0.04427 0.03756 0.00423
9 0.01051 -0.00892 -0.00088
10 -0.00402 0.00028 0.00086
11 -0.00022 -0.00116 0.00000
12 0.00176 -0.00004 -0.00037
13 -0.02742 -0.02131 0.00408
14 0.04472 0.03455 -0.00713
15 0.01080 0.00826 -0.00165
16 0.01199 0.01715 0.00923
17 0.02350 0.03669 0.02186
18 -0.00588 -0.00847 -0.00462
19 0.00112 -0.00007 -0.00134
20 0.00006 0.00006 -0.00007
21 -0.00049 0.00004 0.00058
22 -0.00002 0.00001 -0.00001
23 0.00001 0.00001 0.00000
24 0.00001 -0.00000 0.00000
25 0.08509 -0.04304 -0.76893
26 0.00404 0.00176 -0.03900
27 -0.03730 0.01882 0.33736
28 -0.16324 0.22434 -0.16340
29 0.27487 -0.37899 0.28333
30 0.06411 -0.08829 0.06400
31 0.23705 -0.20642 -0.02852
32 0.50937 -0.43990 -0.06576
33 -0.11772 0.10236 0.01433
34 0.30843 0.24252 -0.05840
35 -0.51727 -0.40133 0.10083
36 -0.12089 -0.09540 0.02322
37 -0.12033 -0.19698 -0.10807
38 -0.26150 -0.42866 -0.24295
39 0.05948 0.09845 0.05397
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.065 -0.025 -0.005
2 0.000 || -0.029 0.479 0.017
3 0.000 || 0.244 -0.014 0.352
4 0.000 || -0.009 0.016 -0.207
5 0.000 || 0.004 -0.159 -0.013
6 0.000 || 0.033 -0.094 -0.058
7 40.941 || -0.345 0.036 -0.824
8 51.237 || -0.024 0.799 0.070
9 224.206 || 0.197 0.005 0.194
10 320.941 || 0.507 0.019 -0.226
11 432.359 || 0.014 -0.113 -0.002
12 440.485 || 0.025 -0.395 -0.006
13 526.014 || 0.225 0.008 0.542
14 605.918 || 0.860 0.049 -0.385
15 633.868 || 0.046 0.183 -0.027
16 705.070 || 0.377 0.027 0.885
17 762.078 || 0.390 0.019 0.974
18 816.929 || -0.001 -0.029 -0.001
19 869.079 || -0.605 -0.028 0.493
20 873.019 || 0.425 0.028 0.410
21 956.480 || -0.006 0.019 0.001
22 962.904 || -0.006 0.004 -0.038
23 1005.527 || 0.911 0.048 -0.397
24 1049.139 || -0.346 -0.023 0.165
25 1099.882 || -0.033 -0.197 0.023
26 1170.572 || 0.153 -0.263 -0.063
27 1179.748 || -0.758 -0.070 0.331
28 1285.278 || -0.005 -0.308 0.008
29 1349.191 || 0.295 -0.244 -0.121
30 1369.401 || 2.438 0.155 -1.077
31 1485.246 || -0.089 -0.071 0.048
32 1546.488 || -2.790 -0.139 1.242
33 1588.127 || -0.079 -0.515 0.047
34 1629.681 || -1.527 -0.063 0.672
35 3139.101 || 0.339 0.015 -0.150
36 3141.508 || -0.020 0.051 0.007
37 3156.220 || -0.323 -0.019 0.142
38 3179.615 || -0.013 0.701 -0.013
39 3191.390 || 0.322 -0.014 -0.140
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000213 0.005 0.208 0.065
2 0.000 || 0.010007 0.231 9.755 3.061
3 0.000 || 0.007966 0.184 7.766 2.437
4 0.000 || 0.001878 0.043 1.831 0.575
5 0.000 || 0.001108 0.026 1.080 0.339
6 0.000 || 0.000579 0.013 0.564 0.177
7 40.941 || 0.034671 0.800 33.799 10.606
8 51.237 || 0.027941 0.645 27.238 8.547
9 224.206 || 0.003330 0.077 3.246 1.019
10 320.941 || 0.013368 0.308 13.032 4.089
11 432.359 || 0.000558 0.013 0.544 0.171
12 440.485 || 0.006779 0.156 6.608 2.074
13 526.014 || 0.014938 0.345 14.562 4.570
14 605.918 || 0.038603 0.891 37.632 11.809
15 633.868 || 0.001567 0.036 1.527 0.479
16 705.070 || 0.040155 0.926 39.145 12.284
17 762.078 || 0.047707 1.101 46.508 14.594
18 816.929 || 0.000037 0.001 0.036 0.011
19 869.079 || 0.026426 0.610 25.761 8.084
20 873.019 || 0.015124 0.349 14.743 4.626
21 956.480 || 0.000017 0.000 0.016 0.005
22 962.904 || 0.000066 0.002 0.064 0.020
23 1005.527 || 0.042944 0.991 41.864 13.137
24 1049.139 || 0.006383 0.147 6.223 1.953
25 1099.882 || 0.001749 0.040 1.705 0.535
26 1170.572 || 0.004184 0.097 4.078 1.280
27 1179.748 || 0.029887 0.690 29.135 9.142
28 1285.278 || 0.004107 0.095 4.004 1.256
29 1349.191 || 0.006988 0.161 6.812 2.138
30 1369.401 || 0.308989 7.129 301.218 94.520
31 1485.246 || 0.000664 0.015 0.648 0.203
32 1546.488 || 0.405093 9.346 394.905 123.918
33 1588.127 || 0.011878 0.274 11.579 3.633
34 1629.681 || 0.120870 2.789 117.830 36.974
35 3139.101 || 0.005953 0.137 5.804 1.821
36 3141.508 || 0.000130 0.003 0.127 0.040
37 3156.220 || 0.005420 0.125 5.284 1.658
38 3179.615 || 0.021285 0.491 20.750 6.511
39 3191.390 || 0.005367 0.124 5.232 1.642
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 29477.8s wall: 33120.2s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: unknown
solvname_long: unknown
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 1.635
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 8.000 1.576
8 11.000 2.223
9 1.000 1.172
10 1.000 1.172
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -4.07476506 -0.20517289 1.95459812 1.635
2 -2.96056760 2.11718255 1.40473683 1.635
3 -0.56159269 2.24882627 0.35204517 1.635
4 0.84077753 0.04206524 -0.20156190 1.635
5 -0.32463674 -2.29369863 0.37096825 1.635
6 -2.72489698 -2.40340480 1.42363885 1.635
7 3.10821376 0.15631753 -1.19606540 1.576
8 6.53011375 0.32981534 -2.70088148 2.223
9 -5.94378817 -0.29908470 2.77467241 1.172
10 -3.97650175 3.84986265 1.80232954 1.172
11 0.28983773 4.06183982 -0.06942519 1.172
12 0.71035142 -4.01220996 -0.03531424 1.172
13 -3.55514403 -4.22911024 1.83581908 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 43, 0 ) 0
2 ( 45, 0 ) 0
3 ( 43, 0 ) 0
4 ( 31, 0 ) 0
5 ( 46, 0 ) 0
6 ( 44, 0 ) 0
7 ( 49, 0 ) 0
8 ( 112, 0 ) 0
9 ( 68, 0 ) 0
10 ( 69, 0 ) 0
11 ( 66, 0 ) 0
12 ( 69, 0 ) 0
13 ( 66, 0 ) 0
number of -cosmo- surface points = 751
molecular surface = 158.393 angstrom**2
molecular volume = 90.151 angstrom**3
G(cav/disp) = 1.652 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 60
Alpha electrons : 30
Beta electrons : 30
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 290
number of shells: 122
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 22.0 434
O 0.60 49 15.0 434
Na 1.80 88 20.0 434
H 0.35 45 24.0 434
Grid pruning is: on
Number of quadrature shells: 656
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.70063E-07
Largest S eigenvalue : 6.29496E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
6.70D-07 6.29D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H5Na1O1 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 64778.6
Time prior to 1st pass: 64778.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248234
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -469.3032291066 -8.04D+02 5.57D-08 8.74D-10 64843.3
d= 0,ls=0.0,diis 2 -469.3032291074 -8.49D-10 2.98D-08 9.94D-10 64908.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62245194
Stack Space remaining (MW): 62.26 62257364
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -469.3391333804 -3.59D-02 1.56D-03 1.17D-02 64983.1
d= 0,ls=0.0,diis 2 -469.3420521797 -2.92D-03 3.06D-04 6.26D-03 65057.1
d= 0,ls=0.0,diis 3 -469.3428093997 -7.57D-04 1.17D-04 7.28D-04 65131.7
d= 0,ls=0.0,diis 4 -469.3428891917 -7.98D-05 3.39D-05 1.24D-04 65206.6
d= 0,ls=0.0,diis 5 -469.3429037717 -1.46D-05 9.75D-06 1.40D-05 65282.8
d= 0,ls=0.0,diis 6 -469.3429051095 -1.34D-06 3.08D-06 2.83D-06 65357.0
d= 0,ls=0.0,diis 7 -469.3429053598 -2.50D-07 1.25D-06 1.07D-07 65432.0
Total DFT energy = -469.342905359776
One electron energy = -1313.863848491176
Coulomb energy = 564.735935802342
Exchange-Corr. energy = -57.654315311652
Nuclear repulsion energy = 334.950283131386
Numeric. integr. density = 60.000006235001
Total iterative time = 653.4s
COSMO solvation results
-----------------------
gas phase energy = -469.3032291074
sol phase energy = -469.3429053598
(electrostatic) solvation energy = 0.0396762524 ( 24.90 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 9 Occ=2.000000D+00 E=-2.216632D+00
MO Center= 3.5D+00, 1.7D-01, -1.4D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.658682 8 Na s 207 0.455158 8 Na s
205 -0.276387 8 Na s
Vector 10 Occ=2.000000D+00 E=-1.153431D+00
MO Center= 3.5D+00, 1.7D-01, -1.4D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.536881 8 Na pz 212 0.400549 8 Na pz
213 0.336634 8 Na px 210 0.251451 8 Na px
Vector 11 Occ=2.000000D+00 E=-1.153341D+00
MO Center= 3.4D+00, 1.8D-01, -1.4D+00, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 -0.406210 8 Na py 213 0.395245 8 Na px
211 -0.303175 8 Na py 210 0.296141 8 Na px
215 -0.278248 8 Na pz 212 -0.208165 8 Na pz
Vector 12 Occ=2.000000D+00 E=-1.153295D+00
MO Center= 3.4D+00, 1.7D-01, -1.4D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.486338 8 Na py 211 0.363101 8 Na py
213 0.355721 8 Na px 210 0.266559 8 Na px
215 -0.190141 8 Na pz
Vector 13 Occ=2.000000D+00 E=-9.793179D-01
MO Center= 1.3D+00, 6.4D-02, -4.7D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466751 7 O s 184 0.376951 7 O s
93 0.198180 4 C s 176 -0.162100 7 O s
Vector 14 Occ=2.000000D+00 E=-8.410460D-01
MO Center= -1.0D+00, -5.2D-02, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.231985 2 C s 151 0.231986 6 C s
6 0.229467 1 C s 64 0.177000 3 C s
122 0.176910 5 C s
Vector 15 Occ=2.000000D+00 E=-7.432352D-01
MO Center= -8.6D-01, -4.4D-02, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.250811 2 C s 151 -0.250452 6 C s
64 0.245898 3 C s 122 -0.246571 5 C s
Vector 16 Occ=2.000000D+00 E=-7.179707D-01
MO Center= -8.4D-01, -4.1D-02, 4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.286983 1 C s 93 -0.226962 4 C s
64 -0.186288 3 C s 122 -0.185233 5 C s
180 0.165286 7 O s
Vector 17 Occ=2.000000D+00 E=-6.033568D-01
MO Center= -7.6D-01, -3.8D-02, 4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.205822 2 C s 151 -0.206203 6 C s
64 -0.197121 3 C s 122 0.196764 5 C s
Vector 18 Occ=2.000000D+00 E=-5.816795D-01
MO Center= -8.2D-01, -4.1D-02, 4.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.236540 4 C s 6 0.211743 1 C s
Vector 19 Occ=2.000000D+00 E=-5.066099D-01
MO Center= -1.0D+00, -5.2D-02, 5.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147592 1 C px
Vector 20 Occ=2.000000D+00 E=-4.578629D-01
MO Center= -7.2D-01, -3.8D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183269 4 C py 8 0.169755 1 C py
152 0.155327 6 C px
Vector 21 Occ=2.000000D+00 E=-4.535721D-01
MO Center= -3.5D-01, -1.6D-02, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.165080 7 O px 93 0.164166 4 C s
184 -0.152822 7 O s
Vector 22 Occ=2.000000D+00 E=-4.182234D-01
MO Center= -7.6D-02, -3.1D-03, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.209959 7 O px 94 -0.188442 4 C px
185 0.187249 7 O px
Vector 23 Occ=2.000000D+00 E=-4.153816D-01
MO Center= -9.0D-01, -4.5D-02, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154915 6 C py
Vector 24 Occ=2.000000D+00 E=-3.940328D-01
MO Center= 9.9D-02, 4.9D-03, 4.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.194566 4 C pz 183 0.174631 7 O pz
187 0.162973 7 O pz
Vector 25 Occ=2.000000D+00 E=-3.581798D-01
MO Center= -1.2D+00, -6.0D-02, 6.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.167210 1 C px 152 -0.150810 6 C px
Vector 26 Occ=2.000000D+00 E=-3.469414D-01
MO Center= -7.1D-01, -3.5D-02, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179925 1 C py 37 -0.156323 2 C py
153 -0.152766 6 C py
Vector 27 Occ=2.000000D+00 E=-3.249708D-01
MO Center= -3.9D-01, -1.9D-02, 2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.223476 7 O pz 187 0.216461 7 O pz
9 -0.171506 1 C pz 179 0.155148 7 O pz
Vector 28 Occ=2.000000D+00 E=-2.582148D-01
MO Center= -8.7D-01, -4.6D-02, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.183006 2 C pz 154 -0.183054 6 C pz
67 0.179876 3 C pz 125 -0.180275 5 C pz
42 0.161700 2 C pz 71 0.161245 3 C pz
129 -0.161848 5 C pz 158 -0.161633 6 C pz
Vector 29 Occ=2.000000D+00 E=-2.550965D-01
MO Center= 1.2D+00, 6.3D-02, -4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 0.391225 7 O py 182 0.375271 7 O py
178 0.263923 7 O py 99 -0.234937 4 C py
190 0.166239 7 O py
Vector 30 Occ=2.000000D+00 E=-2.055079D-01
MO Center= -1.4D-01, -6.5D-03, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.236117 7 O pz 183 0.224300 7 O pz
13 0.189782 1 C pz 9 0.183327 1 C pz
179 0.156276 7 O pz
Vector 31 Occ=0.000000D+00 E=-2.916931D-02
MO Center= 3.6D+00, 1.9D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.757856 8 Na s 209 0.447035 8 Na s
225 0.304482 8 Na s 207 -0.188001 8 Na s
184 -0.171323 7 O s
Vector 32 Occ=0.000000D+00 E=-1.408609D-02
MO Center= -8.5D-01, -4.2D-02, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.468335 3 C pz 133 0.466840 5 C pz
46 0.455026 2 C pz 162 -0.454099 6 C pz
42 0.290698 2 C pz 71 -0.290588 3 C pz
129 0.290303 5 C pz 158 -0.291089 6 C pz
73 -0.202938 3 C px 44 0.199892 2 C px
Vector 33 Occ=0.000000D+00 E=-4.482605D-03
MO Center= -1.1D+00, -4.5D-02, 5.5D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.431554 1 C s 244 -1.122868 9 H s
254 -0.831224 10 H s 284 -0.826561 13 H s
209 0.701703 8 Na s 102 -0.672604 4 C px
45 0.629060 2 C py 161 -0.626638 6 C py
226 0.606110 8 Na px 15 -0.601052 1 C px
Vector 34 Occ=0.000000D+00 E= 1.246347D-03
MO Center= 1.2D+00, 6.0D-02, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.480702 8 Na pz 104 -0.407157 4 C pz
17 -0.381871 1 C pz 100 -0.303693 4 C pz
133 0.261281 5 C pz 75 0.258270 3 C pz
13 -0.239002 1 C pz 226 0.209269 8 Na px
46 0.186661 2 C pz 96 -0.185616 4 C pz
Vector 35 Occ=0.000000D+00 E= 3.429743D-03
MO Center= 2.1D+00, 8.8D-02, -8.1D-01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -0.885533 13 H s 227 0.877540 8 Na py
254 0.878192 10 H s 44 0.732806 2 C px
72 -0.728139 3 C s 130 0.714412 5 C s
264 0.691269 11 H s 274 -0.686076 12 H s
160 -0.679464 6 C px 16 0.496642 1 C py
Vector 36 Occ=0.000000D+00 E= 1.095538D-02
MO Center= 1.5D+00, 7.4D-02, -5.6D-01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.884971 8 Na pz 17 0.509952 1 C pz
226 0.389134 8 Na px 104 0.312837 4 C pz
224 -0.290762 8 Na pz 46 -0.276642 2 C pz
162 -0.275573 6 C pz 100 0.253238 4 C pz
15 0.232117 1 C px 13 0.224317 1 C pz
Vector 37 Occ=0.000000D+00 E= 1.456847D-02
MO Center= 7.0D+00, 3.7D-01, -3.0D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.403339 1 C s 209 1.264376 8 Na s
225 -1.258559 8 Na s 226 -0.983517 8 Na px
102 -0.943202 4 C px 101 0.873670 4 C s
254 -0.760379 10 H s 284 -0.755303 13 H s
161 -0.644416 6 C py 45 0.626002 2 C py
Vector 38 Occ=0.000000D+00 E= 1.993446D-02
MO Center= -1.1D+00, -5.5D-02, 5.9D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 3.773198 9 H s 101 3.607897 4 C s
43 -2.766220 2 C s 159 -2.771311 6 C s
15 2.672066 1 C px 132 -1.385181 5 C py
74 1.373617 3 C py 17 -1.169032 1 C pz
14 -1.149493 1 C s 254 0.980802 10 H s
Vector 39 Occ=0.000000D+00 E= 2.500829D-02
MO Center= -2.1D-01, -1.4D-02, 1.8D-01, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.737281 10 H s 284 -3.738242 13 H s
44 3.033659 2 C px 160 -2.867383 6 C px
16 2.749579 1 C py 72 -2.604500 3 C s
130 2.611419 5 C s 161 -1.724229 6 C py
45 -1.429107 2 C py 159 1.299603 6 C s
Vector 40 Occ=0.000000D+00 E= 3.253890D-02
MO Center= 3.2D+00, 2.0D-01, -1.3D+00, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.170038 6 C s 43 3.121442 2 C s
131 -2.142090 5 C px 73 2.053813 3 C px
264 -1.836585 11 H s 274 1.781999 12 H s
223 -1.587136 8 Na py 103 -1.577690 4 C py
227 1.584145 8 Na py 44 1.282539 2 C px
Vector 41 Occ=0.000000D+00 E= 3.496295D-02
MO Center= 3.2D+00, 1.6D-01, -1.3D+00, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 1.622868 8 Na pz 228 -1.376146 8 Na pz
222 0.721545 8 Na px 226 -0.621490 8 Na px
17 0.224980 1 C pz 162 -0.197975 6 C pz
46 -0.185320 2 C pz
Vector 42 Occ=0.000000D+00 E= 3.668322D-02
MO Center= 7.5D-01, -1.1D-03, -2.2D-01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.838696 4 C s 14 6.950634 1 C s
15 3.811589 1 C px 274 -3.252750 12 H s
264 -3.207930 11 H s 244 2.697651 9 H s
102 -2.574794 4 C px 43 -2.489189 2 C s
159 -2.384525 6 C s 254 -2.296875 10 H s
Vector 43 Occ=0.000000D+00 E= 3.998903D-02
MO Center= 1.3D+00, 6.8D-02, -4.9D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.684060 4 C s 244 4.139378 9 H s
15 3.753649 1 C px 159 -2.585247 6 C s
43 -2.531666 2 C s 14 2.278710 1 C s
264 -2.107910 11 H s 274 -2.084181 12 H s
222 -1.964357 8 Na px 74 1.786793 3 C py
Vector 44 Occ=0.000000D+00 E= 5.501094D-02
MO Center= 6.0D-01, 3.3D-02, -1.8D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.330791 2 C s 159 -9.316806 6 C s
264 -6.833014 11 H s 274 6.824800 12 H s
131 -6.440581 5 C px 73 6.044282 3 C px
103 -5.536662 4 C py 254 4.236979 10 H s
284 -4.216074 13 H s 74 4.045147 3 C py
Vector 45 Occ=0.000000D+00 E= 5.900908D-02
MO Center= -7.0D-01, -4.5D-02, 4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.790594 1 C s 72 -6.889827 3 C s
130 -6.843391 5 C s 102 -5.799475 4 C px
101 5.315839 4 C s 15 5.081870 1 C px
244 5.079159 9 H s 161 -4.809154 6 C py
45 4.693797 2 C py 284 -4.429386 13 H s
Vector 46 Occ=0.000000D+00 E= 6.335155D-02
MO Center= -1.1D+00, -5.4D-02, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.543267 1 C pz 75 0.340691 3 C pz
133 0.338388 5 C pz 15 0.291711 1 C px
228 -0.243356 8 Na pz 104 -0.219440 4 C pz
42 -0.184102 2 C pz 158 -0.183705 6 C pz
73 0.175933 3 C px 131 0.173490 5 C px
Vector 47 Occ=0.000000D+00 E= 7.305309D-02
MO Center= 1.6D+00, 8.2D-02, -6.3D-01, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -4.241220 11 H s 274 -4.247616 12 H s
254 3.952467 10 H s 284 3.957356 13 H s
74 2.365072 3 C py 132 -2.306331 5 C py
244 -2.297788 9 H s 161 2.136027 6 C py
43 -2.097388 2 C s 45 -2.084186 2 C py
Vector 48 Occ=0.000000D+00 E= 8.517638D-02
MO Center= -7.3D-01, -4.1D-02, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.730855 3 C pz 133 -0.728130 5 C pz
162 -0.592561 6 C pz 46 0.586195 2 C pz
73 0.308601 3 C px 131 -0.304578 5 C px
44 0.247613 2 C px 160 -0.247378 6 C px
71 -0.205461 3 C pz 129 0.205530 5 C pz
Vector 49 Occ=0.000000D+00 E= 9.498260D-02
MO Center= 2.9D+00, 1.4D-01, -1.2D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.570727 1 C s 101 -4.891842 4 C s
130 -3.733744 5 C s 72 -3.648220 3 C s
209 -3.435021 8 Na s 159 2.786280 6 C s
43 2.652867 2 C s 102 2.621849 4 C px
244 2.455474 9 H s 264 2.403522 11 H s
Vector 50 Occ=0.000000D+00 E= 9.951299D-02
MO Center= 1.1D+00, 6.3D-02, -4.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 1.556733 8 Na pz 75 -1.251379 3 C pz
162 1.132276 6 C pz 43 1.117166 2 C s
131 -1.026808 5 C px 159 -0.949639 6 C s
44 0.845253 2 C px 46 0.816615 2 C pz
221 -0.736994 8 Na pz 228 -0.733177 8 Na pz
Vector 51 Occ=0.000000D+00 E= 9.979024D-02
MO Center= 3.1D+00, 2.0D-01, -1.3D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.983617 2 C s 159 -6.585105 6 C s
73 4.420223 3 C px 131 -4.138929 5 C px
130 4.019425 5 C s 72 -3.891786 3 C s
160 -2.454659 6 C px 44 2.429917 2 C px
223 -2.407316 8 Na py 103 -2.380150 4 C py
Vector 52 Occ=0.000000D+00 E= 1.054877D-01
MO Center= 1.9D+00, 9.9D-02, -7.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 1.540207 8 Na pz 221 -1.296768 8 Na pz
104 -0.924451 4 C pz 75 0.845462 3 C pz
133 0.814526 5 C pz 17 -0.791156 1 C pz
228 -0.761002 8 Na pz 222 0.714752 8 Na px
219 -0.540931 8 Na px 14 -0.489210 1 C s
Vector 53 Occ=0.000000D+00 E= 1.096443D-01
MO Center= 1.2D+00, 3.2D-02, -4.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.925137 1 C s 101 11.918588 4 C s
102 -8.878262 4 C px 72 -7.544792 3 C s
130 -7.450546 5 C s 161 -5.275583 6 C py
45 5.246311 2 C py 159 -4.971385 6 C s
43 -4.845043 2 C s 209 4.281863 8 Na s
Vector 54 Occ=0.000000D+00 E= 1.198041D-01
MO Center= -1.5D+00, -5.2D-02, 7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.368260 6 C s 43 13.642028 2 C s
72 -11.606792 3 C s 130 11.403416 5 C s
160 -10.248456 6 C px 44 10.155116 2 C px
103 -9.347481 4 C py 131 -9.039936 5 C px
73 8.954036 3 C px 284 -4.683670 13 H s
Vector 55 Occ=0.000000D+00 E= 1.213782D-01
MO Center= -1.3D+00, -9.9D-02, 6.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.527775 4 C s 43 -20.627894 2 C s
159 -19.999379 6 C s 14 11.813538 1 C s
15 10.133402 1 C px 244 9.022192 9 H s
132 -7.743759 5 C py 74 7.259406 3 C py
130 -5.608270 5 C s 73 -5.525264 3 C px
Vector 56 Occ=0.000000D+00 E= 1.307623D-01
MO Center= -9.6D-01, -4.4D-02, 5.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.480281 6 C s 43 11.208414 2 C s
16 -7.425867 1 C py 254 -5.315316 10 H s
284 5.295407 13 H s 130 -5.149284 5 C s
44 -4.874772 2 C px 72 4.837285 3 C s
264 -4.677426 11 H s 160 4.586045 6 C px
Vector 57 Occ=0.000000D+00 E= 1.308928D-01
MO Center= -1.4D+00, -5.4D-02, 7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.210930 1 C s 15 10.879216 1 C px
72 -9.215387 3 C s 101 9.090094 4 C s
130 -9.032114 5 C s 244 7.793327 9 H s
43 -7.626914 2 C s 159 -7.562769 6 C s
102 -6.687259 4 C px 17 -4.780126 1 C pz
Vector 58 Occ=0.000000D+00 E= 1.344422D-01
MO Center= -6.0D-01, -2.6D-02, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -2.085406 3 C pz 133 2.023531 5 C pz
46 2.007461 2 C pz 162 -1.967235 6 C pz
44 1.259458 2 C px 160 -1.211584 6 C px
131 0.807663 5 C px 73 -0.742227 3 C px
42 -0.340671 2 C pz 158 0.341576 6 C pz
Vector 59 Occ=0.000000D+00 E= 1.356449D-01
MO Center= -1.1D+00, -5.3D-02, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.445770 2 C s 159 -7.369083 6 C s
44 6.088564 2 C px 160 -5.666400 6 C px
254 4.602518 10 H s 284 -4.583425 13 H s
161 -4.369733 6 C py 45 -3.829670 2 C py
132 -3.270857 5 C py 130 3.161268 5 C s
Vector 60 Occ=0.000000D+00 E= 1.374013D-01
MO Center= -1.2D+00, -7.1D-02, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.143765 1 C pz 162 -3.485094 6 C pz
46 -3.441860 2 C pz 104 -2.612866 4 C pz
133 2.548115 5 C pz 75 2.530749 3 C pz
15 1.741277 1 C px 44 -1.521274 2 C px
160 -1.508384 6 C px 102 -1.067031 4 C px
Vector 61 Occ=0.000000D+00 E= 1.386413D-01
MO Center= 3.3D-01, 6.2D-03, -5.8D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.110000 1 C s 101 22.257406 4 C s
72 -15.270126 3 C s 130 -15.148272 5 C s
15 12.375506 1 C px 102 -9.796397 4 C px
45 9.352187 2 C py 161 -9.329661 6 C py
159 -8.298333 6 C s 43 -8.076580 2 C s
Vector 62 Occ=0.000000D+00 E= 1.492416D-01
MO Center= 6.4D-01, 4.9D-02, -1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.884546 2 C s 159 -37.725711 6 C s
131 -19.972410 5 C px 73 19.551169 3 C px
103 -17.250154 4 C py 264 -11.212162 11 H s
274 11.167063 12 H s 130 10.751907 5 C s
44 10.643086 2 C px 72 -10.494989 3 C s
Vector 63 Occ=0.000000D+00 E= 1.493425D-01
MO Center= 4.6D-01, 2.6D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.441933 4 C pz 75 -3.667440 3 C pz
133 -2.869395 5 C pz 102 2.366600 4 C px
131 -2.250492 5 C px 43 1.772390 2 C s
159 -1.729646 6 C s 162 0.908089 6 C pz
191 -0.822877 7 O pz 44 0.726046 2 C px
Vector 64 Occ=0.000000D+00 E= 1.532261D-01
MO Center= 4.9D-01, -4.8D-03, -1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.088048 1 C s 72 -12.277299 3 C s
130 -12.117426 5 C s 101 8.052686 4 C s
159 -5.605601 6 C s 43 -5.016933 2 C s
45 4.840307 2 C py 160 4.578420 6 C px
274 4.551856 12 H s 161 -4.505884 6 C py
Vector 65 Occ=0.000000D+00 E= 1.737667D-01
MO Center= -1.0D+00, -4.2D-02, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.019504 4 C s 161 9.432168 6 C py
45 -9.380563 2 C py 254 8.267185 10 H s
284 8.247159 13 H s 132 -7.743839 5 C py
43 -7.518109 2 C s 159 -7.413815 6 C s
74 7.334671 3 C py 244 -7.165051 9 H s
Vector 66 Occ=0.000000D+00 E= 1.762870D-01
MO Center= -6.9D-01, -4.4D-02, 3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.641183 1 C py 74 8.751645 3 C py
132 8.276757 5 C py 44 7.920928 2 C px
103 -7.546248 4 C py 160 -7.476386 6 C px
274 6.567563 12 H s 264 -6.522474 11 H s
72 -5.944540 3 C s 130 5.950923 5 C s
Vector 67 Occ=0.000000D+00 E= 1.877101D-01
MO Center= -6.2D-01, -3.3D-02, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.383244 4 C s 43 -23.422752 2 C s
159 -23.367403 6 C s 14 -17.793105 1 C s
160 -15.047038 6 C px 44 -14.820664 2 C px
73 -13.999249 3 C px 131 -13.122012 5 C px
132 -8.340493 5 C py 15 7.610434 1 C px
Vector 68 Occ=0.000000D+00 E= 2.043672D-01
MO Center= -8.9D-01, -4.5D-02, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 4.884893 3 C pz 104 -4.867739 4 C pz
133 4.867913 5 C pz 46 -4.752597 2 C pz
162 -4.755084 6 C pz 17 4.718491 1 C pz
44 -2.149714 2 C px 160 -2.155867 6 C px
102 -2.141815 4 C px 131 2.110419 5 C px
Vector 69 Occ=0.000000D+00 E= 2.057843D-01
MO Center= -8.8D-01, -4.7D-02, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.257040 2 C s 159 -76.363182 6 C s
103 -29.758516 4 C py 73 22.560029 3 C px
131 -22.423459 5 C px 16 -12.950000 1 C py
130 10.120211 5 C s 72 -9.890587 3 C s
133 9.911425 5 C pz 75 -9.829307 3 C pz
Vector 70 Occ=0.000000D+00 E= 2.064513D-01
MO Center= 6.7D-02, 5.7D-03, 5.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 73.293217 1 C s 72 -35.031206 3 C s
130 -34.752551 5 C s 45 14.251011 2 C py
161 -13.090532 6 C py 160 12.284086 6 C px
15 11.394381 1 C px 44 11.041603 2 C px
73 10.102299 3 C px 131 9.499853 5 C px
Vector 71 Occ=0.000000D+00 E= 2.182852D-01
MO Center= 3.0D+00, 1.5D-01, -1.2D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 1.567325 8 Na dyz 75 -0.984930 3 C pz
133 0.978005 5 C pz 46 0.892415 2 C pz
162 -0.896328 6 C pz 236 0.685509 8 Na dxy
131 0.601070 5 C px 73 -0.569393 3 C px
43 -0.340787 2 C s 44 0.264955 2 C px
Vector 72 Occ=0.000000D+00 E= 2.258450D-01
MO Center= -2.4D-01, -1.1D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.896439 1 C s 101 43.201443 4 C s
43 -27.656547 2 C s 159 -27.509845 6 C s
130 -23.779500 5 C s 72 -23.285432 3 C s
102 -17.179439 4 C px 15 10.648854 1 C px
104 7.538875 4 C pz 161 -5.854871 6 C py
Vector 73 Occ=0.000000D+00 E= 2.353807D-01
MO Center= -6.6D-01, -4.4D-02, 3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 74.530902 3 C s 130 -74.440721 5 C s
16 -62.172751 1 C py 160 52.310198 6 C px
44 -49.633167 2 C px 73 -35.767793 3 C px
131 34.608552 5 C px 45 -26.964950 2 C py
46 22.430253 2 C pz 162 -22.287355 6 C pz
Vector 74 Occ=0.000000D+00 E= 2.421512D-01
MO Center= -1.7D-01, -7.1D-03, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 62.131055 4 C s 14 55.369843 1 C s
43 -30.658525 2 C s 159 -30.563718 6 C s
102 -24.499774 4 C px 130 -19.755524 5 C s
72 -19.222056 3 C s 74 11.620062 3 C py
132 -11.177377 5 C py 104 10.730220 4 C pz
Vector 75 Occ=0.000000D+00 E= 2.619532D-01
MO Center= 2.4D+00, 1.2D-01, -9.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.416491 4 C pz 133 -1.578331 5 C pz
75 -1.504978 3 C pz 102 1.232143 4 C px
191 -1.153407 7 O pz 237 1.004438 8 Na dxz
14 0.695982 1 C s 235 0.538451 8 Na dxx
240 -0.526315 8 Na dzz 73 -0.508932 3 C px
Vector 76 Occ=0.000000D+00 E= 2.685245D-01
MO Center= 1.7D+00, 8.5D-02, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.540434 1 C s 72 -13.265037 3 C s
130 -12.864691 5 C s 102 -12.623672 4 C px
73 11.533152 3 C px 131 11.487773 5 C px
15 9.106670 1 C px 101 -7.052037 4 C s
45 6.813451 2 C py 161 -6.337746 6 C py
Vector 77 Occ=0.000000D+00 E= 2.808146D-01
MO Center= -6.4D-01, -2.8D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.313933 2 C s 159 -35.831888 6 C s
16 -29.836285 1 C py 130 -21.502039 5 C s
72 21.058290 3 C s 160 17.817261 6 C px
44 -16.638217 2 C px 74 9.160816 3 C py
132 9.010775 5 C py 45 -8.819521 2 C py
Vector 78 Occ=0.000000D+00 E= 2.823540D-01
MO Center= -8.2D-01, -3.5D-02, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.350178 1 C s 101 -31.951112 4 C s
72 -20.657422 3 C s 130 -19.822051 5 C s
159 17.856831 6 C s 43 17.142807 2 C s
45 14.692456 2 C py 73 14.212957 3 C px
160 13.775545 6 C px 44 12.952462 2 C px
Vector 79 Occ=0.000000D+00 E= 2.955810D-01
MO Center= 9.3D-02, 1.4D-02, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 60.290341 4 C s 159 -29.818068 6 C s
43 -29.637169 2 C s 15 14.171987 1 C px
14 13.557028 1 C s 132 -12.572258 5 C py
74 11.917326 3 C py 73 -9.485347 3 C px
44 -9.391126 2 C px 160 -8.783574 6 C px
Vector 80 Occ=0.000000D+00 E= 3.032035D-01
MO Center= -8.2D-01, -2.1D-02, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -10.943250 6 C py 45 10.688344 2 C py
14 9.531636 1 C s 130 -9.479866 5 C s
132 8.983137 5 C py 74 -8.831257 3 C py
72 -8.594482 3 C s 254 -7.786242 10 H s
284 -7.632989 13 H s 264 7.186328 11 H s
Vector 81 Occ=0.000000D+00 E= 3.071141D-01
MO Center= -1.7D+00, -1.0D-01, 8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.699933 2 C s 159 -35.573606 6 C s
72 -25.738036 3 C s 130 25.578738 5 C s
44 24.636578 2 C px 160 -23.861694 6 C px
73 22.594239 3 C px 103 -22.429841 4 C py
131 -22.498716 5 C px 16 16.723649 1 C py
Vector 82 Occ=0.000000D+00 E= 3.171465D-01
MO Center= 2.5D+00, 1.1D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.406192 4 C s 14 -24.664738 1 C s
130 16.749115 5 C s 159 -16.753555 6 C s
43 -15.597845 2 C s 131 -14.685111 5 C px
160 -14.195642 6 C px 132 -11.039111 5 C py
73 -10.244803 3 C px 161 7.908996 6 C py
Vector 83 Occ=0.000000D+00 E= 3.183295D-01
MO Center= 1.8D+00, 1.0D-01, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.282765 3 C s 130 -40.061060 5 C s
16 -32.982452 1 C py 44 -28.291413 2 C px
160 27.293333 6 C px 73 -22.229083 3 C px
131 17.796169 5 C px 45 -16.749925 2 C py
46 12.820330 2 C pz 161 -12.000600 6 C py
Vector 84 Occ=0.000000D+00 E= 3.307842D-01
MO Center= 2.2D+00, 1.1D-01, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.156277 7 O pz 221 -1.839346 8 Na pz
237 1.696463 8 Na dxz 189 1.397496 7 O px
240 -0.927732 8 Na dzz 235 0.918125 8 Na dxx
224 0.894823 8 Na pz 219 -0.807223 8 Na px
133 -0.778228 5 C pz 46 0.743420 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.425804D-01
MO Center= 1.3D+00, 5.7D-02, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -33.184779 5 C s 72 32.419652 3 C s
43 -25.552405 2 C s 159 25.265124 6 C s
73 -23.203936 3 C px 131 23.207264 5 C px
160 22.146559 6 C px 44 -21.055902 2 C px
16 -19.575956 1 C py 103 16.531177 4 C py
Vector 86 Occ=0.000000D+00 E= 3.459588D-01
MO Center= -5.0D-01, -1.9D-02, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 71.045069 1 C s 72 -31.031664 3 C s
130 -30.443232 5 C s 101 24.103655 4 C s
15 22.845385 1 C px 45 15.258322 2 C py
161 -14.694274 6 C py 73 14.531501 3 C px
131 14.337808 5 C px 102 -11.950836 4 C px
Vector 87 Occ=0.000000D+00 E= 3.593641D-01
MO Center= -5.9D-01, -2.9D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.551364 2 C s 159 -31.520421 6 C s
131 -23.310643 5 C px 103 -22.403215 4 C py
73 22.274561 3 C px 72 -18.805060 3 C s
130 18.862646 5 C s 44 15.712798 2 C px
160 -15.218457 6 C px 16 13.109265 1 C py
Vector 88 Occ=0.000000D+00 E= 3.647820D-01
MO Center= 1.2D+00, 6.2D-02, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.095951 4 C s 14 9.214915 1 C s
188 -5.998430 7 O s 189 5.660119 7 O px
159 -5.409393 6 C s 43 -5.246563 2 C s
15 -4.707927 1 C px 244 -3.995718 9 H s
102 -3.614088 4 C px 126 -3.120877 5 C s
Vector 89 Occ=0.000000D+00 E= 3.876141D-01
MO Center= -3.9D-01, -7.3D-03, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -12.434931 2 C py 161 -11.865664 6 C py
43 11.537992 2 C s 159 -11.383350 6 C s
72 10.297187 3 C s 130 -10.088298 5 C s
16 -8.596781 1 C py 254 5.043906 10 H s
284 -4.847382 13 H s 103 -4.544913 4 C py
Vector 90 Occ=0.000000D+00 E= 3.939511D-01
MO Center= 8.8D-01, 2.7D-02, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.386060 1 C s 101 25.186123 4 C s
130 -9.784033 5 C s 159 -9.458067 6 C s
72 -9.141202 3 C s 43 -8.996048 2 C s
161 -8.962128 6 C py 45 8.069516 2 C py
102 -5.919339 4 C px 15 5.750044 1 C px
Vector 91 Occ=0.000000D+00 E= 4.017183D-01
MO Center= -7.8D-01, -3.7D-02, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.217259 4 C s 14 14.687931 1 C s
43 -11.564211 2 C s 159 -11.419933 6 C s
15 6.286128 1 C px 72 -6.205075 3 C s
130 -6.108727 5 C s 102 -5.774076 4 C px
10 5.567790 1 C s 39 5.104621 2 C s
Vector 92 Occ=0.000000D+00 E= 4.236282D-01
MO Center= 2.5D-01, 1.3D-02, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.689826 1 C s 101 18.879361 4 C s
102 -13.306340 4 C px 72 -10.040970 3 C s
130 -9.822266 5 C s 15 8.769574 1 C px
159 -8.353689 6 C s 43 -8.291979 2 C s
161 -7.221606 6 C py 45 7.036301 2 C py
Vector 93 Occ=0.000000D+00 E= 4.328764D-01
MO Center= 2.6D+00, 1.3D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.260651 8 Na pz 218 1.172589 8 Na pz
224 0.933771 8 Na pz 219 -0.565501 8 Na px
216 0.516436 8 Na px 222 0.407935 8 Na px
228 -0.408114 8 Na pz 215 -0.286821 8 Na pz
75 0.219899 3 C pz 17 0.212990 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.387133D-01
MO Center= -3.7D-01, -2.3D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.806216 2 C s 159 -14.721890 6 C s
131 -7.726478 5 C px 73 7.617496 3 C px
130 6.370828 5 C s 72 -6.329783 3 C s
160 -5.179960 6 C px 44 5.097875 2 C px
126 4.946714 5 C s 68 -4.907905 3 C s
Vector 95 Occ=0.000000D+00 E= 4.567536D-01
MO Center= 7.1D-01, 4.0D-02, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.643896 4 C s 43 -15.487662 2 C s
159 -15.368870 6 C s 102 -13.789661 4 C px
14 11.922246 1 C s 130 -6.229999 5 C s
104 6.049768 4 C pz 72 -5.782438 3 C s
15 5.187590 1 C px 208 -4.391291 8 Na s
Vector 96 Occ=0.000000D+00 E= 4.679471D-01
MO Center= 1.9D+00, 8.9D-02, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.249972 3 C s 130 -30.168301 5 C s
16 -21.104978 1 C py 160 19.485771 6 C px
44 -18.372803 2 C px 73 -17.569387 3 C px
131 16.850732 5 C px 45 -10.991679 2 C py
159 9.413046 6 C s 43 -9.177020 2 C s
Vector 97 Occ=0.000000D+00 E= 4.793712D-01
MO Center= -8.5D-01, -3.8D-02, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.852922 1 C s 101 11.556225 4 C s
97 7.642945 4 C s 72 -7.487242 3 C s
130 -7.367740 5 C s 188 -7.108192 7 O s
10 -6.865049 1 C s 159 -4.850109 6 C s
43 -4.815005 2 C s 189 4.151425 7 O px
Vector 98 Occ=0.000000D+00 E= 4.923683D-01
MO Center= -4.2D-01, -2.0D-02, 2.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.191841 4 C pz 191 -1.154406 7 O pz
102 0.953649 4 C px 75 -0.806891 3 C pz
133 -0.788185 5 C pz 218 0.553308 8 Na pz
189 -0.483060 7 O px 173 -0.372785 6 C dyz
131 -0.367167 5 C px 57 0.364165 2 C dyz
Vector 99 Occ=0.000000D+00 E= 5.001014D-01
MO Center= -1.4D+00, -7.6D-02, 7.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.146868 2 C s 159 -10.102284 6 C s
130 5.430861 5 C s 72 -5.377430 3 C s
39 -5.125859 2 C s 155 5.138409 6 C s
132 -4.542489 5 C py 68 4.394661 3 C s
126 -4.403879 5 C s 74 -4.281281 3 C py
center of mass
--------------
x = 0.59988162 y = 0.03032674 z = -0.09664512
moments of inertia (a.u.)
------------------
617.551575577768 -62.612942587076 686.559151190785
-62.612942587076 1866.454908841628 35.933432524966
686.559151190785 35.933432524966 1881.184762113572
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -30.000000 -30.000000 60.000000
1 1 0 0 3.984369 -10.701629 -10.701629 25.387627
1 0 1 0 0.194544 -0.545025 -0.545025 1.284593
1 0 0 1 -1.751949 -0.304181 -0.304181 -1.143586
2 2 0 0 -2.751182 -408.501351 -408.501351 814.251521
2 1 1 0 1.471790 -14.870789 -14.870789 31.213367
2 1 0 1 -14.578028 169.171423 169.171423 -352.920874
2 0 2 0 -32.205840 -111.358125 -111.358125 190.510410
2 0 1 1 -0.752798 8.917105 8.917105 -18.587008
2 0 0 2 -31.414331 -93.080390 -93.080390 154.746450
Task times cpu: 659.4s wall: 995.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C6H5Na1O1-52238.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 30 is plotted
max element 0.32883666402767431
Task times cpu: 1.8s wall: 2.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C6H5Na1O1-52238.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 31 is plotted
max element 0.10533849101814384
Task times cpu: 1.9s wall: 3.1s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.86e+04 1.87e+04 2.11e+08 1.04e+06 9.80e+06 0 0 2.94e+06
number of processes/call 1.00e+00 1.12e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 7.81e+11 7.96e+09 4.92e+10 0.00e+00 0.00e+00 2.35e+07
bytes remote: 9.41e+08 3.40e+08 1.21e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 24220800 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 26 55
current total bytes 0 0
maximum total bytes 135784 34690456
maximum total K-bytes 136 34691
maximum total M-bytes 1 35
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 65440.4s wall: 69506.0s
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.