Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=36376
bylaska@archive.emsl.pnl.gov:chemdb2/85/33/dft-b3lyp-C6H6O2-65127.out-2016-12-1-22:38:31
argument 1 = /home/bylaska/SNWC/tntjob_65127/dft-C6H6O2-66057-2016-11-1-17:14:20.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_65127
title "swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993 "
#vtag= osmiles:C1=CC(=CC=C1O)O:osmiles
echo
start dft-b3lyp-C6H6O2-65127
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O 0.96383 -0.12115 0.17041
C 2.31834 -0.05750 0.02846
C 2.98212 1.16414 -0.05520
C 4.36994 1.18333 -0.21441
C 5.06857 -0.02014 -0.28702
C 4.40480 -1.23822 -0.19202
C 3.01955 -1.25775 -0.03355
O 6.42117 -0.04581 -0.45688
H 0.60638 0.78127 0.14847
H 2.44038 2.10271 0.00160
H 4.88504 2.13655 -0.27821
H 4.96204 -2.16890 -0.24573
H 2.49008 -2.20302 0.03672
H 6.73762 0.86489 -0.57154
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O 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 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 1.172000 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-C6H6O2-65127.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
29
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C6H6O2-65127.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 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 = Tue Nov 1 10:14:27 2016
compiled = Wed_Oct_05_12:42:21_2016
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27794
ga revision = 10592
input = /home/bylaska/SNWC/tntjob_65127/dft-C6H6O2-66057-2016-11-1-17:14:20.nw
prefix = dft-b3lyp-C6H6O2-65127.
data base = /home/bylaska/SNWC/tntjob_65127/dft-b3lyp-C6H6O2-65127.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 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_65127
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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 O 8.0000 -2.72895379 -0.10082207 0.30356328
2 C 6.0000 -1.37444379 -0.03717207 0.16161328
3 C 6.0000 -0.71066379 1.18446793 0.07795328
4 C 6.0000 0.67715621 1.20365793 -0.08125672
5 C 6.0000 1.37578621 0.00018793 -0.15386672
6 C 6.0000 0.71201621 -1.21789207 -0.05886672
7 C 6.0000 -0.67323379 -1.23742207 0.09960328
8 O 8.0000 2.72838621 -0.02548207 -0.32372672
9 H 1.0000 -3.08640379 0.80159793 0.28162328
10 H 1.0000 -1.25240379 2.12303793 0.13475328
11 H 1.0000 1.19225621 2.15687793 -0.14505672
12 H 1.0000 1.26925621 -2.14857207 -0.11257672
13 H 1.0000 -1.20270379 -2.18269207 0.16987328
14 H 1.0000 3.04483621 0.88521793 -0.43838672
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 345.3764476208
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 1.36341
2 Stretch 1 9 0.97088
3 Stretch 2 3 1.39284
4 Stretch 2 7 1.39145
5 Stretch 3 4 1.39705
6 Stretch 3 10 1.08518
7 Stretch 4 5 1.39345
8 Stretch 4 11 1.08537
9 Stretch 5 6 1.39044
10 Stretch 5 8 1.36347
11 Stretch 6 7 1.39442
12 Stretch 6 12 1.08608
13 Stretch 7 13 1.08573
14 Stretch 8 14 0.97091
15 Bend 1 2 3 121.37604
16 Bend 1 2 7 117.71154
17 Bend 2 1 9 108.66417
18 Bend 2 3 4 119.49240
19 Bend 2 3 10 121.16699
20 Bend 2 7 6 119.57811
21 Bend 2 7 13 120.15609
22 Bend 3 2 7 120.91227
23 Bend 3 4 5 119.48061
24 Bend 3 4 11 119.35442
25 Bend 4 3 10 119.34060
26 Bend 4 5 6 120.91046
27 Bend 4 5 8 121.34060
28 Bend 5 4 11 121.16493
29 Bend 5 6 7 119.62191
30 Bend 5 6 12 120.15764
31 Bend 5 8 14 108.68636
32 Bend 6 5 8 117.74868
33 Bend 6 7 13 120.26525
34 Bend 7 6 12 120.21982
35 Torsion 1 2 3 4 -179.32922
36 Torsion 1 2 3 10 0.70222
37 Torsion 1 2 7 6 179.35518
38 Torsion 1 2 7 13 -0.37743
39 Torsion 2 3 4 5 -0.00098
40 Torsion 2 3 4 11 -179.93060
41 Torsion 2 7 6 5 -0.04145
42 Torsion 2 7 6 12 -179.75233
43 Torsion 3 2 1 9 3.00687
44 Torsion 3 2 7 6 -0.50083
45 Torsion 3 2 7 13 179.76656
46 Torsion 3 4 5 6 -0.54121
47 Torsion 3 4 5 8 179.26844
48 Torsion 4 3 2 7 0.52147
49 Torsion 4 5 6 7 0.56306
50 Torsion 4 5 6 12 -179.72587
51 Torsion 4 5 8 14 -3.91348
52 Torsion 5 4 3 10 179.96816
53 Torsion 5 6 7 13 179.69087
54 Torsion 6 5 4 11 179.38711
55 Torsion 6 5 8 14 175.90198
56 Torsion 7 2 1 9 -176.84844
57 Torsion 7 2 3 10 -179.44708
58 Torsion 7 6 5 8 -179.25323
59 Torsion 8 5 4 11 -0.80325
60 Torsion 8 5 6 12 0.45783
61 Torsion 10 3 4 11 0.03853
62 Torsion 12 6 7 13 -0.02002
XYZ format geometry
-------------------
14
geometry
O -2.72895379 -0.10082207 0.30356328
C -1.37444379 -0.03717207 0.16161328
C -0.71066379 1.18446793 0.07795328
C 0.67715621 1.20365793 -0.08125672
C 1.37578621 0.00018793 -0.15386672
C 0.71201621 -1.21789207 -0.05886672
C -0.67323379 -1.23742207 0.09960328
O 2.72838621 -0.02548207 -0.32372672
H -3.08640379 0.80159793 0.28162328
H -1.25240379 2.12303793 0.13475328
H 1.19225621 2.15687793 -0.14505672
H 1.26925621 -2.14857207 -0.11257672
H -1.20270379 -2.18269207 0.16987328
H 3.04483621 0.88521793 -0.43838672
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.57648 | 1.36341
3 C | 2 C | 2.63209 | 1.39284
4 C | 3 C | 2.64005 | 1.39705
5 C | 4 C | 2.63323 | 1.39345
6 C | 5 C | 2.62756 | 1.39044
7 C | 2 C | 2.62946 | 1.39145
7 C | 6 C | 2.63507 | 1.39442
8 O | 5 C | 2.57658 | 1.36347
9 H | 1 O | 1.83470 | 0.97088
10 H | 3 C | 2.05070 | 1.08518
11 H | 4 C | 2.05105 | 1.08537
12 H | 6 C | 2.05239 | 1.08608
13 H | 7 C | 2.05173 | 1.08573
14 H | 8 O | 1.83475 | 0.97091
------------------------------------------------------------------------------
number of included internuclear distances: 14
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 9 H | 108.66
1 O | 2 C | 3 C | 121.38
1 O | 2 C | 7 C | 117.71
3 C | 2 C | 7 C | 120.91
2 C | 3 C | 4 C | 119.49
2 C | 3 C | 10 H | 121.17
4 C | 3 C | 10 H | 119.34
3 C | 4 C | 5 C | 119.48
3 C | 4 C | 11 H | 119.35
5 C | 4 C | 11 H | 121.16
4 C | 5 C | 6 C | 120.91
4 C | 5 C | 8 O | 121.34
6 C | 5 C | 8 O | 117.75
5 C | 6 C | 7 C | 119.62
5 C | 6 C | 12 H | 120.16
7 C | 6 C | 12 H | 120.22
2 C | 7 C | 6 C | 119.58
2 C | 7 C | 13 H | 120.16
6 C | 7 C | 13 H | 120.27
5 C | 8 O | 14 H | 108.69
------------------------------------------------------------------------------
number of included internuclear angles: 20
==============================================================================
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
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
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
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
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
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 O 8.0000 -2.72895379 -0.10082207 0.30356328
2 C 6.0000 -1.37444379 -0.03717207 0.16161328
3 C 6.0000 -0.71066379 1.18446793 0.07795328
4 C 6.0000 0.67715621 1.20365793 -0.08125672
5 C 6.0000 1.37578621 0.00018793 -0.15386672
6 C 6.0000 0.71201621 -1.21789207 -0.05886672
7 C 6.0000 -0.67323379 -1.23742207 0.09960328
8 O 8.0000 2.72838621 -0.02548207 -0.32372672
9 H 1.0000 -3.08640379 0.80159793 0.28162328
10 H 1.0000 -1.25240379 2.12303793 0.13475328
11 H 1.0000 1.19225621 2.15687793 -0.14505672
12 H 1.0000 1.26925621 -2.14857207 -0.11257672
13 H 1.0000 -1.20270379 -2.18269207 0.16987328
14 H 1.0000 3.04483621 0.88521793 -0.43838672
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 345.3764476208
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.77989E-07
Largest S eigenvalue : 5.46002E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.78D-07 5.46D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -378.56918766
Non-variational initial energy
------------------------------
Total energy = -383.729359
1-e energy = -1197.509423
2-e energy = 468.403616
HOMO = -0.235921
LUMO = -0.021939
Time after variat. SCF: 72.7
Time prior to 1st pass: 72.7
Grid integrated density: 57.998359769972
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.5526436407 -7.28D+02 6.51D+01 1.92D+00 167.7
Grid integrated density: 58.000344872565
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -380.6031785012 1.95D+00 6.51D+01 7.11D+00 278.3
d= 0,ls=0.0,diis 3 -382.7842972237 -2.18D+00 4.77D-02 2.86D-01 373.1
d= 0,ls=0.0,diis 4 -382.7984484247 -1.42D-02 5.32D-03 1.84D-01 467.8
d= 0,ls=0.0,diis 5 -382.8192259755 -2.08D-02 8.39D-04 1.59D-02 563.4
Resetting Diis
d= 0,ls=0.0,diis 6 -382.8208415840 -1.62D-03 2.92D-04 2.16D-03 658.9
d= 0,ls=0.0,diis 7 -382.8211190417 -2.77D-04 1.03D-04 2.01D-04 754.4
d= 0,ls=0.0,diis 8 -382.8210709802 4.81D-05 5.40D-05 5.71D-04 850.0
d= 0,ls=0.0,diis 9 -382.8211423198 -7.13D-05 7.74D-06 9.51D-06 945.5
d= 0,ls=0.0,diis 10 -382.8211434554 -1.14D-06 1.95D-06 3.86D-07 1041.0
d= 0,ls=0.0,diis 11 -382.8211435010 -4.57D-08 4.31D-07 5.75D-09 1136.5
Total DFT energy = -382.821143501049
One electron energy = -1204.200791666221
Coulomb energy = 528.043041376094
Exchange-Corr. energy = -52.039840831678
Nuclear repulsion energy = 345.376447620756
Numeric. integr. density = 57.999995308585
Total iterative time = 1063.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.018029D+01
MO Center= 9.7D-02, -1.2D+00, 1.2D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.421375 6 C s 175 -0.376736 7 C s
147 0.337474 6 C s 176 -0.301707 7 C s
Vector 9 Occ=2.000000D+00 E=-1.067835D+00
MO Center= -1.8D-01, 7.5D-02, 3.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.370455 1 O s 209 0.345235 8 O s
10 0.245922 1 O s 213 0.228224 8 O s
Vector 10 Occ=2.000000D+00 E=-1.066739D+00
MO Center= 1.7D-01, 8.1D-02, -3.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.371721 8 O s 6 0.346607 1 O s
213 -0.261227 8 O s 10 0.244555 1 O s
Vector 11 Occ=2.000000D+00 E=-8.569555D-01
MO Center= 7.0D-04, 1.9D-02, 5.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.208823 3 C s 93 0.208733 4 C s
151 0.205198 6 C s 180 0.205012 7 C s
35 0.185368 2 C s 122 0.185462 5 C s
Vector 12 Occ=2.000000D+00 E=-7.619949D-01
MO Center= 1.0D-03, 3.7D-02, 7.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251942 3 C s 93 0.250887 4 C s
151 -0.249065 6 C s 180 -0.248026 7 C s
Vector 13 Occ=2.000000D+00 E=-7.392267D-01
MO Center= -6.8D-04, -3.3D-02, 9.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280126 2 C s 122 -0.280008 5 C s
Vector 14 Occ=2.000000D+00 E=-6.406683D-01
MO Center= -2.4D-03, 2.9D-01, 1.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.218847 3 C s 93 -0.219499 4 C s
151 0.165340 6 C s 180 -0.165890 7 C s
Vector 15 Occ=2.000000D+00 E=-6.237735D-01
MO Center= -2.1D-03, -1.6D-01, -5.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208704 2 C s 122 0.208620 5 C s
188 -0.153452 7 C s 159 -0.152469 6 C s
7 0.150216 1 O px
Vector 16 Occ=2.000000D+00 E=-5.598228D-01
MO Center= -1.4D-03, 3.0D-01, -1.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.179821 6 C s 188 0.180317 7 C s
Vector 17 Occ=2.000000D+00 E=-5.414794D-01
MO Center= 2.7D-03, -2.9D-01, -9.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.186669 1 O px 210 0.180786 8 O px
151 0.176712 6 C s 180 -0.176653 7 C s
43 -0.160527 2 C s 130 0.159756 5 C s
Vector 18 Occ=2.000000D+00 E=-5.026777D-01
MO Center= -3.2D-03, 1.8D-01, 6.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.171042 3 C px 94 -0.171708 4 C px
72 0.156835 3 C s 101 0.157022 4 C s
Vector 19 Occ=2.000000D+00 E=-4.590019D-01
MO Center= -6.1D-03, 5.1D-01, 3.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164160 2 C s 122 -0.164538 5 C s
Vector 20 Occ=2.000000D+00 E=-4.394222D-01
MO Center= -2.7D-03, 3.1D-01, 4.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.147485 7 C py 153 0.146514 6 C py
95 0.144736 4 C py 66 0.140850 3 C py
Vector 21 Occ=2.000000D+00 E=-4.263811D-01
MO Center= 1.3D-02, -2.4D-02, -2.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179931 1 O pz 212 0.180640 8 O pz
38 0.157929 2 C pz 125 0.158035 5 C pz
13 0.153962 1 O pz 216 0.154281 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.154634D-01
MO Center= -2.7D-02, -3.9D-01, 1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.184496 1 O py 211 -0.174831 8 O py
10 -0.166561 1 O s 213 0.161826 8 O s
210 0.150381 8 O px
Vector 23 Occ=2.000000D+00 E=-4.140616D-01
MO Center= 2.8D-02, -1.0D+00, 2.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.255326 6 C px 181 -0.250482 7 C px
148 0.180335 6 C px 177 -0.177139 7 C px
Vector 24 Occ=2.000000D+00 E=-3.996118D-01
MO Center= -7.9D-05, -2.9D-02, -1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244222 1 O pz 212 -0.245260 8 O pz
216 -0.215429 8 O pz 13 0.214295 1 O pz
5 0.166981 1 O pz 208 -0.167745 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.710485D-01
MO Center= -9.1D-03, 2.6D-01, -9.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274859 6 C s 188 0.275984 7 C s
8 0.189891 1 O py 72 -0.189858 3 C s
101 -0.190371 4 C s 211 0.185780 8 O py
65 0.171964 3 C px 94 -0.170991 4 C px
45 0.158198 2 C py 132 0.157660 5 C py
Vector 26 Occ=2.000000D+00 E=-3.532430D-01
MO Center= 1.1D-02, -1.2D-01, 2.1D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.168047 2 C py 124 -0.167725 5 C py
Vector 27 Occ=2.000000D+00 E=-3.178058D-01
MO Center= 1.5D-03, 4.3D-02, -2.5D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.233617 1 O pz 212 0.232784 8 O pz
13 0.213208 1 O pz 216 0.212584 8 O pz
5 0.159955 1 O pz 208 0.159397 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.657219D-01
MO Center= 2.5D-03, -8.8D-02, 9.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.206527 6 C pz 183 -0.206357 7 C pz
67 0.194219 3 C pz 96 0.194013 4 C pz
158 -0.169273 6 C pz 187 -0.169164 7 C pz
71 0.162631 3 C pz 100 0.162720 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.128304D-01
MO Center= -1.0D-04, 8.4D-03, 3.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194284 2 C pz 125 0.193625 5 C pz
9 0.187061 1 O pz 212 -0.185837 8 O pz
13 0.184629 1 O pz 216 -0.183523 8 O pz
42 -0.182348 2 C pz 129 0.181577 5 C pz
Vector 30 Occ=0.000000D+00 E=-2.645322D-02
MO Center= 1.6D-03, 4.9D-02, -7.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.556179 3 C pz 104 -0.530220 4 C pz
162 0.365388 6 C pz 191 -0.363467 7 C pz
100 -0.302996 4 C pz 71 0.301212 3 C pz
158 0.290719 6 C pz 187 -0.288613 7 C pz
67 0.201843 3 C pz 96 -0.202403 4 C pz
Vector 31 Occ=0.000000D+00 E=-1.617242D-02
MO Center= -5.0D-02, 2.2D+00, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.725372 2 C s 130 3.710290 5 C s
246 -1.734575 10 H s 256 -1.728432 11 H s
103 1.267923 4 C py 74 1.260085 3 C py
101 -0.953252 4 C s 72 -0.927915 3 C s
131 -0.697524 5 C px 44 0.684401 2 C px
Vector 32 Occ=0.000000D+00 E=-1.010894D-02
MO Center= -2.6D-02, 1.6D+00, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.816722 5 C s 43 1.789266 2 C s
188 1.382583 7 C s 159 -1.367111 6 C s
246 -1.324779 10 H s 256 1.327724 11 H s
103 -1.036220 4 C py 74 1.029801 3 C py
236 -1.010742 9 H s 286 1.012211 14 H s
Vector 33 Occ=0.000000D+00 E= 6.291719D-03
MO Center= 8.6D-03, 5.0D-02, 9.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.151265 7 C s 159 1.107265 6 C s
130 -1.087035 5 C s 43 -1.007607 2 C s
133 -0.660555 5 C pz 44 -0.549366 2 C px
46 -0.549264 2 C pz 132 0.527606 5 C py
45 0.511632 2 C py 101 -0.479831 4 C s
Vector 34 Occ=0.000000D+00 E= 1.153274D-02
MO Center= 4.2D-02, -3.0D+00, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.207284 2 C s 130 4.198011 5 C s
266 -3.149675 12 H s 276 -3.152689 13 H s
101 -2.702961 4 C s 72 -2.681153 3 C s
190 -2.009482 7 C py 161 -1.956200 6 C py
160 1.711247 6 C px 189 -1.642772 7 C px
Vector 35 Occ=0.000000D+00 E= 1.682779D-02
MO Center= -4.0D-02, 2.1D+00, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.019411 6 C s 188 5.031795 7 C s
72 -4.431502 3 C s 101 -4.415568 4 C s
132 2.977811 5 C py 45 2.942216 2 C py
246 2.665449 10 H s 256 2.654623 11 H s
43 -2.410932 2 C s 130 -2.410064 5 C s
Vector 36 Occ=0.000000D+00 E= 3.774208D-02
MO Center= 1.8D-02, -1.3D+00, 4.2D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -5.376991 12 H s 276 5.378778 13 H s
160 5.213544 6 C px 189 5.122723 7 C px
246 -4.668187 10 H s 256 4.670280 11 H s
45 -3.964672 2 C py 132 3.984040 5 C py
73 -3.395617 3 C px 102 -3.312486 4 C px
Vector 37 Occ=0.000000D+00 E= 5.178807D-02
MO Center= 1.6D-02, 1.4D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.113954 2 C s 130 16.099681 5 C s
159 -14.476828 6 C s 188 -14.532577 7 C s
44 6.867092 2 C px 131 -6.724956 5 C px
132 -4.165971 5 C py 45 -4.040269 2 C py
190 -3.599171 7 C py 161 -3.567171 6 C py
Vector 38 Occ=0.000000D+00 E= 5.828696D-02
MO Center= -1.5D-03, 7.4D-01, 4.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.977387 10 H s 256 -5.982451 11 H s
72 -4.888042 3 C s 101 4.876748 4 C s
74 -4.642477 3 C py 103 4.603304 4 C py
130 3.456745 5 C s 43 -3.400567 2 C s
266 -3.251965 12 H s 276 3.248573 13 H s
Vector 39 Occ=0.000000D+00 E= 6.547851D-02
MO Center= -3.7D-02, 6.7D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.280722 2 C s 130 1.174398 5 C s
159 -1.095498 6 C s 188 -1.032801 7 C s
132 -0.431874 5 C py 131 -0.425074 5 C px
104 -0.418412 4 C pz 45 -0.401218 2 C py
75 -0.401033 3 C pz 190 -0.350970 7 C py
Vector 40 Occ=0.000000D+00 E= 8.332635D-02
MO Center= -2.7D-02, 1.0D+00, -2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.380213 2 C s 130 7.338569 5 C s
72 -6.655283 3 C s 101 -6.581137 4 C s
45 4.720201 2 C py 132 4.724401 5 C py
188 4.342147 7 C s 159 4.238446 6 C s
103 2.987528 4 C py 74 2.900803 3 C py
Vector 41 Occ=0.000000D+00 E= 8.391281D-02
MO Center= 2.9D-02, 4.0D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.548967 3 C pz 104 -1.434991 4 C pz
159 -1.196079 6 C s 101 1.149715 4 C s
44 -0.897010 2 C px 162 -0.843790 6 C pz
45 -0.825388 2 C py 191 0.762210 7 C pz
102 -0.708433 4 C px 190 -0.633850 7 C py
Vector 42 Occ=0.000000D+00 E= 8.685419D-02
MO Center= -7.3D-03, -5.7D-01, -3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.158168 7 C s 72 1.072983 3 C s
159 -0.970152 6 C s 132 -0.909446 5 C py
101 0.899552 4 C s 45 -0.777230 2 C py
75 -0.725662 3 C pz 162 0.706534 6 C pz
104 -0.685877 4 C pz 43 -0.666194 2 C s
Vector 43 Occ=0.000000D+00 E= 9.011335D-02
MO Center= -4.2D-02, 1.4D+00, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.436706 3 C px 102 8.451516 4 C px
188 -7.862488 7 C s 159 7.630255 6 C s
101 -7.432009 4 C s 72 7.349393 3 C s
189 -6.784494 7 C px 160 -6.658115 6 C px
45 5.185983 2 C py 132 -5.111187 5 C py
Vector 44 Occ=0.000000D+00 E= 1.041174D-01
MO Center= 2.3D-02, -1.1D+00, 2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.452756 2 C s 130 20.438402 5 C s
101 -10.634335 4 C s 72 -10.573492 3 C s
159 -8.574968 6 C s 188 -8.607797 7 C s
44 6.835730 2 C px 131 -6.847878 5 C px
190 -5.459896 7 C py 161 -5.377829 6 C py
Vector 45 Occ=0.000000D+00 E= 1.096834D-01
MO Center= -3.0D-02, 2.3D+00, 5.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.251728 2 C s 130 25.253395 5 C s
188 -18.846228 7 C s 159 -18.744245 6 C s
44 7.229502 2 C px 132 -7.211210 5 C py
45 -7.087643 2 C py 131 -7.014038 5 C px
246 -6.600775 10 H s 256 -6.609734 11 H s
Vector 46 Occ=0.000000D+00 E= 1.142989D-01
MO Center= -2.6D-02, 3.5D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 17.277473 3 C px 102 17.339810 4 C px
72 16.122472 3 C s 101 -16.171162 4 C s
43 11.677596 2 C s 130 -11.689890 5 C s
45 9.557942 2 C py 132 -9.595505 5 C py
189 -6.898987 7 C px 160 -6.843564 6 C px
Vector 47 Occ=0.000000D+00 E= 1.212821D-01
MO Center= 4.0D-02, -2.4D+00, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.893404 6 C s 188 6.884128 7 C s
266 -5.673396 12 H s 276 -5.664973 13 H s
160 5.127932 6 C px 189 -5.071995 7 C px
43 -3.774327 2 C s 130 -3.726704 5 C s
190 -3.206196 7 C py 103 -3.122352 4 C py
Vector 48 Occ=0.000000D+00 E= 1.300269D-01
MO Center= 4.8D-03, -7.6D-02, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.232279 2 C pz 133 3.196139 5 C pz
72 2.393401 3 C s 130 -2.349575 5 C s
101 1.903563 4 C s 43 -1.881781 2 C s
104 -1.610047 4 C pz 191 -1.601713 7 C pz
162 -1.520953 6 C pz 75 -1.489254 3 C pz
Vector 49 Occ=0.000000D+00 E= 1.354635D-01
MO Center= 4.0D-03, -2.0D-01, 9.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.981593 3 C pz 104 -2.555987 4 C pz
102 -2.226843 4 C px 191 -2.023993 7 C pz
72 -1.750422 3 C s 162 1.743125 6 C pz
101 1.578383 4 C s 132 1.542504 5 C py
160 1.499132 6 C px 73 -1.461215 3 C px
Vector 50 Occ=0.000000D+00 E= 1.366178D-01
MO Center= 4.8D-03, -1.1D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.300179 2 C s 130 2.304163 5 C s
45 -2.250289 2 C py 132 -2.245863 5 C py
72 -2.049892 3 C s 101 -2.032169 4 C s
103 1.586206 4 C py 73 -1.561218 3 C px
74 1.545848 3 C py 102 1.475301 4 C px
Vector 51 Occ=0.000000D+00 E= 1.404575D-01
MO Center= -7.0D-03, 8.9D-01, -1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.794610 3 C s 101 25.848143 4 C s
43 -21.034452 2 C s 130 -20.816616 5 C s
132 -11.351853 5 C py 45 -11.036543 2 C py
188 -8.902494 7 C s 159 -8.695802 6 C s
102 7.435350 4 C px 73 -7.160354 3 C px
Vector 52 Occ=0.000000D+00 E= 1.412524D-01
MO Center= -1.0D-02, 3.1D-01, -1.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -13.554143 6 C px 189 -13.534448 7 C px
45 12.667308 2 C py 132 -12.409555 5 C py
73 10.103401 3 C px 159 9.985733 6 C s
188 -9.825770 7 C s 102 9.691582 4 C px
103 9.108386 4 C py 246 8.870136 10 H s
Vector 53 Occ=0.000000D+00 E= 1.459499D-01
MO Center= -6.4D-03, -7.7D-02, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.158358 2 C pz 133 -5.057921 5 C pz
162 4.287501 6 C pz 191 -4.189690 7 C pz
104 4.163133 4 C pz 75 -3.997788 3 C pz
130 2.473874 5 C s 43 -1.771028 2 C s
72 -1.507307 3 C s 159 1.359077 6 C s
Vector 54 Occ=0.000000D+00 E= 1.540197D-01
MO Center= 3.0D-02, -1.7D+00, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.663803 3 C s 101 -16.606685 4 C s
102 15.353585 4 C px 73 15.093714 3 C px
160 -14.871387 6 C px 189 -14.763637 7 C px
132 -11.043047 5 C py 45 10.885708 2 C py
188 -9.868090 7 C s 159 9.672664 6 C s
Vector 55 Occ=0.000000D+00 E= 1.597925D-01
MO Center= 3.7D-03, 3.4D-01, 6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.941051 2 C s 130 -24.052221 5 C s
159 -17.785719 6 C s 188 17.820741 7 C s
189 11.660495 7 C px 160 11.545234 6 C px
72 9.153425 3 C s 101 -9.075582 4 C s
161 8.984786 6 C py 190 -8.652905 7 C py
Vector 56 Occ=0.000000D+00 E= 1.776980D-01
MO Center= 7.6D-03, -3.5D-01, 6.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.932853 3 C s 101 37.909321 4 C s
159 -31.129656 6 C s 188 -31.219313 7 C s
45 -21.892788 2 C py 132 -21.717626 5 C py
189 12.207982 7 C px 160 -12.128152 6 C px
74 -8.822411 3 C py 103 -8.668388 4 C py
Vector 57 Occ=0.000000D+00 E= 1.893029D-01
MO Center= 2.9D-03, -2.1D-01, 4.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.189482 2 C s 130 -7.105253 5 C s
162 -5.117536 6 C pz 101 -5.067823 4 C s
104 -5.009273 4 C pz 73 4.715158 3 C px
191 4.663937 7 C pz 133 4.525485 5 C pz
46 -4.459734 2 C pz 75 4.067832 3 C pz
Vector 58 Occ=0.000000D+00 E= 1.961097D-01
MO Center= 1.9D-02, -2.6D-01, 5.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.020336 2 C s 130 -48.174163 5 C s
72 30.222874 3 C s 102 29.473112 4 C px
101 -29.148437 4 C s 73 28.789596 3 C px
159 -18.437505 6 C s 188 17.595597 7 C s
189 13.653893 7 C px 160 13.262021 6 C px
Vector 59 Occ=0.000000D+00 E= 1.964116D-01
MO Center= -2.0D-02, 7.0D-01, -2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.128340 4 C s 72 49.465644 3 C s
188 -43.080926 7 C s 159 -42.628222 6 C s
45 -30.598409 2 C py 132 -30.516864 5 C py
73 -15.749823 3 C px 102 15.203077 4 C px
161 -9.336003 6 C py 190 -8.954180 7 C py
Vector 60 Occ=0.000000D+00 E= 2.080792D-01
MO Center= 7.3D-03, 3.9D-02, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 70.216616 2 C s 130 70.509801 5 C s
188 -36.837903 7 C s 159 -36.148278 6 C s
101 -28.486301 4 C s 72 -28.019590 3 C s
44 18.878969 2 C px 131 -18.768265 5 C px
103 11.251382 4 C py 74 11.021267 3 C py
Vector 61 Occ=0.000000D+00 E= 2.124189D-01
MO Center= 1.1D-02, -6.1D-01, -1.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.051858 6 C s 188 -42.993806 7 C s
189 -38.463123 7 C px 160 -38.208659 6 C px
45 27.488089 2 C py 132 -27.614167 5 C py
43 -25.714788 2 C s 130 25.189818 5 C s
72 19.998383 3 C s 101 -19.639993 4 C s
Vector 62 Occ=0.000000D+00 E= 2.243835D-01
MO Center= 9.4D-02, -3.8D-02, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.291827 6 C s 188 28.612010 7 C s
130 -23.271953 5 C s 43 -20.841074 2 C s
45 15.139222 2 C py 101 -11.340164 4 C s
132 9.993637 5 C py 189 -7.755476 7 C px
190 6.670232 7 C py 73 6.472310 3 C px
Vector 63 Occ=0.000000D+00 E= 2.273276D-01
MO Center= -5.4D-02, 6.0D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.008127 3 C s 101 -26.737910 4 C s
102 21.777725 4 C px 73 20.351230 3 C px
188 -19.547985 7 C s 160 -19.008397 6 C px
132 -17.855962 5 C py 189 -17.677786 7 C px
45 13.849630 2 C py 74 13.454877 3 C py
Vector 64 Occ=0.000000D+00 E= 2.324954D-01
MO Center= -4.2D-02, 4.3D-02, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 54.519275 6 C s 188 54.287559 7 C s
43 -41.082063 2 C s 130 -41.114281 5 C s
45 21.424443 2 C py 132 21.172619 5 C py
44 -11.200747 2 C px 131 11.186696 5 C px
161 10.570121 6 C py 190 10.621089 7 C py
Vector 65 Occ=0.000000D+00 E= 2.578790D-01
MO Center= 2.6D-02, 9.0D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -43.289849 4 C s 72 42.483529 3 C s
102 38.803976 4 C px 73 38.389903 3 C px
45 23.098017 2 C py 132 -22.442913 5 C py
189 -22.061043 7 C px 160 -21.241750 6 C px
159 20.385208 6 C s 130 -19.535405 5 C s
Vector 66 Occ=0.000000D+00 E= 2.605716D-01
MO Center= -2.8D-02, -1.8D-01, 6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.954489 7 C s 159 23.701255 6 C s
43 -16.473725 2 C s 130 -15.358692 5 C s
72 -13.812533 3 C s 132 13.081181 5 C py
45 11.754335 2 C py 101 -11.239304 4 C s
161 6.489772 6 C py 160 6.231222 6 C px
Vector 67 Occ=0.000000D+00 E= 2.740045D-01
MO Center= 1.1D-02, -5.1D-01, 6.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.213029 6 C s 188 -14.148266 7 C s
72 13.205251 3 C s 101 12.913702 4 C s
160 -9.280641 6 C px 189 9.229028 7 C px
132 -8.768604 5 C py 45 -8.709517 2 C py
102 7.546237 4 C px 73 -7.374124 3 C px
Vector 68 Occ=0.000000D+00 E= 2.832706D-01
MO Center= -1.7D-02, 1.2D+00, -9.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 30.720409 3 C px 102 30.671895 4 C px
101 -25.703747 4 C s 72 25.569787 3 C s
43 19.250674 2 C s 130 -19.285516 5 C s
45 17.252359 2 C py 132 -17.249618 5 C py
159 8.153820 6 C s 188 -7.995524 7 C s
Vector 69 Occ=0.000000D+00 E= 2.866816D-01
MO Center= -8.4D-03, -1.2D-02, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.719650 3 C s 46 -5.035382 2 C pz
133 4.870043 5 C pz 101 -3.693792 4 C s
73 3.506813 3 C px 103 -3.283106 4 C py
102 3.247392 4 C px 104 -3.254249 4 C pz
191 3.116851 7 C pz 74 3.028016 3 C py
Vector 70 Occ=0.000000D+00 E= 2.958071D-01
MO Center= 3.2D-01, 4.1D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.881269 2 C s 188 37.313000 7 C s
130 -36.301145 5 C s 101 -24.834058 4 C s
160 24.576165 6 C px 159 -20.014011 6 C s
74 19.265352 3 C py 189 19.311535 7 C px
161 15.992885 6 C py 103 -15.890570 4 C py
Vector 71 Occ=0.000000D+00 E= 2.959611D-01
MO Center= -3.1D-01, -4.5D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.276980 3 C s 159 -38.216119 6 C s
101 34.525563 4 C s 45 -25.331770 2 C py
130 -23.065746 5 C s 188 -21.995849 7 C s
132 -21.840311 5 C py 189 16.241905 7 C px
103 -10.439223 4 C py 102 9.081082 4 C px
Vector 72 Occ=0.000000D+00 E= 3.067492D-01
MO Center= 2.5D-02, -1.5D+00, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 38.708921 6 C px 189 38.677245 7 C px
73 -34.451456 3 C px 102 -34.560751 4 C px
72 -34.244745 3 C s 101 34.189693 4 C s
45 -32.303191 2 C py 132 32.366659 5 C py
188 31.989238 7 C s 159 -31.826698 6 C s
Vector 73 Occ=0.000000D+00 E= 3.285672D-01
MO Center= 1.8D-02, 1.7D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.669764 6 C s 188 23.261366 7 C s
43 -16.212850 2 C s 130 -15.855775 5 C s
45 13.594644 2 C py 132 13.536998 5 C py
101 -10.683622 4 C s 72 -10.611019 3 C s
44 -7.966266 2 C px 73 7.962656 3 C px
Vector 74 Occ=0.000000D+00 E= 3.433782D-01
MO Center= 1.3D-02, -9.3D-01, 3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -19.371789 5 C s 43 18.604847 2 C s
188 18.137603 7 C s 159 -17.802544 6 C s
189 14.336817 7 C px 160 13.940795 6 C px
161 13.293138 6 C py 190 -12.813637 7 C py
74 -8.465932 3 C py 103 8.382540 4 C py
Vector 75 Occ=0.000000D+00 E= 3.524588D-01
MO Center= 3.3D-02, -3.0D-01, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.156207 5 C s 188 -22.605829 7 C s
160 -20.984448 6 C px 189 -21.068060 7 C px
43 -20.564400 2 C s 159 20.531507 6 C s
132 -9.478566 5 C py 45 9.263517 2 C py
217 -5.770865 8 O s 276 -5.644535 13 H s
Vector 76 Occ=0.000000D+00 E= 3.554546D-01
MO Center= 3.3D-02, 2.6D-01, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 65.258720 2 C s 130 63.696975 5 C s
159 -31.224727 6 C s 188 -29.731123 7 C s
72 -21.985909 3 C s 101 -21.998792 4 C s
44 12.033995 2 C px 131 -11.501873 5 C px
14 -10.663873 1 O s 217 -10.609104 8 O s
Vector 77 Occ=0.000000D+00 E= 3.596650D-01
MO Center= -4.6D-02, -1.1D-01, 5.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.888513 3 C px 102 10.882682 4 C px
101 -9.983972 4 C s 132 -9.559028 5 C py
72 9.356145 3 C s 45 9.306042 2 C py
14 -9.018247 1 O s 217 8.704675 8 O s
160 -8.559139 6 C px 189 -8.546358 7 C px
Vector 78 Occ=0.000000D+00 E= 3.655286D-01
MO Center= 2.9D-03, 8.5D-02, 1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.122305 2 C s 130 14.985399 5 C s
159 -12.271511 6 C s 188 -12.180790 7 C s
44 8.376570 2 C px 131 -8.200535 5 C px
73 -5.427213 3 C px 102 5.271514 4 C px
190 -4.785590 7 C py 161 -4.699117 6 C py
Vector 79 Occ=0.000000D+00 E= 3.931622D-01
MO Center= 1.2D-02, -7.8D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.007272 6 C s 188 31.148146 7 C s
72 -21.121317 3 C s 101 -21.145233 4 C s
45 17.913982 2 C py 132 17.951178 5 C py
130 -13.270679 5 C s 43 -13.112939 2 C s
161 10.117576 6 C py 190 10.132965 7 C py
Vector 80 Occ=0.000000D+00 E= 4.212198D-01
MO Center= 7.2D-02, -1.6D-02, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.744365 2 C s 130 -41.052313 5 C s
72 21.575852 3 C s 159 -21.369629 6 C s
101 -20.658989 4 C s 188 19.862216 7 C s
102 18.660833 4 C px 73 17.994233 3 C px
189 17.049788 7 C px 160 16.584831 6 C px
Vector 81 Occ=0.000000D+00 E= 4.286533D-01
MO Center= -6.8D-02, -4.3D-01, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.443977 4 C s 188 -15.900646 7 C s
72 14.756193 3 C s 159 -14.301426 6 C s
45 -11.649288 2 C py 132 -11.466070 5 C py
44 8.097989 2 C px 14 7.861646 1 O s
73 -7.230555 3 C px 131 -7.254581 5 C px
Vector 82 Occ=0.000000D+00 E= 4.475167D-01
MO Center= -1.1D-02, 7.7D-01, -3.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.819322 7 C s 159 23.586501 6 C s
101 -19.638541 4 C s 72 -19.371844 3 C s
45 12.848548 2 C py 132 12.873712 5 C py
97 6.247091 4 C s 68 6.155625 3 C s
73 5.790555 3 C px 102 -5.538268 4 C px
Vector 83 Occ=0.000000D+00 E= 4.722098D-01
MO Center= -2.3D-02, 5.9D-01, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.580472 3 C s 101 -9.855263 4 C s
74 8.829701 3 C py 103 -8.789266 4 C py
68 -8.195813 3 C s 97 8.097278 4 C s
161 -5.961859 6 C py 190 5.696313 7 C py
188 -5.626416 7 C s 189 -5.555950 7 C px
Vector 84 Occ=0.000000D+00 E= 4.818637D-01
MO Center= 6.1D-03, 1.1D-01, -6.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.602170 4 C s 72 28.289165 3 C s
43 -14.601360 2 C s 130 -14.363330 5 C s
159 -14.142933 6 C s 188 -14.130617 7 C s
45 -13.801591 2 C py 132 -13.631659 5 C py
73 -5.713507 3 C px 102 5.662054 4 C px
Vector 85 Occ=0.000000D+00 E= 4.901525D-01
MO Center= -3.4D-02, 2.6D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.163506 4 C s 188 -3.982199 7 C s
159 -3.882125 6 C s 43 -3.682423 2 C s
72 3.603568 3 C s 130 -3.013314 5 C s
126 -2.808566 5 C s 39 -2.789778 2 C s
45 -2.552396 2 C py 14 2.530981 1 O s
Vector 86 Occ=0.000000D+00 E= 4.910685D-01
MO Center= 3.6D-02, 2.1D-01, 3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.754975 3 C s 101 7.604167 4 C s
45 -3.912518 2 C py 132 -3.897129 5 C py
159 -3.862574 6 C s 188 -3.759419 7 C s
39 3.425485 2 C s 126 3.407918 5 C s
217 -3.220593 8 O s 14 -3.183357 1 O s
Vector 87 Occ=0.000000D+00 E= 5.006805D-01
MO Center= -3.1D-03, -5.2D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.754791 6 C s 188 9.750938 7 C s
155 9.065809 6 C s 184 -9.043174 7 C s
43 6.949502 2 C s 130 -6.870164 5 C s
161 6.151831 6 C py 190 -6.064211 7 C py
68 -5.696134 3 C s 97 5.654372 4 C s
center of mass
--------------
x = 0.00059920 y = -0.02785602 z = 0.00187216
moments of inertia (a.u.)
------------------
339.601508527692 -11.457306080492 136.171729358606
-11.457306080492 1200.259732028556 5.118323701281
136.171729358606 5.118323701281 1508.326052988473
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.023571 -0.011786 -0.011786 -0.000000
1 0 1 0 1.016499 0.508249 0.508249 -0.000000
1 0 0 1 -0.076020 -0.038010 -0.038010 -0.000000
2 2 0 0 -33.789132 -335.091969 -335.091969 636.394805
2 1 1 0 -0.097165 -2.941714 -2.941714 5.786263
2 1 0 1 -0.486808 36.369772 36.369772 -73.226351
2 0 2 0 -29.239185 -113.285032 -113.285032 197.330880
2 0 1 1 -0.269499 1.428049 1.428049 -3.125598
2 0 0 2 -37.473152 -22.991460 -22.991460 8.509767
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.156975 -0.190526 0.573651 0.012756 -0.008129 -0.000826
2 C -2.597322 -0.070245 0.305405 -0.001604 -0.003409 0.000476
3 C -1.342960 2.238320 0.147310 -0.008824 0.002852 0.000976
4 C 1.279640 2.274584 -0.153553 0.008461 0.003395 -0.001064
5 C 2.599859 0.000355 -0.290766 0.001657 -0.004595 0.000222
6 C 1.345516 -2.301482 -0.111242 0.007640 0.002109 -0.001051
7 C -1.272227 -2.338389 0.188223 -0.007488 0.000855 0.000633
8 O 5.155902 -0.048154 -0.611755 -0.012414 -0.008382 0.002242
9 H -5.832457 1.514800 0.532191 -0.001619 0.009579 -0.000732
10 H -2.366700 4.011960 0.254647 0.000708 0.002278 0.000003
11 H 2.253038 4.075908 -0.274117 -0.000677 0.002380 0.000185
12 H 2.398546 -4.060212 -0.212739 0.000659 -0.004368 0.000085
13 H -2.272781 -4.124690 0.321014 -0.000438 -0.004195 0.000152
14 H 5.753906 1.672819 -0.828431 0.001182 0.009629 -0.001300
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.16 | 286.57 |
----------------------------------------
| WALL | 0.17 | 287.13 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -382.82114350 0.0D+00 0.01129 0.00307 0.00000 0.00000 1451.6
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 1.36341 -0.01129
2 Stretch 1 9 0.97088 0.00952
3 Stretch 2 3 1.39284 0.00179
4 Stretch 2 7 1.39145 0.00074
5 Stretch 3 4 1.39705 0.00253
6 Stretch 3 10 1.08518 0.00162
7 Stretch 4 5 1.39345 0.00231
8 Stretch 4 11 1.08537 0.00176
9 Stretch 5 6 1.39044 0.00003
10 Stretch 5 8 1.36347 -0.01128
11 Stretch 6 7 1.39442 0.00402
12 Stretch 6 12 1.08608 0.00408
13 Stretch 7 13 1.08573 0.00388
14 Stretch 8 14 0.97091 0.00957
15 Bend 1 2 3 121.37604 -0.00334
16 Bend 1 2 7 117.71154 -0.00007
17 Bend 2 1 9 108.66417 -0.00201
18 Bend 2 3 4 119.49240 -0.00176
19 Bend 2 3 10 121.16699 0.00183
20 Bend 2 7 6 119.57811 -0.00173
21 Bend 2 7 13 120.15609 0.00177
22 Bend 3 2 7 120.91227 0.00340
23 Bend 3 4 5 119.48061 -0.00173
24 Bend 3 4 11 119.35442 -0.00008
25 Bend 4 3 10 119.34060 -0.00007
26 Bend 4 5 6 120.91046 0.00347
27 Bend 4 5 8 121.34060 -0.00342
28 Bend 5 4 11 121.16493 0.00181
29 Bend 5 6 7 119.62191 -0.00165
30 Bend 5 6 12 120.15764 0.00175
31 Bend 5 8 14 108.68636 -0.00196
32 Bend 6 5 8 117.74868 -0.00005
33 Bend 6 7 13 120.26525 -0.00004
34 Bend 7 6 12 120.21982 -0.00010
35 Torsion 1 2 3 4 -179.32922 0.00018
36 Torsion 1 2 3 10 0.70222 0.00012
37 Torsion 1 2 7 6 179.35518 -0.00017
38 Torsion 1 2 7 13 -0.37743 -0.00011
39 Torsion 2 3 4 5 -0.00098 -0.00001
40 Torsion 2 3 4 11 -179.93060 -0.00006
41 Torsion 2 7 6 5 -0.04145 -0.00002
42 Torsion 2 7 6 12 -179.75233 0.00005
43 Torsion 3 2 1 9 3.00687 0.00008
44 Torsion 3 2 7 6 -0.50083 -0.00006
45 Torsion 3 2 7 13 179.76656 -0.00000
46 Torsion 3 4 5 6 -0.54121 -0.00006
47 Torsion 3 4 5 8 179.26844 -0.00020
48 Torsion 4 3 2 7 0.52147 0.00007
49 Torsion 4 5 6 7 0.56306 0.00008
50 Torsion 4 5 6 12 -179.72587 0.00001
51 Torsion 4 5 8 14 -3.91348 -0.00010
52 Torsion 5 4 3 10 179.96816 0.00005
53 Torsion 5 6 7 13 179.69087 -0.00007
54 Torsion 6 5 4 11 179.38711 -0.00002
55 Torsion 6 5 8 14 175.90198 -0.00023
56 Torsion 7 2 1 9 -176.84844 0.00018
57 Torsion 7 2 3 10 -179.44708 0.00001
58 Torsion 7 6 5 8 -179.25323 0.00021
59 Torsion 8 5 4 11 -0.80325 -0.00015
60 Torsion 8 5 6 12 0.45783 0.00014
61 Torsion 10 3 4 11 0.03853 -0.00000
62 Torsion 12 6 7 13 -0.02002 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.44398E-07
Largest S eigenvalue : 5.83817E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.44D-07 5.84D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 1450.5
Time prior to 1st pass: 1450.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8212939295 -7.27D+02 7.41D-04 7.65D-03 1545.7
d= 0,ls=0.0,diis 2 -382.8221414140 -8.47D-04 9.19D-05 2.28D-04 1640.9
d= 0,ls=0.0,diis 3 -382.8221382108 3.20D-06 3.80D-05 3.15D-04 1736.1
d= 0,ls=0.0,diis 4 -382.8221637580 -2.55D-05 1.03D-05 1.70D-05 1831.3
d= 0,ls=0.0,diis 5 -382.8221651583 -1.40D-06 3.21D-06 1.54D-06 1926.5
d= 0,ls=0.0,diis 6 -382.8221653329 -1.75D-07 1.13D-06 1.96D-07 2021.7
Total DFT energy = -382.822165332858
One electron energy = -1202.593951516444
Coulomb energy = 527.235542759099
Exchange-Corr. energy = -52.048132950546
Nuclear repulsion energy = 344.584376375034
Numeric. integr. density = 58.000007312974
Total iterative time = 571.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017963D+01
MO Center= 2.9D-02, -1.2D+00, 1.7D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.402564 6 C s 175 -0.396765 7 C s
147 0.322395 6 C s 176 -0.317748 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065295D+00
MO Center= -6.9D-02, 7.3D-02, -7.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.363742 1 O s 209 0.354426 8 O s
10 0.244046 1 O s 213 0.237467 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064274D+00
MO Center= 6.3D-02, 7.6D-02, -2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.364989 8 O s 6 0.355718 1 O s
213 -0.258054 8 O s 10 0.251840 1 O s
Vector 11 Occ=2.000000D+00 E=-8.597642D-01
MO Center= 6.6D-05, 2.8D-02, 3.7D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209830 3 C s 93 0.209805 4 C s
151 0.205534 6 C s 180 0.205496 7 C s
35 0.186342 2 C s 122 0.186343 5 C s
Vector 12 Occ=2.000000D+00 E=-7.617176D-01
MO Center= 1.9D-04, 3.7D-02, 5.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251440 3 C s 93 0.251319 4 C s
151 -0.249292 6 C s 180 -0.249202 7 C s
Vector 13 Occ=2.000000D+00 E=-7.439942D-01
MO Center= 9.1D-05, -1.9D-02, 6.8D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.281390 2 C s 122 -0.281371 5 C s
Vector 14 Occ=2.000000D+00 E=-6.398185D-01
MO Center= -4.3D-03, 2.7D-01, 5.0D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217834 3 C s 93 -0.217900 4 C s
151 0.167853 6 C s 180 -0.167802 7 C s
Vector 15 Occ=2.000000D+00 E=-6.260251D-01
MO Center= 1.5D-03, -1.6D-01, -4.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208999 2 C s 122 0.208987 5 C s
7 0.151751 1 O px
Vector 16 Occ=2.000000D+00 E=-5.609504D-01
MO Center= -3.4D-03, 2.7D-01, -1.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.167395 6 C s 188 0.167419 7 C s
Vector 17 Occ=2.000000D+00 E=-5.437553D-01
MO Center= 3.5D-03, -2.8D-01, -7.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188285 1 O px 210 0.182680 8 O px
151 0.173639 6 C s 180 -0.173645 7 C s
43 -0.160584 2 C s 130 0.159949 5 C s
Vector 18 Occ=2.000000D+00 E=-5.019675D-01
MO Center= -3.4D-03, 2.3D-01, -7.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176420 3 C px 94 -0.177017 4 C px
72 0.156155 3 C s 101 0.156401 4 C s
Vector 19 Occ=2.000000D+00 E=-4.589805D-01
MO Center= -5.6D-03, 4.6D-01, 2.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164053 2 C s 122 -0.164194 5 C s
Vector 20 Occ=2.000000D+00 E=-4.366904D-01
MO Center= -3.3D-03, 3.1D-01, 3.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.148461 6 C py 182 0.149100 7 C py
95 0.147058 4 C py 66 0.143882 3 C py
Vector 21 Occ=2.000000D+00 E=-4.248689D-01
MO Center= 1.7D-02, -5.1D-02, -7.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.177222 8 O pz 9 0.174293 1 O pz
38 0.156146 2 C pz 125 0.155379 5 C pz
216 0.151383 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.173843D-01
MO Center= -2.0D-04, -9.5D-01, 2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.251530 6 C px 181 -0.246222 7 C px
148 0.177781 6 C px 177 -0.174490 7 C px
Vector 23 Occ=2.000000D+00 E=-4.143750D-01
MO Center= 1.0D-03, -3.6D-01, 1.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188916 1 O py 211 -0.185766 8 O py
10 -0.168011 1 O s 213 0.168500 8 O s
Vector 24 Occ=2.000000D+00 E=-3.973368D-01
MO Center= -2.0D-03, -3.2D-02, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245143 1 O pz 212 -0.246116 8 O pz
13 0.215324 1 O pz 216 -0.216381 8 O pz
5 0.167689 1 O pz 208 -0.168401 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.736644D-01
MO Center= -3.4D-03, 2.2D-01, -8.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.270378 6 C s 188 0.270995 7 C s
8 0.193697 1 O py 101 -0.190846 4 C s
72 -0.189748 3 C s 211 0.190118 8 O py
65 0.165744 3 C px 94 -0.164862 4 C px
45 0.155491 2 C py 132 0.155575 5 C py
Vector 26 Occ=2.000000D+00 E=-3.512391D-01
MO Center= 4.8D-03, -1.1D-01, 9.9D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.169882 2 C py 124 -0.169412 5 C py
Vector 27 Occ=2.000000D+00 E=-3.195622D-01
MO Center= 1.0D-03, 4.3D-02, -2.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.236190 1 O pz 212 0.235415 8 O pz
13 0.215068 1 O pz 216 0.214466 8 O pz
5 0.161802 1 O pz 208 0.161281 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.657263D-01
MO Center= 2.1D-03, -8.4D-02, 7.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207150 6 C pz 183 -0.207154 7 C pz
67 0.194244 3 C pz 96 0.194250 4 C pz
158 -0.169749 6 C pz 187 -0.169731 7 C pz
71 0.162262 3 C pz 100 0.162491 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.164610D-01
MO Center= -1.4D-04, 1.6D-02, 2.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.195087 2 C pz 125 0.194572 5 C pz
9 0.186094 1 O pz 212 -0.185036 8 O pz
13 0.182468 1 O pz 42 -0.181865 2 C pz
129 0.181471 5 C pz 216 -0.181466 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.506480D-02
MO Center= 8.9D-04, 4.7D-02, -8.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.555948 3 C pz 104 -0.533624 4 C pz
162 0.379326 6 C pz 191 -0.374426 7 C pz
71 0.301634 3 C pz 100 -0.302924 4 C pz
158 0.293826 6 C pz 187 -0.291064 7 C pz
67 0.201942 3 C pz 96 -0.202039 4 C pz
Vector 31 Occ=0.000000D+00 E=-1.551585D-02
MO Center= -5.0D-02, 2.2D+00, -8.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.607095 2 C s 130 3.593763 5 C s
246 -1.732509 10 H s 256 -1.726269 11 H s
74 1.237077 3 C py 103 1.240536 4 C py
101 -0.881218 4 C s 72 -0.867953 3 C s
131 -0.675453 5 C px 44 0.662177 2 C px
Vector 32 Occ=0.000000D+00 E=-9.731336D-03
MO Center= -2.3D-02, 1.5D+00, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.950654 5 C s 43 1.938803 2 C s
159 -1.464007 6 C s 188 1.465794 7 C s
246 -1.331904 10 H s 256 1.335502 11 H s
74 1.067866 3 C py 103 -1.071782 4 C py
236 -1.020361 9 H s 286 1.022583 14 H s
Vector 33 Occ=0.000000D+00 E= 4.949050D-03
MO Center= 6.5D-03, 4.6D-02, 6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.925155 7 C s 159 0.890148 6 C s
130 -0.871514 5 C s 43 -0.802084 2 C s
133 -0.628303 5 C pz 46 -0.539179 2 C pz
44 -0.449031 2 C px 42 -0.435653 2 C pz
129 -0.436064 5 C pz 132 0.409675 5 C py
Vector 34 Occ=0.000000D+00 E= 1.198779D-02
MO Center= 4.1D-02, -2.8D+00, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.800788 2 C s 130 3.794256 5 C s
266 -3.151806 12 H s 276 -3.152919 13 H s
72 -2.856244 3 C s 101 -2.866298 4 C s
190 -1.930982 7 C py 161 -1.882057 6 C py
160 1.759340 6 C px 189 -1.701261 7 C px
Vector 35 Occ=0.000000D+00 E= 1.679272D-02
MO Center= -3.7D-02, 2.0D+00, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.049326 6 C s 188 5.047068 7 C s
72 -4.110499 3 C s 101 -4.106914 4 C s
132 2.905669 5 C py 43 -2.876711 2 C s
130 -2.877325 5 C s 45 2.851109 2 C py
246 2.625700 10 H s 256 2.618182 11 H s
Vector 36 Occ=0.000000D+00 E= 3.797587D-02
MO Center= 1.6D-02, -1.2D+00, 3.4D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.591258 6 C px 189 5.507106 7 C px
266 -5.376497 12 H s 276 5.376417 13 H s
246 -4.794191 10 H s 256 4.794647 11 H s
45 -4.200152 2 C py 132 4.210312 5 C py
73 -3.789973 3 C px 102 -3.702191 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217069D-02
MO Center= 1.4D-02, 1.5D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.516584 2 C s 130 15.508795 5 C s
159 -14.124853 6 C s 188 -14.117291 7 C s
44 6.856012 2 C px 131 -6.727939 5 C px
132 -4.043266 5 C py 45 -3.856384 2 C py
161 -3.430712 6 C py 190 -3.424147 7 C py
Vector 38 Occ=0.000000D+00 E= 5.812737D-02
MO Center= -8.3D-04, 6.2D-01, 3.6D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.784829 10 H s 256 -5.787965 11 H s
72 -4.859785 3 C s 101 4.858303 4 C s
74 -4.455047 3 C py 103 4.411855 4 C py
266 -3.445338 12 H s 276 3.440284 13 H s
130 3.239056 5 C s 43 -3.199602 2 C s
Vector 39 Occ=0.000000D+00 E= 6.510821D-02
MO Center= -3.3D-02, 6.6D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.242344 2 C s 130 1.144050 5 C s
159 -0.991201 6 C s 188 -0.942342 7 C s
104 -0.413778 4 C pz 131 -0.402720 5 C px
75 -0.392411 3 C pz 132 -0.371533 5 C py
45 -0.332397 2 C py 190 -0.310765 7 C py
Vector 40 Occ=0.000000D+00 E= 8.474124D-02
MO Center= -9.7D-02, 6.8D-01, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.110769 2 C s 72 -4.991346 3 C s
130 4.853583 5 C s 101 -4.505222 4 C s
188 3.501932 7 C s 132 3.429288 5 C py
45 3.302410 2 C py 159 2.880868 6 C s
103 2.131042 4 C py 131 -2.010343 5 C px
Vector 41 Occ=0.000000D+00 E= 8.487248D-02
MO Center= 1.0D-01, 7.1D-01, 6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.044088 4 C s 130 -4.693733 5 C s
72 4.551290 3 C s 43 -4.462239 2 C s
159 -3.977691 6 C s 45 -3.681446 2 C py
132 -3.486893 5 C py 188 -3.375316 7 C s
74 -2.094243 3 C py 103 -1.942037 4 C py
Vector 42 Occ=0.000000D+00 E= 8.712256D-02
MO Center= -1.1D-02, -5.0D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.514513 7 C s 72 1.491261 3 C s
101 1.358961 4 C s 159 -1.342792 6 C s
132 -1.217818 5 C py 45 -1.122523 2 C py
43 -1.043696 2 C s 130 -0.998330 5 C s
75 -0.729427 3 C pz 162 0.712932 6 C pz
Vector 43 Occ=0.000000D+00 E= 9.049169D-02
MO Center= -4.1D-02, 1.2D+00, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.417274 7 C s 159 8.297949 6 C s
73 6.883583 3 C px 102 6.875868 4 C px
189 -6.636043 7 C px 160 -6.498115 6 C px
101 -6.264471 4 C s 72 6.212693 3 C s
161 -4.890087 6 C py 190 4.668594 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048510D-01
MO Center= 1.8D-02, -9.7D-01, 1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.656022 2 C s 130 19.644540 5 C s
72 -11.893226 3 C s 101 -11.900811 4 C s
159 -7.175627 6 C s 188 -7.157458 7 C s
131 -6.652161 5 C px 44 6.612224 2 C px
190 -5.124387 7 C py 161 -5.077744 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105833D-01
MO Center= -2.9D-02, 2.2D+00, 1.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.272760 2 C s 130 26.291032 5 C s
159 -19.840938 6 C s 188 -19.836299 7 C s
44 7.905080 2 C px 131 -7.678670 5 C px
132 -7.533853 5 C py 45 -7.325404 2 C py
246 -6.618119 10 H s 256 -6.608932 11 H s
Vector 46 Occ=0.000000D+00 E= 1.158808D-01
MO Center= -2.5D-02, 4.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.377746 3 C px 102 18.447910 4 C px
72 17.815399 3 C s 101 -17.830023 4 C s
43 11.822384 2 C s 130 -11.850692 5 C s
45 9.817163 2 C py 132 -9.853752 5 C py
189 -7.716019 7 C px 160 -7.646463 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214539D-01
MO Center= 3.7D-02, -2.3D+00, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.009269 6 C s 188 6.982847 7 C s
266 -5.651774 12 H s 276 -5.653633 13 H s
43 -5.259753 2 C s 130 -5.230979 5 C s
160 5.082446 6 C px 189 -5.025113 7 C px
74 -3.378453 3 C py 103 -3.395239 4 C py
Vector 48 Occ=0.000000D+00 E= 1.301848D-01
MO Center= 2.9D-03, -5.8D-02, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.231831 2 C pz 133 3.204273 5 C pz
72 2.185839 3 C s 130 -2.093483 5 C s
101 1.682936 4 C s 43 -1.613009 2 C s
104 -1.608262 4 C pz 191 -1.596262 7 C pz
162 -1.520866 6 C pz 75 -1.497434 3 C pz
Vector 49 Occ=0.000000D+00 E= 1.359357D-01
MO Center= 4.5D-03, -1.8D-01, 9.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.004004 3 C pz 104 -2.593634 4 C pz
102 -2.191076 4 C px 191 -2.042671 7 C pz
72 -1.831870 3 C s 162 1.768341 6 C pz
101 1.523697 4 C s 132 1.458717 5 C py
160 1.449853 6 C px 73 -1.402979 3 C px
Vector 50 Occ=0.000000D+00 E= 1.374536D-01
MO Center= 4.1D-03, -1.0D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.415578 2 C py 132 2.423664 5 C py
43 -1.902226 2 C s 130 -1.902891 5 C s
73 1.786548 3 C px 102 -1.710112 4 C px
72 1.689450 3 C s 101 1.668385 4 C s
103 -1.621029 4 C py 74 -1.579652 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393806D-01
MO Center= -1.0D-02, 7.8D-01, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.224263 3 C s 101 25.295290 4 C s
43 -21.159006 2 C s 130 -21.057259 5 C s
132 -10.733315 5 C py 45 -10.677035 2 C py
188 -8.474932 7 C s 159 -8.431972 6 C s
102 7.177995 4 C px 73 -7.073618 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413300D-01
MO Center= -6.1D-03, 2.8D-01, -5.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.315840 6 C px 189 -14.266931 7 C px
45 13.156547 2 C py 132 -13.091693 5 C py
73 11.320307 3 C px 159 11.122591 6 C s
102 11.040469 4 C px 188 -11.082663 7 C s
246 8.896243 10 H s 256 -8.891523 11 H s
Vector 53 Occ=0.000000D+00 E= 1.457295D-01
MO Center= -4.8D-03, -5.0D-02, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.173682 2 C pz 133 -5.085215 5 C pz
162 4.357272 6 C pz 104 4.265549 4 C pz
191 -4.261422 7 C pz 75 -4.116786 3 C pz
130 2.154566 5 C s 43 -1.638437 2 C s
72 -1.215886 3 C s 159 1.181772 6 C s
Vector 54 Occ=0.000000D+00 E= 1.549904D-01
MO Center= 3.0D-02, -1.7D+00, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.466040 3 C s 101 -17.479933 4 C s
160 -15.845125 6 C px 189 -15.765293 7 C px
102 15.389877 4 C px 73 15.173095 3 C px
159 11.842342 6 C s 188 -11.832839 7 C s
132 -10.783776 5 C py 45 10.718119 2 C py
Vector 55 Occ=0.000000D+00 E= 1.601888D-01
MO Center= 1.4D-03, 3.8D-01, 5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.079101 2 C s 130 -24.082461 5 C s
159 -17.459334 6 C s 188 17.443822 7 C s
189 10.951859 7 C px 160 10.808956 6 C px
72 9.289209 3 C s 101 -9.272001 4 C s
161 8.934131 6 C py 190 -8.633135 7 C py
Vector 56 Occ=0.000000D+00 E= 1.773301D-01
MO Center= 9.0D-03, -4.6D-01, -3.5D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.455353 3 C s 101 35.437143 4 C s
159 -30.313597 6 C s 188 -30.346146 7 C s
45 -20.658507 2 C py 132 -20.499430 5 C py
189 12.226764 7 C px 160 -12.139490 6 C px
74 -8.273581 3 C py 103 -8.130677 4 C py
Vector 57 Occ=0.000000D+00 E= 1.895307D-01
MO Center= 3.5D-03, -2.0D-01, 9.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.084199 2 C s 130 -7.012827 5 C s
162 -5.142529 6 C pz 104 -5.011644 4 C pz
101 -4.747325 4 C s 191 4.689788 7 C pz
73 4.499722 3 C px 133 4.501047 5 C pz
46 -4.456261 2 C pz 75 4.108208 3 C pz
Vector 58 Occ=0.000000D+00 E= 1.939550D-01
MO Center= -8.7D-03, 8.2D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.739398 3 C s 101 48.600697 4 C s
159 -42.355202 6 C s 188 -42.238516 7 C s
132 -29.872731 5 C py 45 -29.601997 2 C py
102 16.165618 4 C px 73 -15.868305 3 C px
161 -9.037480 6 C py 190 -8.921121 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958452D-01
MO Center= 6.6D-03, -3.0D-01, 4.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.292438 2 C s 130 -52.216301 5 C s
101 -31.816068 4 C s 72 31.571928 3 C s
102 30.653511 4 C px 73 30.313726 3 C px
188 19.829174 7 C s 159 -19.693831 6 C s
189 14.898399 7 C px 160 14.648560 6 C px
Vector 60 Occ=0.000000D+00 E= 2.084535D-01
MO Center= 5.2D-03, 4.2D-02, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.126042 2 C s 130 69.357149 5 C s
188 -33.011483 7 C s 159 -32.745271 6 C s
72 -31.325355 3 C s 101 -31.418255 4 C s
44 18.606308 2 C px 131 -18.575874 5 C px
103 11.328345 4 C py 74 11.210585 3 C py
Vector 61 Occ=0.000000D+00 E= 2.123795D-01
MO Center= 8.5D-03, -6.0D-01, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.414845 6 C s 188 -42.410163 7 C s
189 -35.763900 7 C px 160 -35.522318 6 C px
132 -25.885864 5 C py 45 25.725230 2 C py
43 -23.087568 2 C s 130 22.806164 5 C s
72 21.150376 3 C s 101 -20.925518 4 C s
Vector 62 Occ=0.000000D+00 E= 2.208599D-01
MO Center= -1.5D-02, 5.0D-01, 5.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.110212 4 C s 72 25.628839 3 C s
159 24.955488 6 C s 189 -25.044749 7 C px
160 -24.434210 6 C px 188 -23.074532 7 C s
102 18.482838 4 C px 73 18.368437 3 C px
45 17.975425 2 C py 132 -17.001805 5 C py
Vector 63 Occ=0.000000D+00 E= 2.255132D-01
MO Center= 6.6D-02, -5.1D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.752054 7 C s 159 26.930730 6 C s
130 -20.072371 5 C s 43 -19.182168 2 C s
132 11.223745 5 C py 45 10.728826 2 C py
72 -6.352314 3 C s 101 -6.002568 4 C s
44 -5.459340 2 C px 161 5.256071 6 C py
Vector 64 Occ=0.000000D+00 E= 2.329575D-01
MO Center= -5.1D-02, 4.6D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 57.059835 6 C s 188 57.276672 7 C s
43 -45.098022 2 C s 130 -44.788719 5 C s
132 21.952054 5 C py 45 21.327786 2 C py
44 -12.620096 2 C px 131 12.214184 5 C px
161 11.247846 6 C py 190 10.917865 7 C py
Vector 65 Occ=0.000000D+00 E= 2.554332D-01
MO Center= -1.3D-03, 9.4D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.254205 3 C s 101 -43.465066 4 C s
102 36.456052 4 C px 73 35.939217 3 C px
189 -22.478982 7 C px 159 22.358876 6 C s
188 -22.304545 7 C s 160 -21.909400 6 C px
45 20.971377 2 C py 132 -20.752029 5 C py
Vector 66 Occ=0.000000D+00 E= 2.629716D-01
MO Center= 1.2D-03, -1.7D-01, 6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.281373 7 C s 159 28.963329 6 C s
43 -18.084865 2 C s 130 -17.922317 5 C s
72 -16.013307 3 C s 101 -15.454166 4 C s
132 15.131064 5 C py 45 14.777239 2 C py
161 6.902675 6 C py 160 6.837693 6 C px
Vector 67 Occ=0.000000D+00 E= 2.746400D-01
MO Center= 7.9D-03, -5.3D-01, 5.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.164147 6 C s 188 -12.069062 7 C s
72 11.909882 3 C s 101 11.893421 4 C s
160 -9.026682 6 C px 189 8.984701 7 C px
45 -7.683900 2 C py 132 -7.638924 5 C py
73 -7.285747 3 C px 102 7.229991 4 C px
Vector 68 Occ=0.000000D+00 E= 2.841557D-01
MO Center= -1.2D-02, 1.2D+00, 5.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 34.851201 3 C px 102 34.987634 4 C px
101 -31.583379 4 C s 72 31.296078 3 C s
43 20.564334 2 C s 130 -20.369039 5 C s
45 19.476927 2 C py 132 -19.423288 5 C py
159 12.649265 6 C s 188 -12.530078 7 C s
Vector 69 Occ=0.000000D+00 E= 2.855482D-01
MO Center= -1.1D-02, -2.2D-02, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.192469 3 C s 73 9.110636 3 C px
101 -8.746640 4 C s 102 8.707008 4 C px
130 -5.395428 5 C s 132 -5.110181 5 C py
46 -5.041603 2 C pz 133 5.003994 5 C pz
160 -4.575147 6 C px 188 -4.512681 7 C s
Vector 70 Occ=0.000000D+00 E= 2.971992D-01
MO Center= 5.1D-02, -5.4D-01, -1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.163972 4 C s 72 40.516145 3 C s
188 -33.814964 7 C s 159 -31.599371 6 C s
132 -25.268084 5 C py 45 -24.734603 2 C py
43 -13.301336 2 C s 160 -11.737318 6 C px
130 -10.577529 5 C s 189 10.038385 7 C px
Vector 71 Occ=0.000000D+00 E= 2.977946D-01
MO Center= -4.7D-02, 5.4D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -42.103436 5 C s 43 41.337956 2 C s
159 -32.684110 6 C s 188 30.627853 7 C s
189 24.725802 7 C px 160 23.587349 6 C px
103 -18.704873 4 C py 74 18.514317 3 C py
161 15.993784 6 C py 190 -15.448538 7 C py
Vector 72 Occ=0.000000D+00 E= 3.064505D-01
MO Center= 2.1D-02, -1.5D+00, 2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -38.874632 6 C px 189 -38.906212 7 C px
72 37.622544 3 C s 101 -37.757864 4 C s
73 35.294285 3 C px 102 35.413712 4 C px
159 34.143649 6 C s 188 -34.051762 7 C s
45 31.433103 2 C py 132 -31.341852 5 C py
Vector 73 Occ=0.000000D+00 E= 3.284456D-01
MO Center= 1.9D-02, 1.3D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.246840 6 C s 188 21.852084 7 C s
43 -14.702703 2 C s 130 -14.435569 5 C s
132 13.108051 5 C py 45 13.009889 2 C py
101 -10.600899 4 C s 72 -10.458159 3 C s
44 -8.184044 2 C px 73 8.214081 3 C px
Vector 74 Occ=0.000000D+00 E= 3.446318D-01
MO Center= 1.5D-02, -1.0D+00, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.355185 5 C s 188 20.543872 7 C s
43 20.391575 2 C s 159 -20.103894 6 C s
189 15.802518 7 C px 160 15.377368 6 C px
161 13.760389 6 C py 190 -13.210306 7 C py
74 -8.323974 3 C py 103 8.204824 4 C py
Vector 75 Occ=0.000000D+00 E= 3.538185D-01
MO Center= -6.4D-03, -3.7D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.049976 5 C s 188 -32.021730 7 C s
189 -23.208140 7 C px 160 -23.042833 6 C px
159 15.357401 6 C s 132 -12.743386 5 C py
45 11.211941 2 C py 101 -10.644044 4 C s
131 -7.931743 5 C px 102 7.674941 4 C px
Vector 76 Occ=0.000000D+00 E= 3.542311D-01
MO Center= 6.8D-02, 3.4D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.654010 2 C s 130 58.764047 5 C s
159 -37.456363 6 C s 188 -24.544456 7 C s
72 -22.914130 3 C s 101 -20.009993 4 C s
44 14.790828 2 C px 131 -12.090095 5 C px
14 -9.517899 1 O s 74 9.510724 3 C py
Vector 77 Occ=0.000000D+00 E= 3.587278D-01
MO Center= -4.2D-02, 8.6D-02, -1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.820533 2 C s 101 -12.050542 4 C s
102 11.774114 4 C px 73 11.701580 3 C px
130 -11.543021 5 C s 72 11.372395 3 C s
14 -10.428903 1 O s 217 10.139013 8 O s
132 -7.530933 5 C py 45 7.285489 2 C py
Vector 78 Occ=0.000000D+00 E= 3.632142D-01
MO Center= -5.0D-03, 6.1D-02, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.743799 1 O s 217 5.705428 8 O s
101 5.259625 4 C s 72 5.180525 3 C s
44 5.127272 2 C px 131 -5.042740 5 C px
73 -4.467421 3 C px 102 4.363395 4 C px
159 -2.808936 6 C s 188 -2.785744 7 C s
Vector 79 Occ=0.000000D+00 E= 3.911531D-01
MO Center= 1.6D-02, -8.4D-01, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.113522 6 C s 188 32.052402 7 C s
43 -18.330903 2 C s 130 -18.277977 5 C s
72 -17.937857 3 C s 101 -17.918017 4 C s
132 17.073745 5 C py 45 16.909739 2 C py
161 10.671950 6 C py 190 10.690577 7 C py
Vector 80 Occ=0.000000D+00 E= 4.188496D-01
MO Center= 5.2D-02, -2.5D-02, 6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.190788 2 C s 130 -43.623351 5 C s
159 -23.847574 6 C s 188 22.687054 7 C s
72 20.567023 3 C s 101 -19.909283 4 C s
189 19.589805 7 C px 160 19.118240 6 C px
102 17.851891 4 C px 73 17.272091 3 C px
Vector 81 Occ=0.000000D+00 E= 4.279182D-01
MO Center= -4.8D-02, -3.6D-01, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.771876 4 C s 72 14.527457 3 C s
188 -14.217316 7 C s 159 -12.903316 6 C s
45 -10.742713 2 C py 132 -10.743625 5 C py
14 7.982001 1 O s 44 7.967347 2 C px
217 7.507205 8 O s 131 -7.313563 5 C px
Vector 82 Occ=0.000000D+00 E= 4.472266D-01
MO Center= -1.0D-02, 6.7D-01, -2.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.421499 7 C s 159 21.302906 6 C s
101 -16.978005 4 C s 72 -16.801791 3 C s
132 11.060998 5 C py 45 10.955820 2 C py
97 6.203144 4 C s 68 6.143955 3 C s
130 -5.596503 5 C s 43 -5.294400 2 C s
Vector 83 Occ=0.000000D+00 E= 4.751544D-01
MO Center= -1.5D-02, 5.7D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.493485 3 C s 97 -8.441199 4 C s
72 -7.607754 3 C s 74 -7.487661 3 C py
103 7.450831 4 C py 101 7.366940 4 C s
188 7.299342 7 C s 159 -7.035548 6 C s
189 6.882443 7 C px 160 6.693837 6 C px
Vector 84 Occ=0.000000D+00 E= 4.796448D-01
MO Center= -3.1D-03, 5.8D-02, -6.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.295591 4 C s 72 29.113498 3 C s
43 -15.007411 2 C s 130 -14.711095 5 C s
45 -13.828482 2 C py 188 -13.858440 7 C s
132 -13.698558 5 C py 159 -13.748452 6 C s
73 -6.093461 3 C px 102 6.068972 4 C px
Vector 85 Occ=0.000000D+00 E= 4.886138D-01
MO Center= -4.9D-03, 1.7D-01, -2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.868615 4 C s 72 5.477972 3 C s
188 -4.304687 7 C s 159 -4.175262 6 C s
45 -3.260552 2 C py 132 -3.091220 5 C py
43 -2.180310 2 C s 130 -1.615130 5 C s
73 -1.489242 3 C px 133 -1.425286 5 C pz
Vector 86 Occ=0.000000D+00 E= 4.928027D-01
MO Center= 9.2D-03, 3.6D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.114465 2 C s 130 4.737094 5 C s
39 4.417433 2 C s 126 4.416666 5 C s
14 -4.126499 1 O s 217 -4.018332 8 O s
72 3.497505 3 C s 235 3.483321 9 H s
285 3.443709 14 H s 101 3.241917 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049547D-01
MO Center= -1.1D-03, -5.9D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.708085 6 C s 188 -11.644078 7 C s
43 -8.924992 2 C s 184 8.784516 7 C s
130 8.728352 5 C s 155 -8.757535 6 C s
161 -6.593854 6 C py 190 6.490402 7 C py
189 -5.613525 7 C px 160 -5.446380 6 C px
center of mass
--------------
x = 0.00049149 y = -0.02340099 z = 0.00093291
moments of inertia (a.u.)
------------------
334.210084169926 -11.923752901718 138.869160569584
-11.923752901718 1223.181694806785 5.109222861856
138.869160569584 5.109222861856 1525.253730798533
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.022933 -0.008936 -0.008936 -0.005060
1 0 1 0 1.014407 0.399194 0.399194 0.216019
1 0 0 1 -0.071952 -0.013337 -0.013337 -0.045279
2 2 0 0 -33.403733 -341.105627 -341.105627 648.807522
2 1 1 0 -0.085036 -3.067366 -3.067366 6.049697
2 1 0 1 -0.526212 37.087944 37.087944 -74.702099
2 0 2 0 -29.504810 -111.652929 -111.652929 193.801048
2 0 1 1 -0.246501 1.423970 1.423970 -3.094442
2 0 0 2 -37.440729 -23.055818 -23.055818 8.670907
Line search:
step= 1.00 grad=-2.6D-03 hess= 1.5D-03 energy= -382.822165 mode=downhill
new step= 0.83 predicted energy= -382.822210
--------
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 O 8.0000 -2.75174574 -0.10954253 0.30844364
2 C 6.0000 -1.38636819 -0.03003767 0.16187790
3 C 6.0000 -0.70957063 1.18234878 0.07593100
4 C 6.0000 0.67589210 1.20153527 -0.08310678
5 C 6.0000 1.38731015 0.00809053 -0.15669832
6 C 6.0000 0.70968370 -1.20225805 -0.06050830
7 C 6.0000 -0.67188593 -1.22151859 0.09787972
8 O 8.0000 2.75197209 -0.03347416 -0.32444691
9 H 1.0000 -3.12883031 0.77208304 0.29202429
10 H 1.0000 -1.25159905 2.11838579 0.13299891
11 H 1.0000 1.19124001 2.15211236 -0.14677464
12 H 1.0000 1.26541466 -2.12788333 -0.11366426
13 H 1.0000 -1.19998947 -2.16191545 0.16865250
14 H 1.0000 3.08936349 0.85706504 -0.43736288
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.7146503660
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0042000746 0.1789109086 -0.0376074093
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.50097E-07
Largest S eigenvalue : 5.77325E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.50D-07 5.77D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 2024.7
Time prior to 1st pass: 2024.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8221844193 -7.28D+02 1.25D-04 2.21D-04 2120.0
d= 0,ls=0.0,diis 2 -382.8222087458 -2.43D-05 1.54D-05 6.64D-06 2215.2
d= 0,ls=0.0,diis 3 -382.8222086495 9.63D-08 6.31D-06 9.32D-06 2310.5
Total DFT energy = -382.822208649545
One electron energy = -1202.863468224523
Coulomb energy = 527.374190458203
Exchange-Corr. energy = -52.047581249231
Nuclear repulsion energy = 344.714650366007
Numeric. integr. density = 58.000005304370
Total iterative time = 285.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017980D+01
MO Center= 3.7D-02, -1.2D+00, 1.7D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.404752 6 C s 175 -0.394534 7 C s
147 0.324149 6 C s 176 -0.315962 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065674D+00
MO Center= -8.8D-02, 7.4D-02, -5.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.364928 1 O s 209 0.352822 8 O s
10 0.244424 1 O s 213 0.235886 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064639D+00
MO Center= 8.2D-02, 7.7D-02, -2.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.366185 8 O s 6 0.354134 1 O s
213 -0.258632 8 O s 10 0.250564 1 O s
Vector 11 Occ=2.000000D+00 E=-8.593175D-01
MO Center= 1.8D-04, 2.7D-02, 4.0D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209654 3 C s 93 0.209617 4 C s
151 0.205484 6 C s 180 0.205421 7 C s
35 0.186174 2 C s 122 0.186191 5 C s
Vector 12 Occ=2.000000D+00 E=-7.617849D-01
MO Center= 3.7D-04, 3.7D-02, 6.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251555 3 C s 93 0.251234 4 C s
151 -0.249292 6 C s 180 -0.249000 7 C s
Vector 13 Occ=2.000000D+00 E=-7.432207D-01
MO Center= -7.2D-05, -2.1D-02, 2.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.281193 2 C s 122 -0.281155 5 C s
Vector 14 Occ=2.000000D+00 E=-6.399659D-01
MO Center= -3.9D-03, 2.7D-01, 6.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217995 3 C s 93 -0.218173 4 C s
151 0.167487 6 C s 180 -0.167556 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256495D-01
MO Center= 8.0D-04, -1.6D-01, -5.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208969 2 C s 122 0.208947 5 C s
7 0.151482 1 O px
Vector 16 Occ=2.000000D+00 E=-5.607672D-01
MO Center= -3.0D-03, 2.8D-01, -1.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.169486 6 C s 188 0.169588 7 C s
Vector 17 Occ=2.000000D+00 E=-5.433637D-01
MO Center= 3.3D-03, -2.8D-01, -8.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188021 1 O px 210 0.182362 8 O px
151 0.174115 6 C s 180 -0.174109 7 C s
43 -0.160787 2 C s 130 0.160112 5 C s
Vector 18 Occ=2.000000D+00 E=-5.020872D-01
MO Center= -3.4D-03, 2.2D-01, -6.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.175525 3 C px 94 -0.176135 4 C px
72 0.156353 3 C s 101 0.156594 4 C s
Vector 19 Occ=2.000000D+00 E=-4.589996D-01
MO Center= -5.7D-03, 4.7D-01, 3.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164086 2 C s 122 -0.164264 5 C s
Vector 20 Occ=2.000000D+00 E=-4.371804D-01
MO Center= -3.2D-03, 3.1D-01, 3.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.148129 6 C py 182 0.148822 7 C py
95 0.146676 4 C py 66 0.143386 3 C py
Vector 21 Occ=2.000000D+00 E=-4.251069D-01
MO Center= 1.6D-02, -4.3D-02, -6.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.177911 8 O pz 9 0.175498 1 O pz
38 0.156678 2 C pz 125 0.156126 5 C pz
216 0.151987 8 O pz 13 0.150460 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.168464D-01
MO Center= -2.1D-03, -9.6D-01, 2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.252313 6 C px 181 -0.247577 7 C px
148 0.178305 6 C px 177 -0.175395 7 C px
Vector 23 Occ=2.000000D+00 E=-4.145476D-01
MO Center= 3.3D-03, -3.7D-01, 1.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.187366 1 O py 211 -0.184797 8 O py
213 0.168099 8 O s 10 -0.167105 1 O s
Vector 24 Occ=2.000000D+00 E=-3.976992D-01
MO Center= -1.8D-03, -3.1D-02, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244975 1 O pz 212 -0.245949 8 O pz
13 0.215147 1 O pz 216 -0.216207 8 O pz
5 0.167560 1 O pz 208 -0.168273 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.732327D-01
MO Center= -4.1D-03, 2.2D-01, -8.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271124 6 C s 188 0.271828 7 C s
8 0.193024 1 O py 101 -0.190702 4 C s
72 -0.189698 3 C s 211 0.189378 8 O py
65 0.166799 3 C px 94 -0.165902 4 C px
45 0.155937 2 C py 132 0.155907 5 C py
Vector 26 Occ=2.000000D+00 E=-3.516117D-01
MO Center= 5.6D-03, -1.1D-01, 9.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.169559 2 C py 124 -0.169102 5 C py
Vector 27 Occ=2.000000D+00 E=-3.192615D-01
MO Center= 1.1D-03, 4.3D-02, -2.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235783 1 O pz 212 0.234998 8 O pz
13 0.214782 1 O pz 216 0.214176 8 O pz
5 0.161508 1 O pz 208 0.160981 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.657478D-01
MO Center= 2.1D-03, -8.4D-02, 7.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207050 6 C pz 183 -0.207020 7 C pz
67 0.194247 3 C pz 96 0.194212 4 C pz
158 -0.169667 6 C pz 187 -0.169630 7 C pz
71 0.162321 3 C pz 100 0.162522 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.158600D-01
MO Center= -1.3D-04, 1.5D-02, 2.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194939 2 C pz 125 0.194400 5 C pz
9 0.186283 1 O pz 212 -0.185196 8 O pz
13 0.182857 1 O pz 42 -0.181938 2 C pz
129 0.181481 5 C pz 216 -0.181837 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.531818D-02
MO Center= 1.0D-03, 4.7D-02, -7.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.555851 3 C pz 104 -0.532957 4 C pz
162 0.376878 6 C pz 191 -0.372470 7 C pz
71 0.301541 3 C pz 100 -0.302929 4 C pz
158 0.293313 6 C pz 187 -0.290669 7 C pz
67 0.201924 3 C pz 96 -0.202105 4 C pz
Vector 31 Occ=0.000000D+00 E=-1.562931D-02
MO Center= -5.0D-02, 2.2D+00, -8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.629550 2 C s 130 3.615864 5 C s
246 -1.732917 10 H s 256 -1.726734 11 H s
74 1.241153 3 C py 103 1.245429 4 C py
101 -0.893902 4 C s 72 -0.878459 3 C s
131 -0.679870 5 C px 44 0.666612 2 C px
Vector 32 Occ=0.000000D+00 E=-9.797529D-03
MO Center= -2.3D-02, 1.5D+00, -8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.927730 5 C s 43 1.912757 2 C s
159 -1.445248 6 C s 188 1.449742 7 C s
246 -1.330426 10 H s 256 1.333984 11 H s
74 1.061322 3 C py 103 -1.065700 4 C py
236 -1.018701 9 H s 286 1.020768 14 H s
Vector 33 Occ=0.000000D+00 E= 5.171303D-03
MO Center= 6.8D-03, 4.6D-02, 7.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.960015 7 C s 159 0.923531 6 C s
130 -0.902915 5 C s 43 -0.831921 2 C s
133 -0.633452 5 C pz 46 -0.541111 2 C pz
44 -0.463686 2 C px 42 -0.435632 2 C pz
129 -0.435986 5 C pz 132 0.427676 5 C py
Vector 34 Occ=0.000000D+00 E= 1.191207D-02
MO Center= 4.1D-02, -2.8D+00, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.877311 2 C s 130 3.870378 5 C s
266 -3.152676 12 H s 276 -3.154095 13 H s
72 -2.824613 3 C s 101 -2.836467 4 C s
190 -1.946174 7 C py 161 -1.896564 6 C py
160 1.750791 6 C px 189 -1.690983 7 C px
Vector 35 Occ=0.000000D+00 E= 1.679962D-02
MO Center= -3.7D-02, 2.0D+00, -8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.051464 6 C s 188 5.052047 7 C s
72 -4.169495 3 C s 101 -4.163410 4 C s
132 2.921226 5 C py 45 2.870189 2 C py
43 -2.801262 2 C s 130 -2.801629 5 C s
246 2.635132 10 H s 256 2.627227 11 H s
Vector 36 Occ=0.000000D+00 E= 3.793855D-02
MO Center= 1.7D-02, -1.2D+00, 3.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.526015 6 C px 189 5.440718 7 C px
266 -5.376632 12 H s 276 5.376895 13 H s
246 -4.772641 10 H s 256 4.773405 11 H s
45 -4.162219 2 C py 132 4.173975 5 C py
73 -3.721606 3 C px 102 -3.634664 4 C px
Vector 37 Occ=0.000000D+00 E= 5.210639D-02
MO Center= 1.5D-02, 1.5D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.623414 2 C s 130 15.614233 5 C s
159 -14.192526 6 C s 188 -14.196112 7 C s
44 6.859990 2 C px 131 -6.729327 5 C px
132 -4.067490 5 C py 45 -3.891352 2 C py
161 -3.454976 6 C py 190 -3.455497 7 C py
Vector 38 Occ=0.000000D+00 E= 5.815360D-02
MO Center= -9.5D-04, 6.4D-01, 3.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.817964 10 H s 256 -5.821539 11 H s
72 -4.862255 3 C s 101 4.858914 4 C s
74 -4.488029 3 C py 103 4.445667 4 C py
266 -3.411670 12 H s 276 3.406961 13 H s
130 3.277991 5 C s 43 -3.235253 2 C s
Vector 39 Occ=0.000000D+00 E= 6.516727D-02
MO Center= -3.3D-02, 6.6D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.249772 2 C s 130 1.149438 5 C s
159 -1.007456 6 C s 188 -0.956407 7 C s
104 -0.414739 4 C pz 131 -0.406320 5 C px
75 -0.393967 3 C pz 132 -0.380946 5 C py
45 -0.342727 2 C py 190 -0.317272 7 C py
Vector 40 Occ=0.000000D+00 E= 8.452810D-02
MO Center= -8.2D-02, 8.7D-01, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.320203 2 C s 130 6.159672 5 C s
72 -6.122358 3 C s 101 -5.798707 4 C s
132 4.296731 5 C py 188 4.260384 7 C s
45 4.225382 2 C py 159 3.854922 6 C s
103 2.638253 4 C py 74 2.475285 3 C py
Vector 41 Occ=0.000000D+00 E= 8.468710D-02
MO Center= 8.7D-02, 5.4D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.473850 4 C s 130 -3.075242 5 C s
159 -2.881442 6 C s 72 2.843347 3 C s
43 -2.811487 2 C s 45 -2.521288 2 C py
132 -2.287812 5 C py 188 -2.139521 7 C s
44 -1.459880 2 C px 74 -1.441266 3 C py
Vector 42 Occ=0.000000D+00 E= 8.707360D-02
MO Center= -9.8D-03, -5.2D-01, -4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.426958 7 C s 72 1.394297 3 C s
101 1.257287 4 C s 159 -1.254017 6 C s
132 -1.144321 5 C py 45 -1.044069 2 C py
43 -0.965460 2 C s 130 -0.923740 5 C s
75 -0.729076 3 C pz 162 0.711786 6 C pz
Vector 43 Occ=0.000000D+00 E= 9.045461D-02
MO Center= -4.1D-02, 1.3D+00, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.322003 7 C s 159 8.181731 6 C s
73 7.140414 3 C px 102 7.136920 4 C px
189 -6.658363 7 C px 160 -6.522327 6 C px
101 -6.450842 4 C s 72 6.393402 3 C s
161 -4.891840 6 C py 190 4.664059 7 C py
Vector 44 Occ=0.000000D+00 E= 1.047342D-01
MO Center= 1.9D-02, -9.9D-01, 1.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.776935 2 C s 130 19.763895 5 C s
72 -11.663561 3 C s 101 -11.681798 4 C s
159 -7.407561 6 C s 188 -7.398248 7 C s
131 -6.685235 5 C px 44 6.649663 2 C px
190 -5.180950 7 C py 161 -5.128023 6 C py
Vector 45 Occ=0.000000D+00 E= 1.104388D-01
MO Center= -2.9D-02, 2.2D+00, 1.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.124755 2 C s 130 26.137371 5 C s
159 -19.677877 6 C s 188 -19.694333 7 C s
44 7.795387 2 C px 131 -7.570954 5 C px
132 -7.490011 5 C py 45 -7.295619 2 C py
246 -6.618763 10 H s 256 -6.613820 11 H s
Vector 46 Occ=0.000000D+00 E= 1.155993D-01
MO Center= -2.5D-02, 4.5D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.202672 3 C px 102 18.271318 4 C px
72 17.516442 3 C s 101 -17.537388 4 C s
43 11.816047 2 C s 130 -11.843133 5 C s
45 9.784894 2 C py 132 -9.821047 5 C py
189 -7.573226 7 C px 160 -7.506254 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214308D-01
MO Center= 3.8D-02, -2.4D+00, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.985796 6 C s 188 6.963054 7 C s
266 -5.657337 12 H s 276 -5.657190 13 H s
160 5.091079 6 C px 189 -5.034407 7 C px
43 -4.991942 2 C s 130 -4.960474 5 C s
103 -3.345554 4 C py 74 -3.327765 3 C py
Vector 48 Occ=0.000000D+00 E= 1.301536D-01
MO Center= 3.2D-03, -6.1D-02, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.232218 2 C pz 133 3.203189 5 C pz
72 2.223652 3 C s 130 -2.137917 5 C s
101 1.723160 4 C s 43 -1.659823 2 C s
104 -1.608716 4 C pz 191 -1.597304 7 C pz
162 -1.520933 6 C pz 75 -1.496130 3 C pz
Vector 49 Occ=0.000000D+00 E= 1.358517D-01
MO Center= 4.4D-03, -1.8D-01, 9.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.000871 3 C pz 104 -2.587649 4 C pz
102 -2.197512 4 C px 191 -2.039149 7 C pz
72 -1.815464 3 C s 162 1.763528 6 C pz
101 1.535165 4 C s 132 1.472333 5 C py
160 1.458008 6 C px 73 -1.415352 3 C px
Vector 50 Occ=0.000000D+00 E= 1.373094D-01
MO Center= 4.2D-03, -1.1D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.377657 2 C py 132 2.384943 5 C py
43 -1.995124 2 C s 130 -1.995647 5 C s
72 1.774123 3 C s 101 1.755266 4 C s
73 1.740432 3 C px 102 -1.663928 4 C px
103 -1.618738 4 C py 74 -1.577725 3 C py
Vector 51 Occ=0.000000D+00 E= 1.395629D-01
MO Center= -1.0D-02, 8.0D-01, -1.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.341801 3 C s 101 25.415769 4 C s
43 -21.140209 2 C s 130 -21.029487 5 C s
132 -10.843386 5 C py 45 -10.763230 2 C py
188 -8.550472 7 C s 159 -8.497190 6 C s
102 7.224367 4 C px 73 -7.105353 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413196D-01
MO Center= -6.5D-03, 2.9D-01, -4.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.191607 6 C px 189 -14.145533 7 C px
45 13.075457 2 C py 132 -12.997608 5 C py
73 11.111457 3 C px 159 10.903930 6 C s
102 10.822180 4 C px 188 -10.859215 7 C s
103 8.847449 4 C py 246 8.890013 10 H s
Vector 53 Occ=0.000000D+00 E= 1.457603D-01
MO Center= -5.0D-03, -5.5D-02, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.170774 2 C pz 133 -5.080374 5 C pz
162 4.344802 6 C pz 104 4.247465 4 C pz
191 -4.249590 7 C pz 75 -4.095674 3 C pz
130 2.200829 5 C s 43 -1.656448 2 C s
72 -1.262097 3 C s 159 1.204542 6 C s
Vector 54 Occ=0.000000D+00 E= 1.548347D-01
MO Center= 3.0D-02, -1.7D+00, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.315626 3 C s 101 -17.317832 4 C s
160 -15.674778 6 C px 189 -15.589730 7 C px
102 15.394383 4 C px 73 15.169632 3 C px
159 11.442215 6 C s 188 -11.470183 7 C s
132 -10.838463 5 C py 45 10.756661 2 C py
Vector 55 Occ=0.000000D+00 E= 1.601576D-01
MO Center= 1.7D-03, 3.8D-01, 5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.083952 2 C s 130 -24.105207 5 C s
159 -17.527744 6 C s 188 17.519911 7 C s
189 11.080923 7 C px 160 10.942127 6 C px
72 9.286773 3 C s 101 -9.258591 4 C s
161 8.950252 6 C py 190 -8.644109 7 C py
Vector 56 Occ=0.000000D+00 E= 1.773820D-01
MO Center= 8.7D-03, -4.4D-01, -1.9D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.883506 3 C s 101 35.865215 4 C s
159 -30.454370 6 C s 188 -30.495904 7 C s
45 -20.871572 2 C py 132 -20.707621 5 C py
189 12.224893 7 C px 160 -12.136769 6 C px
74 -8.366676 3 C py 103 -8.220437 4 C py
Vector 57 Occ=0.000000D+00 E= 1.894855D-01
MO Center= 3.4D-03, -2.0D-01, 9.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.100753 2 C s 130 -7.027430 5 C s
162 -5.138843 6 C pz 104 -5.011583 4 C pz
101 -4.810468 4 C s 191 4.686387 7 C pz
73 4.539447 3 C px 133 4.505543 5 C pz
46 -4.457573 2 C pz 75 4.101681 3 C pz
Vector 58 Occ=0.000000D+00 E= 1.943979D-01
MO Center= -7.9D-03, 8.0D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.941794 3 C s 101 48.760587 4 C s
159 -42.476474 6 C s 188 -42.347205 7 C s
132 -30.015694 5 C py 45 -29.744947 2 C py
102 16.097203 4 C px 73 -15.770941 3 C px
161 -9.058129 6 C py 190 -8.966786 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958937D-01
MO Center= 6.0D-03, -2.9D-01, 4.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.567841 2 C s 130 -51.515792 5 C s
101 -31.518557 4 C s 72 31.207603 3 C s
102 30.428316 4 C px 73 30.121143 3 C px
188 19.553898 7 C s 159 -19.336778 6 C s
189 14.654888 7 C px 160 14.417267 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083920D-01
MO Center= 5.4D-03, 4.2D-02, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.337045 2 C s 130 69.585540 5 C s
188 -33.678257 7 C s 159 -33.325108 6 C s
101 -30.946419 4 C s 72 -30.779513 3 C s
44 18.663192 2 C px 131 -18.618505 5 C px
103 11.321757 4 C py 74 11.184126 3 C py
Vector 61 Occ=0.000000D+00 E= 2.124516D-01
MO Center= 9.0D-03, -6.1D-01, -4.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.042783 6 C s 188 -43.027053 7 C s
189 -36.754647 7 C px 160 -36.505394 6 C px
132 -26.499423 5 C py 45 26.345793 2 C py
43 -23.837230 2 C s 130 23.504342 5 C s
72 21.272635 3 C s 101 -21.016515 4 C s
Vector 62 Occ=0.000000D+00 E= 2.219681D-01
MO Center= -1.4D-02, 5.2D-01, 6.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -26.102657 4 C s 72 25.342713 3 C s
189 -23.417785 7 C px 159 23.136717 6 C s
160 -22.620296 6 C px 188 -20.017094 7 C s
73 18.475823 3 C px 102 18.486059 4 C px
45 17.483755 2 C py 132 -16.005801 5 C py
Vector 63 Occ=0.000000D+00 E= 2.253343D-01
MO Center= 6.6D-02, -4.9D-02, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.854537 7 C s 159 27.175964 6 C s
130 -20.461250 5 C s 43 -19.710553 2 C s
132 11.867552 5 C py 45 10.658939 2 C py
72 -7.141708 3 C s 44 -5.730383 2 C px
101 -5.529896 4 C s 161 5.538228 6 C py
Vector 64 Occ=0.000000D+00 E= 2.328627D-01
MO Center= -5.1D-02, 4.5D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 56.658731 6 C s 188 56.838644 7 C s
43 -44.463806 2 C s 130 -44.152656 5 C s
132 21.875647 5 C py 45 21.342072 2 C py
44 -12.393378 2 C px 131 12.021636 5 C px
161 11.149747 6 C py 190 10.869172 7 C py
Vector 65 Occ=0.000000D+00 E= 2.558008D-01
MO Center= 3.4D-04, 9.4D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -43.522042 4 C s 72 43.260310 3 C s
102 36.963578 4 C px 73 36.454013 3 C px
189 -22.431563 7 C px 159 21.948803 6 C s
160 -21.844135 6 C px 188 -21.863258 7 C s
45 21.365888 2 C py 132 -21.122883 5 C py
Vector 66 Occ=0.000000D+00 E= 2.625492D-01
MO Center= -9.5D-04, -1.7D-01, 6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.518511 7 C s 159 28.118686 6 C s
43 -17.776663 2 C s 130 -17.537043 5 C s
72 -15.560815 3 C s 101 -14.835927 4 C s
132 14.739768 5 C py 45 14.325037 2 C py
161 6.817203 6 C py 160 6.680222 6 C px
Vector 67 Occ=0.000000D+00 E= 2.745166D-01
MO Center= 8.2D-03, -5.2D-01, 5.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.574962 6 C s 188 -12.480092 7 C s
72 12.156806 3 C s 101 12.101871 4 C s
160 -9.078560 6 C px 189 9.039356 7 C px
45 -7.889829 2 C py 132 -7.857248 5 C py
73 -7.324129 3 C px 102 7.297432 4 C px
Vector 68 Occ=0.000000D+00 E= 2.840043D-01
MO Center= -1.3D-02, 1.3D+00, 3.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 34.510187 3 C px 102 34.602798 4 C px
101 -30.862391 4 C s 72 30.629833 3 C s
43 20.445580 2 C s 130 -20.315290 5 C s
45 19.334247 2 C py 132 -19.300900 5 C py
159 12.054883 6 C s 188 -11.936359 7 C s
Vector 69 Occ=0.000000D+00 E= 2.857188D-01
MO Center= -9.5D-03, -3.3D-02, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.443536 3 C s 73 7.129758 3 C px
101 -6.903890 4 C s 102 6.742426 4 C px
46 -5.071949 2 C pz 133 4.996079 5 C pz
130 -4.348938 5 C s 132 -4.031473 5 C py
160 -3.925138 6 C px 104 -3.784186 4 C pz
Vector 70 Occ=0.000000D+00 E= 2.969671D-01
MO Center= 6.9D-02, -5.4D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.227847 4 C s 72 40.069039 3 C s
188 -34.001079 7 C s 159 -30.842727 6 C s
132 -25.236460 5 C py 45 -24.538407 2 C py
43 -14.058124 2 C s 160 -11.975961 6 C px
130 -9.986863 5 C s 189 9.578120 7 C px
Vector 71 Occ=0.000000D+00 E= 2.974253D-01
MO Center= -6.6D-02, 5.2D-01, -9.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -42.247972 5 C s 43 41.061692 2 C s
159 -32.720959 6 C s 188 29.668404 7 C s
189 24.526170 7 C px 160 23.056703 6 C px
103 -18.743033 4 C py 74 18.364027 3 C py
161 15.982288 6 C py 190 -15.501667 7 C py
Vector 72 Occ=0.000000D+00 E= 3.064938D-01
MO Center= 2.2D-02, -1.5D+00, 2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -38.962286 6 C px 189 -38.982845 7 C px
72 36.996761 3 C s 101 -37.089618 4 C s
73 35.164275 3 C px 102 35.281879 4 C px
159 33.839198 6 C s 188 -33.795960 7 C s
45 31.649471 2 C py 132 -31.589254 5 C py
Vector 73 Occ=0.000000D+00 E= 3.284602D-01
MO Center= 1.8D-02, 1.4D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.505532 6 C s 188 22.107591 7 C s
43 -14.935188 2 C s 130 -14.652900 5 C s
132 13.198533 5 C py 45 13.127033 2 C py
101 -10.650942 4 C s 72 -10.519313 3 C s
44 -8.144240 2 C px 73 8.177704 3 C px
Vector 74 Occ=0.000000D+00 E= 3.443976D-01
MO Center= 1.4D-02, -1.0D+00, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.010585 5 C s 43 20.094332 2 C s
188 20.134050 7 C s 159 -19.716669 6 C s
189 15.576028 7 C px 160 15.156542 6 C px
161 13.683707 6 C py 190 -13.146940 7 C py
74 -8.374616 3 C py 103 8.263072 4 C py
Vector 75 Occ=0.000000D+00 E= 3.536340D-01
MO Center= 2.2D-02, -3.9D-01, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.884651 5 C s 188 -27.706640 7 C s
160 -23.284386 6 C px 189 -23.383455 7 C px
159 20.081940 6 C s 43 -13.836167 2 C s
132 -12.056872 5 C py 45 11.322162 2 C py
276 -6.714811 13 H s 101 -6.594058 4 C s
Vector 76 Occ=0.000000D+00 E= 3.545181D-01
MO Center= 4.3D-02, 3.6D-01, 3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 68.578008 2 C s 130 63.507605 5 C s
159 -34.763868 6 C s 188 -28.872944 7 C s
72 -22.690224 3 C s 101 -21.500817 4 C s
44 14.168010 2 C px 131 -12.813545 5 C px
14 -9.775834 1 O s 190 -9.678318 7 C py
Vector 77 Occ=0.000000D+00 E= 3.588253D-01
MO Center= -4.6D-02, 4.9D-02, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.023335 2 C s 101 -11.889771 4 C s
73 11.753809 3 C px 102 11.810798 4 C px
72 11.198995 3 C s 14 -10.205304 1 O s
217 9.896527 8 O s 130 -9.720478 5 C s
132 -8.148481 5 C py 45 7.897907 2 C py
Vector 78 Occ=0.000000D+00 E= 3.635203D-01
MO Center= -2.5D-03, 6.6D-02, 1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.759913 2 C px 131 -5.658633 5 C px
14 5.291574 1 O s 217 5.272935 8 O s
73 -4.668351 3 C px 102 4.560053 4 C px
159 -4.528739 6 C s 188 -4.466470 7 C s
101 4.431170 4 C s 72 4.369667 3 C s
Vector 79 Occ=0.000000D+00 E= 3.914893D-01
MO Center= 1.5D-02, -8.3D-01, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.906855 6 C s 188 31.885015 7 C s
72 -18.484346 3 C s 101 -18.468825 4 C s
43 -17.427024 2 C s 130 -17.412833 5 C s
132 17.216987 5 C py 45 17.077071 2 C py
161 10.577833 6 C py 190 10.598508 7 C py
Vector 80 Occ=0.000000D+00 E= 4.192152D-01
MO Center= 5.4D-02, -2.3D-02, 6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.816459 2 C s 130 -43.230248 5 C s
159 -23.394909 6 C s 188 22.189825 7 C s
72 20.803938 3 C s 101 -20.115235 4 C s
189 19.147868 7 C px 160 18.677473 6 C px
102 18.032319 4 C px 73 17.442266 3 C px
Vector 81 Occ=0.000000D+00 E= 4.280437D-01
MO Center= -5.0D-02, -3.7D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.915922 4 C s 72 14.610934 3 C s
188 -14.532273 7 C s 159 -13.183858 6 C s
45 -10.918862 2 C py 132 -10.894139 5 C py
14 7.959770 1 O s 44 7.990504 2 C px
217 7.463431 8 O s 131 -7.310313 5 C px
Vector 82 Occ=0.000000D+00 E= 4.472754D-01
MO Center= -1.0D-02, 6.9D-01, -2.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.832325 7 C s 159 21.696116 6 C s
101 -17.430095 4 C s 72 -17.240768 3 C s
132 11.369671 5 C py 45 11.277328 2 C py
97 6.211753 4 C s 68 6.147290 3 C s
130 -5.592894 5 C s 73 5.323929 3 C px
Vector 83 Occ=0.000000D+00 E= 4.745883D-01
MO Center= -1.7D-02, 5.7D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.437589 3 C s 97 -8.375761 4 C s
72 -8.107782 3 C s 74 -7.701722 3 C py
101 7.725245 4 C s 103 7.675619 4 C py
188 7.012280 7 C s 159 -6.639830 6 C s
189 6.630774 7 C px 160 6.472119 6 C px
Vector 84 Occ=0.000000D+00 E= 4.799725D-01
MO Center= -5.7D-04, 6.4D-02, -6.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.201088 4 C s 72 28.985880 3 C s
43 -14.950530 2 C s 130 -14.676308 5 C s
45 -13.830276 2 C py 188 -13.891422 7 C s
159 -13.818904 6 C s 132 -13.690066 5 C py
73 -6.023873 3 C px 102 5.996857 4 C px
Vector 85 Occ=0.000000D+00 E= 4.889001D-01
MO Center= -6.2D-03, 1.7D-01, -3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.999609 4 C s 72 5.597589 3 C s
188 -4.411890 7 C s 159 -4.295146 6 C s
45 -3.344251 2 C py 132 -3.163670 5 C py
43 -2.329315 2 C s 130 -1.768309 5 C s
73 -1.529663 3 C px 133 -1.423731 5 C pz
Vector 86 Occ=0.000000D+00 E= 4.924122D-01
MO Center= 1.0D-02, 3.5D-01, 7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.738078 2 C s 39 4.387624 2 C s
126 4.386059 5 C s 130 4.354859 5 C s
14 -4.089000 1 O s 217 -3.995371 8 O s
72 3.851768 3 C s 101 3.581539 4 C s
235 3.442583 9 H s 285 3.405488 14 H s
Vector 87 Occ=0.000000D+00 E= 5.041874D-01
MO Center= -1.3D-03, -5.7D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.312935 6 C s 188 -11.261255 7 C s
155 -8.816864 6 C s 184 8.835308 7 C s
43 -8.541256 2 C s 130 8.369496 5 C s
161 -6.507021 6 C py 190 6.406899 7 C py
189 -5.300679 7 C px 68 5.134980 3 C s
center of mass
--------------
x = 0.00050980 y = -0.02416618 z = 0.00109208
moments of inertia (a.u.)
------------------
335.123907327136 -11.844697642642 138.412599741640
-11.844697642642 1219.301273252850 5.109672955723
138.412599741640 5.109672955723 1522.389713866993
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.023041 -0.009420 -0.009420 -0.004200
1 0 1 0 1.014547 0.417818 0.417818 0.178911
1 0 0 1 -0.072625 -0.017509 -0.017509 -0.037607
2 2 0 0 -33.466645 -340.086909 -340.086909 646.707173
2 1 1 0 -0.087073 -3.046071 -3.046071 6.005069
2 1 0 1 -0.519804 36.966312 36.966312 -74.452428
2 0 2 0 -29.457444 -111.928375 -111.928375 194.399305
2 0 1 1 -0.250425 1.424317 1.424317 -3.099059
2 0 0 2 -37.446159 -23.044821 -23.044821 8.643483
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.200045 -0.207005 0.582874 -0.001563 0.002288 -0.000056
2 C -2.619856 -0.056763 0.305905 0.001108 -0.001969 0.000165
3 C -1.340894 2.234315 0.143489 -0.002168 0.000758 0.000257
4 C 1.277251 2.270572 -0.157049 0.002082 0.000972 -0.000262
5 C 2.621636 0.015289 -0.296117 -0.000996 -0.002375 0.000503
6 C 1.341108 -2.271938 -0.114344 0.003642 0.001350 -0.000529
7 C -1.269680 -2.308335 0.184966 -0.003632 0.000887 0.000267
8 O 5.200473 -0.063257 -0.613116 0.001449 0.002409 -0.000431
9 H -5.912632 1.459025 0.551846 0.000823 -0.001857 -0.000223
10 H -2.365179 4.003169 0.251331 0.000332 0.000253 0.000067
11 H 2.251117 4.066903 -0.277364 -0.000295 0.000252 0.000163
12 H 2.391287 -4.021116 -0.214794 -0.000289 -0.000557 0.000137
13 H -2.267651 -4.085428 0.318707 0.000321 -0.000493 0.000019
14 H 5.838050 1.619618 -0.826496 -0.000813 -0.001919 -0.000078
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.16 | 286.29 |
----------------------------------------
| WALL | 0.17 | 286.99 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -382.82220865 -1.1D-03 0.00303 0.00065 0.02699 0.08257 2627.1
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 1.37552 0.00068
2 Stretch 1 9 0.95902 -0.00203
3 Stretch 2 3 1.39116 0.00087
4 Stretch 2 7 1.39076 -0.00057
5 Stretch 3 4 1.39469 0.00177
6 Stretch 3 10 1.08315 0.00006
7 Stretch 4 5 1.39135 0.00101
8 Stretch 4 11 1.08316 0.00007
9 Stretch 5 6 1.39046 -0.00077
10 Stretch 5 8 1.37556 0.00068
11 Stretch 6 7 1.39075 0.00303
12 Stretch 6 12 1.08095 0.00032
13 Stretch 7 13 1.08086 0.00027
14 Stretch 8 14 0.95898 -0.00206
15 Bend 1 2 3 122.67456 -0.00038
16 Bend 1 2 7 117.73176 0.00032
17 Bend 2 1 9 109.59306 -0.00005
18 Bend 2 3 4 120.15317 -0.00011
19 Bend 2 3 10 120.42560 0.00027
20 Bend 2 7 6 120.24641 0.00002
21 Bend 2 7 13 119.42995 0.00027
22 Bend 3 2 7 119.59365 0.00006
23 Bend 3 4 5 120.14328 -0.00011
24 Bend 3 4 11 119.43324 -0.00016
25 Bend 4 3 10 119.42118 -0.00017
26 Bend 4 5 6 119.59135 0.00007
27 Bend 4 5 8 122.65872 -0.00041
28 Bend 5 4 11 120.42339 0.00027
29 Bend 5 6 7 120.26872 0.00006
30 Bend 5 6 12 119.43522 0.00027
31 Bend 5 8 14 109.59287 -0.00005
32 Bend 6 5 8 117.74988 0.00034
33 Bend 6 7 13 120.32326 -0.00029
34 Bend 7 6 12 120.29565 -0.00033
35 Torsion 1 2 3 4 -179.47975 0.00014
36 Torsion 1 2 3 10 0.60097 0.00010
37 Torsion 1 2 7 6 179.49195 -0.00013
38 Torsion 1 2 7 13 -0.28545 -0.00009
39 Torsion 2 3 4 5 0.00883 -0.00001
40 Torsion 2 3 4 11 -179.88146 -0.00004
41 Torsion 2 7 6 5 -0.02844 -0.00001
42 Torsion 2 7 6 12 -179.79504 0.00004
43 Torsion 3 2 1 9 2.94305 0.00008
44 Torsion 3 2 7 6 -0.45070 -0.00006
45 Torsion 3 2 7 13 179.77191 -0.00002
46 Torsion 3 4 5 6 -0.48718 -0.00006
47 Torsion 3 4 5 8 179.43455 -0.00016
48 Torsion 4 3 2 7 0.45994 0.00007
49 Torsion 4 5 6 7 0.49748 0.00007
50 Torsion 4 5 6 12 -179.73392 0.00002
51 Torsion 4 5 8 14 -3.82877 -0.00010
52 Torsion 5 4 3 10 179.92892 0.00003
53 Torsion 5 6 7 13 179.74695 -0.00005
54 Torsion 6 5 4 11 179.40201 -0.00003
55 Torsion 6 5 8 14 176.09431 -0.00020
56 Torsion 7 2 1 9 -176.99770 0.00015
57 Torsion 7 2 3 10 -179.45934 0.00003
58 Torsion 7 6 5 8 -179.42806 0.00016
59 Torsion 8 5 4 11 -0.67626 -0.00013
60 Torsion 8 5 6 12 0.34055 0.00011
61 Torsion 10 3 4 11 0.03863 0.00000
62 Torsion 12 6 7 13 -0.01965 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.44023E-07
Largest S eigenvalue : 5.78215E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.44D-07 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 2624.2
Time prior to 1st pass: 2624.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222252722 -7.28D+02 1.44D-04 2.38D-04 2719.4
d= 0,ls=0.0,diis 2 -382.8222554032 -3.01D-05 2.01D-05 1.62D-05 2814.6
d= 0,ls=0.0,diis 3 -382.8222537441 1.66D-06 1.24D-05 3.16D-05 2909.9
d= 0,ls=0.0,diis 4 -382.8222571246 -3.38D-06 2.50D-06 7.78D-07 3005.1
d= 0,ls=0.0,diis 5 -382.8222571896 -6.50D-08 8.39D-07 1.23D-07 3100.3
Total DFT energy = -382.822257189608
One electron energy = -1203.164203990509
Coulomb energy = 527.527401372541
Exchange-Corr. energy = -52.048892777626
Nuclear repulsion energy = 344.863438205987
Numeric. integr. density = 58.000005726204
Total iterative time = 476.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017917D+01
MO Center= 1.9D-02, -1.2D+00, 1.7D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.399744 6 C s 175 -0.399607 7 C s
147 0.320131 6 C s 176 -0.320021 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065305D+00
MO Center= -9.6D-02, 7.0D-02, -2.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.365580 1 O s 209 0.352276 8 O s
10 0.245034 1 O s 213 0.235633 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064259D+00
MO Center= 9.1D-02, 7.4D-02, -2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.366872 8 O s 6 0.353622 1 O s
213 -0.259202 8 O s 10 0.250335 1 O s
Vector 11 Occ=2.000000D+00 E=-8.596303D-01
MO Center= -1.2D-04, 2.9D-02, 2.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209889 3 C s 93 0.209873 4 C s
151 0.205301 6 C s 180 0.205298 7 C s
35 0.185728 2 C s 122 0.185709 5 C s
Vector 12 Occ=2.000000D+00 E=-7.621023D-01
MO Center= 1.4D-06, 3.3D-02, 4.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251157 3 C s 93 0.251149 4 C s
151 -0.249620 6 C s 180 -0.249648 7 C s
Vector 13 Occ=2.000000D+00 E=-7.429277D-01
MO Center= 1.3D-04, -1.7D-02, -3.3D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.281047 2 C s 122 -0.281032 5 C s
Vector 14 Occ=2.000000D+00 E=-6.399295D-01
MO Center= -4.8D-03, 2.7D-01, -2.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217517 3 C s 93 -0.217478 4 C s
151 0.167721 6 C s 180 -0.167533 7 C s
Vector 15 Occ=2.000000D+00 E=-6.255575D-01
MO Center= 2.1D-03, -1.6D-01, -4.5D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.209295 2 C s 122 0.209288 5 C s
7 0.151547 1 O px
Vector 16 Occ=2.000000D+00 E=-5.607656D-01
MO Center= -4.3D-03, 2.8D-01, -1.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.168010 6 C s 188 0.167936 7 C s
Vector 17 Occ=2.000000D+00 E=-5.428964D-01
MO Center= 4.2D-03, -2.9D-01, -6.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188509 1 O px 210 0.183139 8 O px
151 0.174213 6 C s 180 -0.174236 7 C s
43 -0.162444 2 C s 130 0.161818 5 C s
73 -0.150062 3 C px 102 -0.150207 4 C px
Vector 18 Occ=2.000000D+00 E=-5.022709D-01
MO Center= -3.6D-03, 2.3D-01, -1.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176270 3 C px 94 -0.176860 4 C px
72 0.157011 3 C s 101 0.157208 4 C s
Vector 19 Occ=2.000000D+00 E=-4.585950D-01
MO Center= -6.0D-03, 4.7D-01, 1.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164318 2 C s 122 -0.164416 5 C s
Vector 20 Occ=2.000000D+00 E=-4.369795D-01
MO Center= -3.2D-03, 2.9D-01, 2.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.149805 7 C py 153 0.149004 6 C py
95 0.146749 4 C py 66 0.143589 3 C py
Vector 21 Occ=2.000000D+00 E=-4.251956D-01
MO Center= 1.5D-02, -4.5D-02, -7.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.177804 8 O pz 9 0.175099 1 O pz
38 0.156643 2 C pz 125 0.155916 5 C pz
216 0.151938 8 O pz 13 0.150165 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.171278D-01
MO Center= 2.5D-03, -9.4D-01, 2.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.251636 6 C px 181 -0.246671 7 C px
148 0.178032 6 C px 177 -0.174947 7 C px
Vector 23 Occ=2.000000D+00 E=-4.143328D-01
MO Center= 4.0D-05, -3.7D-01, 1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189169 1 O py 211 -0.185568 8 O py
10 -0.167715 1 O s 213 0.167820 8 O s
Vector 24 Occ=2.000000D+00 E=-3.976825D-01
MO Center= -1.2D-03, -3.3D-02, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245087 1 O pz 212 -0.246280 8 O pz
216 -0.216515 8 O pz 13 0.215259 1 O pz
208 -0.168508 8 O pz 5 0.167648 1 O pz
Vector 25 Occ=2.000000D+00 E=-3.735551D-01
MO Center= -2.5D-03, 2.2D-01, -7.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.273035 6 C s 188 0.273480 7 C s
8 0.194253 1 O py 101 -0.193672 4 C s
72 -0.192503 3 C s 211 0.190779 8 O py
65 0.165904 3 C px 94 -0.165101 4 C px
45 0.157391 2 C py 132 0.157630 5 C py
Vector 26 Occ=2.000000D+00 E=-3.510130D-01
MO Center= 3.9D-03, -1.1D-01, 7.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170101 2 C py 124 -0.169622 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193879D-01
MO Center= 9.5D-04, 4.2D-02, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235845 1 O pz 212 0.235214 8 O pz
13 0.214847 1 O pz 216 0.214367 8 O pz
5 0.161560 1 O pz 208 0.161137 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659838D-01
MO Center= 1.9D-03, -8.7D-02, 6.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207335 6 C pz 183 -0.207351 7 C pz
67 0.193976 3 C pz 96 0.194018 4 C pz
158 -0.169716 6 C pz 187 -0.169687 7 C pz
71 0.161848 3 C pz 100 0.162102 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.155405D-01
MO Center= -1.7D-04, 1.7D-02, 1.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.195052 2 C pz 125 0.194625 5 C pz
9 0.186153 1 O pz 212 -0.185223 8 O pz
13 0.182833 1 O pz 42 -0.182148 2 C pz
129 0.181979 5 C pz 216 -0.181927 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.460863D-02
MO Center= 8.3D-04, 4.4D-02, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.558730 3 C pz 104 -0.537202 4 C pz
162 0.382018 6 C pz 191 -0.376959 7 C pz
71 0.301397 3 C pz 100 -0.302474 4 C pz
158 0.294316 6 C pz 187 -0.291419 7 C pz
154 0.202561 6 C pz 183 -0.202718 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.573708D-02
MO Center= -4.8D-02, 2.2D+00, -8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.605885 2 C s 130 3.594322 5 C s
246 -1.720641 10 H s 256 -1.714961 11 H s
74 1.234125 3 C py 103 1.237041 4 C py
101 -0.894592 4 C s 72 -0.885510 3 C s
131 -0.670236 5 C px 44 0.657009 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002165D-02
MO Center= -2.4D-02, 1.5D+00, -8.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.932754 2 C s 130 -1.936828 5 C s
159 -1.443811 6 C s 188 1.440921 7 C s
246 -1.323373 10 H s 256 1.325352 11 H s
74 1.066557 3 C py 103 -1.068898 4 C py
236 -1.015863 9 H s 286 1.018029 14 H s
Vector 33 Occ=0.000000D+00 E= 5.346274D-03
MO Center= 6.5D-03, 4.8D-02, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.908918 7 C s 130 -0.876193 5 C s
159 0.878245 6 C s 43 -0.807505 2 C s
133 -0.630730 5 C pz 46 -0.542104 2 C pz
44 -0.447103 2 C px 42 -0.436244 2 C pz
129 -0.436917 5 C pz 132 0.397992 5 C py
Vector 34 Occ=0.000000D+00 E= 1.199769D-02
MO Center= 4.1D-02, -2.8D+00, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.875298 2 C s 130 3.868072 5 C s
266 -3.158195 12 H s 276 -3.158724 13 H s
72 -2.872063 3 C s 101 -2.878740 4 C s
190 -1.939131 7 C py 161 -1.890997 6 C py
160 1.767539 6 C px 189 -1.709127 7 C px
Vector 35 Occ=0.000000D+00 E= 1.669805D-02
MO Center= -3.7D-02, 2.0D+00, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.061828 6 C s 188 5.056182 7 C s
72 -4.121835 3 C s 101 -4.120911 4 C s
132 2.912073 5 C py 43 -2.890535 2 C s
130 -2.889852 5 C s 45 2.853552 2 C py
246 2.650673 10 H s 256 2.644261 11 H s
Vector 36 Occ=0.000000D+00 E= 3.798639D-02
MO Center= 1.6D-02, -1.2D+00, 3.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.598580 6 C px 189 5.514694 7 C px
266 -5.376648 12 H s 276 5.376312 13 H s
246 -4.787816 10 H s 256 4.787494 11 H s
45 -4.217048 2 C py 132 4.226499 5 C py
73 -3.788116 3 C px 102 -3.700016 4 C px
Vector 37 Occ=0.000000D+00 E= 5.214866D-02
MO Center= 1.2D-02, 1.4D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.583504 2 C s 130 15.573677 5 C s
159 -14.107162 6 C s 188 -14.083816 7 C s
44 6.852028 2 C px 131 -6.726903 5 C px
132 -4.027992 5 C py 45 -3.827121 2 C py
161 -3.439340 6 C py 190 -3.424919 7 C py
Vector 38 Occ=0.000000D+00 E= 5.815736D-02
MO Center= -1.7D-03, 6.3D-01, 3.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.817190 10 H s 256 -5.820062 11 H s
72 -4.827619 3 C s 101 4.822527 4 C s
74 -4.475627 3 C py 103 4.434015 4 C py
266 -3.434534 12 H s 276 3.429560 13 H s
130 3.246318 5 C s 43 -3.204952 2 C s
Vector 39 Occ=0.000000D+00 E= 6.514973D-02
MO Center= -3.1D-02, 6.6D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.253352 2 C s 130 1.170210 5 C s
159 -1.000396 6 C s 188 -0.949313 7 C s
104 -0.413761 4 C pz 131 -0.410832 5 C px
75 -0.391109 3 C pz 132 -0.362359 5 C py
45 -0.332615 2 C py 44 0.317811 2 C px
Vector 40 Occ=0.000000D+00 E= 8.445245D-02
MO Center= -4.4D-02, 1.0D+00, -2.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.713852 3 C s 43 6.637925 2 C s
101 -6.582778 4 C s 130 6.594193 5 C s
188 4.893824 7 C s 45 4.855575 2 C py
132 4.846628 5 C py 159 4.750588 6 C s
103 2.854084 4 C py 74 2.762642 3 C py
Vector 41 Occ=0.000000D+00 E= 8.475844D-02
MO Center= 4.7D-02, 4.2D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.669670 4 C s 159 -1.614370 6 C s
75 1.456991 3 C pz 104 -1.336579 4 C pz
45 -1.202359 2 C py 130 -1.110736 5 C s
72 1.006450 3 C s 132 -0.995670 5 C py
44 -0.943443 2 C px 43 -0.937659 2 C s
Vector 42 Occ=0.000000D+00 E= 8.710427D-02
MO Center= -8.6D-03, -5.3D-01, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.330221 7 C s 72 1.252768 3 C s
159 -1.144149 6 C s 101 1.103980 4 C s
132 -1.039868 5 C py 45 -0.932254 2 C py
43 -0.810437 2 C s 130 -0.764844 5 C s
75 -0.728965 3 C pz 162 0.713733 6 C pz
Vector 43 Occ=0.000000D+00 E= 9.030486D-02
MO Center= -3.8D-02, 1.3D+00, -1.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.388479 7 C s 159 8.313631 6 C s
73 7.160306 3 C px 102 7.155525 4 C px
189 -6.717115 7 C px 160 -6.574063 6 C px
101 -6.504809 4 C s 72 6.464558 3 C s
161 -4.921038 6 C py 190 4.710515 7 C py
Vector 44 Occ=0.000000D+00 E= 1.047941D-01
MO Center= 1.8D-02, -1.0D+00, 1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.808248 2 C s 130 19.801847 5 C s
72 -11.747448 3 C s 101 -11.739439 4 C s
159 -7.349508 6 C s 188 -7.324075 7 C s
131 -6.727366 5 C px 44 6.691832 2 C px
190 -5.159421 7 C py 161 -5.123821 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105453D-01
MO Center= -3.0D-02, 2.2D+00, -7.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.097382 2 C s 130 26.118882 5 C s
159 -19.744572 6 C s 188 -19.710189 7 C s
44 7.837406 2 C px 131 -7.607782 5 C px
132 -7.544406 5 C py 45 -7.323718 2 C py
246 -6.658185 10 H s 256 -6.643249 11 H s
Vector 46 Occ=0.000000D+00 E= 1.154589D-01
MO Center= -2.4D-02, 4.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.158744 3 C px 102 18.236676 4 C px
72 17.573795 3 C s 101 -17.586340 4 C s
43 11.830962 2 C s 130 -11.845552 5 C s
45 9.746193 2 C py 132 -9.788945 5 C py
189 -7.587229 7 C px 160 -7.522175 6 C px
Vector 47 Occ=0.000000D+00 E= 1.215074D-01
MO Center= 3.7D-02, -2.4D+00, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.007898 6 C s 188 6.985168 7 C s
266 -5.673227 12 H s 276 -5.675392 13 H s
160 5.141152 6 C px 189 -5.071124 7 C px
43 -4.939312 2 C s 130 -4.920689 5 C s
103 -3.319633 4 C py 74 -3.302347 3 C py
Vector 48 Occ=0.000000D+00 E= 1.301715D-01
MO Center= 2.9D-03, -5.8D-02, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.230732 2 C pz 133 3.208027 5 C pz
72 2.059935 3 C s 130 -1.950062 5 C s
104 -1.607348 4 C pz 191 -1.592549 7 C pz
101 1.580253 4 C s 162 -1.525682 6 C pz
75 -1.500180 3 C pz 43 -1.481513 2 C s
Vector 49 Occ=0.000000D+00 E= 1.360085D-01
MO Center= 4.3D-03, -1.8D-01, 8.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.997395 3 C pz 104 -2.629414 4 C pz
102 -2.013224 4 C px 191 -2.020192 7 C pz
162 1.773772 6 C pz 72 -1.668127 3 C s
101 1.339211 4 C s 132 1.326258 5 C py
160 1.324707 6 C px 73 -1.213824 3 C px
Vector 50 Occ=0.000000D+00 E= 1.374344D-01
MO Center= 4.1D-03, -1.1D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.464747 5 C py 45 2.452044 2 C py
43 -1.787592 2 C s 73 1.788353 3 C px
130 -1.786876 5 C s 102 -1.718605 4 C px
103 -1.584152 4 C py 72 1.572381 3 C s
101 1.553292 4 C s 74 -1.543120 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393512D-01
MO Center= -1.1D-02, 8.1D-01, -2.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.509120 3 C s 101 25.544430 4 C s
43 -21.365816 2 C s 130 -21.275328 5 C s
132 -10.806006 5 C py 45 -10.741576 2 C py
188 -8.464981 7 C s 159 -8.403132 6 C s
102 7.259701 4 C px 73 -7.134060 3 C px
Vector 52 Occ=0.000000D+00 E= 1.414012D-01
MO Center= -6.5D-03, 3.0D-01, -4.8D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.350134 6 C px 189 -14.291567 7 C px
45 13.269409 2 C py 132 -13.197488 5 C py
73 11.440374 3 C px 102 11.152686 4 C px
159 11.092737 6 C s 188 -11.044657 7 C s
246 8.931014 10 H s 256 -8.924895 11 H s
Vector 53 Occ=0.000000D+00 E= 1.460684D-01
MO Center= -4.4D-03, -5.3D-02, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.212650 2 C pz 133 -5.124012 5 C pz
162 4.417664 6 C pz 104 4.274104 4 C pz
191 -4.294150 7 C pz 75 -4.159786 3 C pz
130 2.056112 5 C s 43 -1.591340 2 C s
159 1.214330 6 C s 188 -1.164364 7 C s
Vector 54 Occ=0.000000D+00 E= 1.550215D-01
MO Center= 3.0D-02, -1.7D+00, 5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.438486 3 C s 101 -17.445971 4 C s
160 -15.887957 6 C px 189 -15.806947 7 C px
102 15.482822 4 C px 73 15.269824 3 C px
159 11.807154 6 C s 188 -11.767093 7 C s
132 -10.915432 5 C py 45 10.858140 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603424D-01
MO Center= 7.6D-04, 3.9D-01, 4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.091061 2 C s 130 -24.076667 5 C s
159 -17.548182 6 C s 188 17.516298 7 C s
189 11.045204 7 C px 160 10.890356 6 C px
72 9.180175 3 C s 101 -9.165044 4 C s
161 9.006044 6 C py 190 -8.706865 7 C py
Vector 56 Occ=0.000000D+00 E= 1.773168D-01
MO Center= 8.2D-03, -4.4D-01, 2.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.772169 3 C s 101 35.747613 4 C s
159 -30.497031 6 C s 188 -30.509858 7 C s
45 -20.823668 2 C py 132 -20.667725 5 C py
189 12.215220 7 C px 160 -12.116347 6 C px
74 -8.313304 3 C py 103 -8.171201 4 C py
Vector 57 Occ=0.000000D+00 E= 1.898566D-01
MO Center= 2.7D-03, -2.0D-01, 9.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.047673 2 C s 130 -6.919090 5 C s
162 -5.113836 6 C pz 104 -4.986998 4 C pz
191 4.664455 7 C pz 101 -4.621058 4 C s
133 4.475829 5 C pz 73 4.448768 3 C px
46 -4.420659 2 C pz 75 4.088994 3 C pz
Vector 58 Occ=0.000000D+00 E= 1.944373D-01
MO Center= -7.7D-03, 8.1D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.726070 3 C s 101 48.551580 4 C s
159 -42.199171 6 C s 188 -42.026954 7 C s
132 -29.842582 5 C py 45 -29.554739 2 C py
102 16.143288 4 C px 73 -15.795319 3 C px
161 -9.017655 6 C py 190 -8.917334 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958820D-01
MO Center= 5.9D-03, -2.9D-01, 4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.394908 2 C s 130 -52.262069 5 C s
101 -31.863741 4 C s 72 31.510201 3 C s
102 30.702629 4 C px 73 30.384958 3 C px
188 19.771405 7 C s 159 -19.586237 6 C s
189 14.852934 7 C px 160 14.617155 6 C px
Vector 60 Occ=0.000000D+00 E= 2.082808D-01
MO Center= 3.5D-03, 4.7D-02, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.233207 2 C s 130 69.439085 5 C s
159 -32.652410 6 C s 188 -32.768129 7 C s
72 -31.542278 3 C s 101 -31.491371 4 C s
44 18.610886 2 C px 131 -18.576785 5 C px
103 11.401347 4 C py 74 11.303008 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126112D-01
MO Center= 8.9D-03, -6.1D-01, -3.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.625129 6 C s 188 -43.627632 7 C s
189 -37.197784 7 C px 160 -36.910453 6 C px
45 26.716773 2 C py 132 -26.845065 5 C py
43 -23.845996 2 C s 130 23.672381 5 C s
72 21.876637 3 C s 101 -21.732766 4 C s
Vector 62 Occ=0.000000D+00 E= 2.222592D-01
MO Center= -1.4D-02, 5.1D-01, 8.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.904585 4 C s 72 25.132492 3 C s
189 -23.253621 7 C px 159 22.964372 6 C s
160 -22.491397 6 C px 188 -20.112065 7 C s
73 18.236033 3 C px 102 18.262088 4 C px
45 17.266542 2 C py 132 -15.874133 5 C py
Vector 63 Occ=0.000000D+00 E= 2.255755D-01
MO Center= 6.4D-02, -4.9D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.732244 7 C s 159 26.062492 6 C s
130 -19.328779 5 C s 43 -18.559853 2 C s
132 11.542707 5 C py 45 10.285551 2 C py
72 -7.174060 3 C s 101 -5.616337 4 C s
44 -5.450724 2 C px 160 5.354380 6 C px
Vector 64 Occ=0.000000D+00 E= 2.326612D-01
MO Center= -4.8D-02, 3.7D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 57.556272 6 C s 188 57.703277 7 C s
43 -45.228147 2 C s 130 -44.941829 5 C s
132 22.261888 5 C py 45 21.616346 2 C py
44 -12.626664 2 C px 131 12.233569 5 C px
161 11.362662 6 C py 190 11.012484 7 C py
Vector 65 Occ=0.000000D+00 E= 2.553988D-01
MO Center= -2.2D-03, 9.2D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.853173 3 C s 101 -44.013133 4 C s
102 37.292661 4 C px 73 36.769221 3 C px
189 -23.071031 7 C px 159 22.853368 6 C s
188 -22.784801 7 C s 160 -22.508845 6 C px
45 21.693363 2 C py 132 -21.489177 5 C py
Vector 66 Occ=0.000000D+00 E= 2.630448D-01
MO Center= 2.4D-03, -1.7D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.031143 7 C s 159 28.782364 6 C s
43 -17.295783 2 C s 130 -17.170372 5 C s
72 -16.394044 3 C s 101 -15.954086 4 C s
132 15.202164 5 C py 45 14.878344 2 C py
160 6.929477 6 C px 189 -6.848453 7 C px
Vector 67 Occ=0.000000D+00 E= 2.744205D-01
MO Center= 7.2D-03, -5.4D-01, 3.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.751046 3 C s 101 11.769503 4 C s
159 -11.805791 6 C s 188 -11.738008 7 C s
160 -8.999249 6 C px 189 8.926601 7 C px
45 -7.498472 2 C py 132 -7.448234 5 C py
73 -7.231129 3 C px 102 7.142612 4 C px
Vector 68 Occ=0.000000D+00 E= 2.841782D-01
MO Center= -1.2D-02, 1.2D+00, 2.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 34.272955 3 C px 102 34.424508 4 C px
101 -30.758374 4 C s 72 30.493237 3 C s
43 20.377331 2 C s 130 -20.193871 5 C s
45 19.233877 2 C py 132 -19.192750 5 C py
159 12.112200 6 C s 188 -12.003515 7 C s
Vector 69 Occ=0.000000D+00 E= 2.857275D-01
MO Center= -1.2D-02, -2.1D-02, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.007459 3 C s 73 9.120019 3 C px
102 8.714559 4 C px 101 -8.551476 4 C s
132 -5.309107 5 C py 46 -5.047897 2 C pz
133 5.017113 5 C pz 130 -4.970247 5 C s
160 -4.840491 6 C px 188 -4.831487 7 C s
Vector 70 Occ=0.000000D+00 E= 2.970439D-01
MO Center= 2.9D-02, -5.5D-01, -7.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.174253 4 C s 72 40.901624 3 C s
188 -33.089648 7 C s 159 -32.084699 6 C s
132 -25.156382 5 C py 45 -24.935995 2 C py
43 -12.877730 2 C s 130 -11.649490 5 C s
160 -11.242042 6 C px 189 10.480722 7 C px
Vector 71 Occ=0.000000D+00 E= 2.979926D-01
MO Center= -2.6D-02, 5.4D-01, -8.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -41.802119 5 C s 43 41.469126 2 C s
159 -31.129787 6 C s 188 30.199782 7 C s
189 23.580561 7 C px 160 22.809749 6 C px
74 18.839784 3 C py 103 -18.787988 4 C py
161 15.986358 6 C py 190 -15.401645 7 C py
Vector 72 Occ=0.000000D+00 E= 3.072312D-01
MO Center= 2.1D-02, -1.5D+00, 2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -39.597636 6 C px 189 -39.638543 7 C px
72 37.155566 3 C s 101 -37.252134 4 C s
73 35.276177 3 C px 102 35.394515 4 C px
159 34.780733 6 C s 188 -34.693459 7 C s
45 31.966661 2 C py 132 -31.892144 5 C py
Vector 73 Occ=0.000000D+00 E= 3.287268D-01
MO Center= 1.8D-02, 1.5D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.365457 6 C s 188 21.995364 7 C s
43 -15.132346 2 C s 130 -14.883765 5 C s
132 13.099326 5 C py 45 12.962082 2 C py
101 -10.396354 4 C s 72 -10.258023 3 C s
44 -8.236787 2 C px 73 8.205199 3 C px
Vector 74 Occ=0.000000D+00 E= 3.450653D-01
MO Center= 1.5D-02, -1.1D+00, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.267507 5 C s 188 21.507600 7 C s
43 21.231938 2 C s 159 -21.022746 6 C s
189 16.809840 7 C px 160 16.377744 6 C px
161 13.872046 6 C py 190 -13.280018 7 C py
74 -8.165966 3 C py 103 8.027130 4 C py
Vector 75 Occ=0.000000D+00 E= 3.542988D-01
MO Center= 9.4D-02, 2.7D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 69.711134 5 C s 43 52.010223 2 C s
188 -38.718434 7 C s 101 -21.563335 4 C s
159 -20.042370 6 C s 72 -19.029617 3 C s
131 -14.141223 5 C px 44 10.887513 2 C px
217 -10.153373 8 O s 103 9.383861 4 C py
Vector 76 Occ=0.000000D+00 E= 3.546007D-01
MO Center= -4.8D-02, -2.3D-01, 2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.809042 2 C s 159 -34.489297 6 C s
160 21.041936 6 C px 189 20.932717 7 C px
72 -12.102858 3 C s 45 -11.514694 2 C py
44 9.681925 2 C px 132 9.280771 5 C py
188 8.496924 7 C s 266 -6.991166 12 H s
Vector 77 Occ=0.000000D+00 E= 3.591238D-01
MO Center= -3.1D-02, 4.8D-02, -6.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.026723 3 C px 101 -12.004392 4 C s
102 12.051033 4 C px 43 11.699164 2 C s
72 11.500243 3 C s 14 -10.092528 1 O s
130 -10.050573 5 C s 217 9.874893 8 O s
132 -8.355627 5 C py 45 8.152562 2 C py
Vector 78 Occ=0.000000D+00 E= 3.636593D-01
MO Center= -2.7D-03, 6.3D-02, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.600638 1 O s 217 5.577878 8 O s
44 5.172993 2 C px 131 -5.105261 5 C px
101 4.798404 4 C s 72 4.756887 3 C s
73 -4.443126 3 C px 102 4.376713 4 C px
159 -2.780839 6 C s 188 -2.782859 7 C s
Vector 79 Occ=0.000000D+00 E= 3.918772D-01
MO Center= 1.7D-02, -8.3D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.696498 6 C s 188 31.579756 7 C s
72 -18.156090 3 C s 101 -18.125599 4 C s
43 -17.626854 2 C s 130 -17.503952 5 C s
132 17.042060 5 C py 45 16.857540 2 C py
161 10.564142 6 C py 190 10.588755 7 C py
Vector 80 Occ=0.000000D+00 E= 4.198408D-01
MO Center= 5.7D-02, -2.1D-02, 6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.142742 2 C s 130 -43.614414 5 C s
159 -23.499834 6 C s 188 22.315561 7 C s
72 20.828764 3 C s 101 -20.106754 4 C s
189 19.284942 7 C px 160 18.821842 6 C px
102 18.084239 4 C px 73 17.469983 3 C px
Vector 81 Occ=0.000000D+00 E= 4.279065D-01
MO Center= -5.3D-02, -3.7D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.000106 4 C s 72 14.666365 3 C s
188 -14.423889 7 C s 159 -13.038638 6 C s
45 -10.887337 2 C py 132 -10.873366 5 C py
14 7.971121 1 O s 44 7.999484 2 C px
217 7.461893 8 O s 131 -7.316173 5 C px
Vector 82 Occ=0.000000D+00 E= 4.472241D-01
MO Center= -1.1D-02, 6.8D-01, -2.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.632718 7 C s 159 21.513294 6 C s
101 -17.223930 4 C s 72 -17.041956 3 C s
132 11.239701 5 C py 45 11.120638 2 C py
97 6.215699 4 C s 68 6.164729 3 C s
130 -5.599751 5 C s 43 -5.287055 2 C s
Vector 83 Occ=0.000000D+00 E= 4.752042D-01
MO Center= -1.2D-02, 5.7D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.454971 3 C s 97 -8.416367 4 C s
72 -7.855845 3 C s 101 7.737599 4 C s
74 -7.607356 3 C py 103 7.544632 4 C py
188 7.213272 7 C s 159 -7.062301 6 C s
189 6.867512 7 C px 160 6.656207 6 C px
Vector 84 Occ=0.000000D+00 E= 4.802441D-01
MO Center= -4.8D-03, 7.9D-02, -6.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.848224 3 C s 101 28.992431 4 C s
43 -15.233068 2 C s 130 -14.926843 5 C s
45 -13.640502 2 C py 188 -13.622548 7 C s
132 -13.509208 5 C py 159 -13.479777 6 C s
73 -5.984958 3 C px 102 5.967384 4 C px
Vector 85 Occ=0.000000D+00 E= 4.889223D-01
MO Center= -5.2D-03, 1.8D-01, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.608127 4 C s 72 5.224581 3 C s
188 -3.977553 7 C s 159 -3.856661 6 C s
45 -3.071407 2 C py 132 -2.906538 5 C py
43 -2.256925 2 C s 130 -1.709912 5 C s
133 -1.433234 5 C pz 73 -1.406080 3 C px
Vector 86 Occ=0.000000D+00 E= 4.924958D-01
MO Center= 8.7D-03, 3.4D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.943483 3 C s 101 4.729038 4 C s
39 4.418989 2 C s 126 4.417085 5 C s
43 4.289890 2 C s 14 -4.048470 1 O s
130 3.945994 5 C s 217 -3.944090 8 O s
235 3.445119 9 H s 285 3.410125 14 H s
Vector 87 Occ=0.000000D+00 E= 5.046279D-01
MO Center= -5.4D-04, -5.5D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.404838 6 C s 188 -11.312120 7 C s
155 -8.704086 6 C s 184 8.734316 7 C s
43 -8.365775 2 C s 130 8.185874 5 C s
161 -6.494442 6 C py 190 6.399380 7 C py
189 -5.402636 7 C px 68 5.261037 3 C s
center of mass
--------------
x = 0.00045784 y = -0.02461371 z = 0.00068363
moments of inertia (a.u.)
------------------
334.709759866666 -11.825633891475 138.335886564602
-11.825633891475 1218.241907194653 5.177005200153
138.335886564602 5.177005200153 1520.947232788475
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.022527 -0.007968 -0.007968 -0.006592
1 0 1 0 1.016069 0.430792 0.430792 0.154485
1 0 0 1 -0.069737 -0.006649 -0.006649 -0.056438
2 2 0 0 -33.367024 -339.822659 -339.822659 646.278293
2 1 1 0 -0.083607 -3.041077 -3.041077 5.998548
2 1 0 1 -0.528182 36.947734 36.947734 -74.423650
2 0 2 0 -29.499555 -111.810756 -111.810756 194.121956
2 0 1 1 -0.238068 1.444597 1.444597 -3.127262
2 0 0 2 -37.437389 -23.035722 -23.035722 8.634055
Line search:
step= 1.00 grad=-8.4D-05 hess= 3.5D-05 energy= -382.822257 mode=downhill
new step= 1.19 predicted energy= -382.822258
--------
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 O 8.0000 -2.74995725 -0.11297954 0.31111862
2 C 6.0000 -1.38578075 -0.02826511 0.16083989
3 C 6.0000 -0.70857057 1.18233224 0.07347158
4 C 6.0000 0.67435590 1.20143830 -0.08535615
5 C 6.0000 1.38640208 0.01001207 -0.15792992
6 C 6.0000 0.70741349 -1.20081869 -0.06202572
7 C 6.0000 -0.67006834 -1.21985050 0.09623335
8 O 8.0000 2.75090368 -0.03700679 -0.32157340
9 H 1.0000 -3.13265977 0.76962052 0.29809872
10 H 1.0000 -1.25256446 2.11699998 0.13057475
11 H 1.0000 1.19157182 2.15070294 -0.14950826
12 H 1.0000 1.26565853 -2.12397993 -0.11503131
13 H 1.0000 -1.20056695 -2.15799261 0.16801792
14 H 1.0000 3.09474947 0.85477816 -0.43168421
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.8916766474
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0070468648 0.1499087172 -0.0600412494
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42881E-07
Largest S eigenvalue : 5.78383E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 3103.3
Time prior to 1st pass: 3103.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222570511 -7.28D+02 2.72D-05 8.58D-06 3198.6
d= 0,ls=0.0,diis 2 -382.8222581211 -1.07D-06 4.23D-06 7.94D-07 3293.8
d= 0,ls=0.0,diis 3 -382.8222580526 6.85D-08 2.56D-06 1.53D-06 3389.1
Total DFT energy = -382.822258052635
One electron energy = -1203.221245752482
Coulomb energy = 527.556744074667
Exchange-Corr. energy = -52.049433022171
Nuclear repulsion energy = 344.891676647351
Numeric. integr. density = 58.000005819433
Total iterative time = 285.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017906D+01
MO Center= 1.4D-02, -1.2D+00, 1.8D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.401028 7 C s 146 0.398318 6 C s
176 -0.321159 7 C s 147 0.318988 6 C s
Vector 9 Occ=2.000000D+00 E=-1.065221D+00
MO Center= -9.6D-02, 7.0D-02, -2.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.365585 1 O s 209 0.352283 8 O s
10 0.245065 1 O s 213 0.235663 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064173D+00
MO Center= 9.1D-02, 7.3D-02, -2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.366885 8 O s 6 0.353636 1 O s
213 -0.259230 8 O s 10 0.250365 1 O s
Vector 11 Occ=2.000000D+00 E=-8.596891D-01
MO Center= -1.7D-04, 2.9D-02, 2.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209923 3 C s 93 0.209910 4 C s
151 0.205275 6 C s 180 0.205282 7 C s
35 0.185643 2 C s 122 0.185620 5 C s
Vector 12 Occ=2.000000D+00 E=-7.621589D-01
MO Center= -6.0D-05, 3.2D-02, 4.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251090 3 C s 93 0.251138 4 C s
151 -0.249679 6 C s 180 -0.249762 7 C s
Vector 13 Occ=2.000000D+00 E=-7.428722D-01
MO Center= 1.6D-04, -1.6D-02, -4.4D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.281020 2 C s 122 -0.281009 5 C s
Vector 14 Occ=2.000000D+00 E=-6.399169D-01
MO Center= -4.9D-03, 2.7D-01, -3.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217430 3 C s 93 -0.217350 4 C s
151 0.167766 6 C s 180 -0.167533 7 C s
Vector 15 Occ=2.000000D+00 E=-6.255338D-01
MO Center= 2.4D-03, -1.6D-01, -4.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.209360 2 C s 122 0.209356 5 C s
7 0.151552 1 O px
Vector 16 Occ=2.000000D+00 E=-5.607599D-01
MO Center= -4.5D-03, 2.8D-01, -1.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.167718 6 C s 188 0.167610 7 C s
Vector 17 Occ=2.000000D+00 E=-5.428012D-01
MO Center= 4.4D-03, -2.9D-01, -6.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188600 1 O px 210 0.183282 8 O px
151 0.174224 6 C s 180 -0.174252 7 C s
43 -0.162744 2 C s 130 0.162129 5 C s
73 -0.150388 3 C px 102 -0.150561 4 C px
Vector 18 Occ=2.000000D+00 E=-5.022974D-01
MO Center= -3.6D-03, 2.3D-01, -1.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176412 3 C px 94 -0.176998 4 C px
72 0.157122 3 C s 101 0.157311 4 C s
Vector 19 Occ=2.000000D+00 E=-4.585137D-01
MO Center= -6.0D-03, 4.7D-01, 1.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164359 2 C s 122 -0.164441 5 C s
Vector 20 Occ=2.000000D+00 E=-4.369397D-01
MO Center= -3.2D-03, 2.9D-01, 2.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.149983 7 C py 153 0.149162 6 C py
95 0.146760 4 C py 66 0.143622 3 C py
Vector 21 Occ=2.000000D+00 E=-4.252049D-01
MO Center= 1.4D-02, -4.5D-02, -7.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.177766 8 O pz 9 0.174998 1 O pz
38 0.156636 2 C pz 125 0.155879 5 C pz
216 0.151915 8 O pz 13 0.150089 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.171769D-01
MO Center= 3.1D-03, -9.4D-01, 2.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.251483 6 C px 181 -0.246482 7 C px
148 0.177963 6 C px 177 -0.174850 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142792D-01
MO Center= -3.6D-04, -3.7D-01, 1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189477 1 O py 211 -0.185729 8 O py
10 -0.167812 1 O s 213 0.167788 8 O s
Vector 24 Occ=2.000000D+00 E=-3.976667D-01
MO Center= -1.1D-03, -3.3D-02, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.246331 8 O pz 9 0.245101 1 O pz
216 -0.216566 8 O pz 13 0.215277 1 O pz
208 -0.168544 8 O pz 5 0.167660 1 O pz
Vector 25 Occ=2.000000D+00 E=-3.736010D-01
MO Center= -2.2D-03, 2.2D-01, -7.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.273400 6 C s 188 0.273798 7 C s
8 0.194486 1 O py 101 -0.194231 4 C s
72 -0.193034 3 C s 211 0.191041 8 O py
65 0.165726 3 C px 94 -0.164940 4 C px
45 0.157667 2 C py 132 0.157958 5 C py
Vector 26 Occ=2.000000D+00 E=-3.508945D-01
MO Center= 3.6D-03, -1.1D-01, 6.7D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170197 2 C py 124 -0.169713 5 C py
Vector 27 Occ=2.000000D+00 E=-3.194015D-01
MO Center= 9.2D-04, 4.2D-02, -2.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235865 1 O pz 212 0.235264 8 O pz
13 0.214869 1 O pz 216 0.214414 8 O pz
5 0.161575 1 O pz 208 0.161172 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660261D-01
MO Center= 1.9D-03, -8.7D-02, 5.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207385 6 C pz 183 -0.207408 7 C pz
67 0.193930 3 C pz 96 0.193986 4 C pz
158 -0.169724 6 C pz 187 -0.169695 7 C pz
71 0.161763 3 C pz 100 0.162027 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.154743D-01
MO Center= -1.8D-04, 1.8D-02, 1.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.195068 2 C pz 125 0.194663 5 C pz
9 0.186135 1 O pz 212 -0.185234 8 O pz
13 0.182837 1 O pz 42 -0.182185 2 C pz
129 0.182071 5 C pz 216 -0.181951 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.447172D-02
MO Center= 7.9D-04, 4.3D-02, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.559285 3 C pz 104 -0.538017 4 C pz
162 0.383001 6 C pz 191 -0.377820 7 C pz
71 0.301366 3 C pz 100 -0.302382 4 C pz
158 0.294509 6 C pz 187 -0.291563 7 C pz
154 0.202613 6 C pz 183 -0.202729 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.575788D-02
MO Center= -4.7D-02, 2.2D+00, -7.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.601131 2 C s 130 3.590018 5 C s
246 -1.718214 10 H s 256 -1.712665 11 H s
74 1.232724 3 C py 103 1.235410 4 C py
101 -0.894682 4 C s 72 -0.886810 3 C s
131 -0.668292 5 C px 44 0.655087 2 C px
Vector 32 Occ=0.000000D+00 E=-1.006505D-02
MO Center= -2.4D-02, 1.5D+00, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.936519 2 C s 130 -1.938416 5 C s
159 -1.443500 6 C s 188 1.439191 7 C s
246 -1.322042 10 H s 256 1.323659 11 H s
74 1.067537 3 C py 103 -1.069451 4 C py
236 -1.015348 9 H s 286 1.017520 14 H s
Vector 33 Occ=0.000000D+00 E= 5.382688D-03
MO Center= 6.5D-03, 4.9D-02, 6.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.899278 7 C s 130 -0.871150 5 C s
159 0.869665 6 C s 43 -0.802876 2 C s
133 -0.630222 5 C pz 46 -0.542298 2 C pz
44 -0.443956 2 C px 42 -0.436358 2 C pz
129 -0.437094 5 C pz 104 0.392114 4 C pz
Vector 34 Occ=0.000000D+00 E= 1.201492D-02
MO Center= 4.1D-02, -2.8D+00, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.874739 2 C s 130 3.867454 5 C s
266 -3.159229 12 H s 276 -3.159580 13 H s
72 -2.881191 3 C s 101 -2.886906 4 C s
190 -1.937755 7 C py 161 -1.889908 6 C py
160 1.770735 6 C px 189 -1.712589 7 C px
Vector 35 Occ=0.000000D+00 E= 1.667909D-02
MO Center= -3.7D-02, 2.0D+00, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.063684 6 C s 188 5.056850 7 C s
72 -4.112299 3 C s 101 -4.112335 4 C s
43 -2.908043 2 C s 130 -2.907142 5 C s
132 2.910185 5 C py 45 2.850193 2 C py
246 2.653676 10 H s 256 2.647560 11 H s
Vector 36 Occ=0.000000D+00 E= 3.799638D-02
MO Center= 1.6D-02, -1.2D+00, 3.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.612417 6 C px 189 5.528805 7 C px
266 -5.376600 12 H s 276 5.376163 13 H s
246 -4.790889 10 H s 256 4.790351 11 H s
45 -4.227474 2 C py 132 4.236488 5 C py
73 -3.800760 3 C px 102 -3.712430 4 C px
Vector 37 Occ=0.000000D+00 E= 5.215786D-02
MO Center= 1.2D-02, 1.4D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.575818 2 C s 130 15.565830 5 C s
159 -14.091000 6 C s 188 -14.062570 7 C s
44 6.850458 2 C px 131 -6.726405 5 C px
132 -4.020568 5 C py 45 -3.814965 2 C py
161 -3.436376 6 C py 190 -3.419123 7 C py
Vector 38 Occ=0.000000D+00 E= 5.815775D-02
MO Center= -1.9D-03, 6.3D-01, 3.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.816963 10 H s 256 -5.819686 11 H s
72 -4.821366 3 C s 101 4.815920 4 C s
74 -4.473300 3 C py 103 4.431813 4 C py
266 -3.439018 12 H s 276 3.434002 13 H s
130 3.240408 5 C s 43 -3.199389 2 C s
Vector 39 Occ=0.000000D+00 E= 6.514810D-02
MO Center= -3.0D-02, 6.6D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.253714 2 C s 130 1.173870 5 C s
159 -0.998695 6 C s 188 -0.947577 7 C s
104 -0.413536 4 C pz 131 -0.411557 5 C px
75 -0.390547 3 C pz 132 -0.358679 5 C py
45 -0.330559 2 C py 44 0.319593 2 C px
Vector 40 Occ=0.000000D+00 E= 8.443565D-02
MO Center= -4.0D-02, 1.0D+00, -5.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.742265 3 C s 43 6.616512 2 C s
101 -6.627439 4 C s 130 6.583123 5 C s
188 4.952542 7 C s 45 4.899266 2 C py
132 4.883338 5 C py 159 4.832047 6 C s
103 2.858652 4 C py 74 2.773949 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477511D-02
MO Center= 4.3D-02, 4.1D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.507225 4 C s 159 -1.487419 6 C s
75 1.463645 3 C pz 104 -1.350521 4 C pz
45 -1.081367 2 C py 130 -0.935478 5 C s
44 -0.889491 2 C px 132 -0.882419 5 C py
72 0.847910 3 C s 188 -0.830984 7 C s
Vector 42 Occ=0.000000D+00 E= 8.711138D-02
MO Center= -8.3D-03, -5.3D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.312151 7 C s 72 1.227415 3 C s
159 -1.123385 6 C s 101 1.076262 4 C s
132 -1.020933 5 C py 45 -0.911811 2 C py
43 -0.783620 2 C s 130 -0.737218 5 C s
75 -0.728941 3 C pz 162 0.714075 6 C pz
Vector 43 Occ=0.000000D+00 E= 9.027643D-02
MO Center= -3.8D-02, 1.3D+00, -1.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.401400 7 C s 159 8.338648 6 C s
73 7.164577 3 C px 102 7.159539 4 C px
189 -6.728382 7 C px 160 -6.584057 6 C px
101 -6.515636 4 C s 72 6.478815 3 C s
161 -4.926491 6 C py 190 4.719185 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048066D-01
MO Center= 1.8D-02, -1.0D+00, 1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.815388 2 C s 130 19.810383 5 C s
72 -11.763391 3 C s 101 -11.750332 4 C s
159 -7.339167 6 C s 188 -7.310682 7 C s
131 -6.735821 5 C px 44 6.700327 2 C px
190 -5.155570 7 C py 161 -5.123316 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105666D-01
MO Center= -3.0D-02, 2.2D+00, -1.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.090539 2 C s 130 26.113768 5 C s
159 -19.756423 6 C s 188 -19.712410 7 C s
44 7.844834 2 C px 131 -7.614208 5 C px
132 -7.554723 5 C py 45 -7.328968 2 C py
246 -6.665673 10 H s 256 -6.648878 11 H s
Vector 46 Occ=0.000000D+00 E= 1.154331D-01
MO Center= -2.3D-02, 4.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.150128 3 C px 102 18.229951 4 C px
72 17.584995 3 C s 101 -17.595633 4 C s
43 11.834359 2 C s 130 -11.846245 5 C s
45 9.738415 2 C py 132 -9.782709 5 C py
189 -7.589342 7 C px 160 -7.524754 6 C px
Vector 47 Occ=0.000000D+00 E= 1.215232D-01
MO Center= 3.7D-02, -2.4D+00, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.011943 6 C s 188 6.989204 7 C s
266 -5.676186 12 H s 276 -5.678762 13 H s
160 5.150573 6 C px 189 -5.078017 7 C px
43 -4.929616 2 C s 130 -4.913451 5 C s
103 -3.314733 4 C py 74 -3.297542 3 C py
Vector 48 Occ=0.000000D+00 E= 1.301757D-01
MO Center= 2.9D-03, -5.8D-02, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.230433 2 C pz 133 3.208937 5 C pz
72 2.027796 3 C s 130 -1.913420 5 C s
104 -1.607072 4 C pz 191 -1.591623 7 C pz
101 1.552096 4 C s 162 -1.526575 6 C pz
75 -1.500986 3 C pz 43 -1.446724 2 C s
Vector 49 Occ=0.000000D+00 E= 1.360392D-01
MO Center= 4.3D-03, -1.8D-01, 8.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.996880 3 C pz 104 -2.637601 4 C pz
191 -2.016233 7 C pz 102 -1.977917 4 C px
162 1.775442 6 C pz 72 -1.640171 3 C s
101 1.300821 4 C s 132 1.298392 5 C py
160 1.299103 6 C px 73 -1.174905 3 C px
Vector 50 Occ=0.000000D+00 E= 1.374591D-01
MO Center= 4.0D-03, -1.1D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.484133 5 C py 45 2.470228 2 C py
73 1.800168 3 C px 43 -1.739698 2 C s
102 -1.731970 4 C px 130 -1.738748 5 C s
103 -1.576152 4 C py 74 -1.534950 3 C py
72 1.523865 3 C s 101 1.504985 4 C s
Vector 51 Occ=0.000000D+00 E= 1.393113D-01
MO Center= -1.1D-02, 8.1D-01, -2.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.541212 3 C s 101 25.568989 4 C s
43 -21.408535 2 C s 130 -21.321552 5 C s
132 -10.798148 5 C py 45 -10.736355 2 C py
188 -8.449159 7 C s 159 -8.385059 6 C s
102 7.266013 4 C px 73 -7.138801 3 C px
Vector 52 Occ=0.000000D+00 E= 1.414174D-01
MO Center= -6.5D-03, 3.0D-01, -4.9D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.380060 6 C px 189 -14.319354 7 C px
45 13.306127 2 C py 132 -13.234827 5 C py
73 11.502696 3 C px 102 11.215114 4 C px
159 11.129448 6 C s 188 -11.080424 7 C s
246 8.938871 10 H s 256 -8.932849 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461285D-01
MO Center= -4.2D-03, -5.3D-02, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.220533 2 C pz 133 -5.132215 5 C pz
162 4.431252 6 C pz 191 -4.302912 7 C pz
104 4.279240 4 C pz 75 -4.171726 3 C pz
130 2.028168 5 C s 43 -1.577134 2 C s
159 1.215078 6 C s 188 -1.171595 7 C s
Vector 54 Occ=0.000000D+00 E= 1.550581D-01
MO Center= 3.0D-02, -1.7D+00, 5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.463214 3 C s 101 -17.471245 4 C s
160 -15.928135 6 C px 189 -15.847793 7 C px
102 15.500446 4 C px 73 15.289555 3 C px
159 11.876124 6 C s 188 -11.823739 7 C s
45 10.877314 2 C py 132 -10.930305 5 C py
Vector 55 Occ=0.000000D+00 E= 1.603779D-01
MO Center= 5.8D-04, 3.9D-01, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.090081 2 C s 130 -24.068977 5 C s
159 -17.551018 6 C s 188 17.514551 7 C s
189 11.037620 7 C px 160 10.879770 6 C px
72 9.158907 3 C s 101 -9.146154 4 C s
161 9.016402 6 C py 190 -8.718582 7 C py
Vector 56 Occ=0.000000D+00 E= 1.773053D-01
MO Center= 8.1D-03, -4.4D-01, 3.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.750473 3 C s 101 35.723923 4 C s
159 -30.505400 6 C s 188 -30.512966 7 C s
45 -20.814209 2 C py 132 -20.660273 5 C py
189 12.212991 7 C px 160 -12.112372 6 C px
74 -8.302551 3 C py 103 -8.161598 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899288D-01
MO Center= 2.5D-03, -2.0D-01, -6.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.040863 2 C s 130 -6.901084 5 C s
162 -5.108925 6 C pz 104 -4.982386 4 C pz
191 4.659933 7 C pz 101 -4.586045 4 C s
133 4.470002 5 C pz 46 -4.413398 2 C pz
73 4.432774 3 C px 75 4.086257 3 C pz
Vector 58 Occ=0.000000D+00 E= 1.944471D-01
MO Center= -7.6D-03, 8.1D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.690935 3 C s 101 48.510817 4 C s
159 -42.145718 6 C s 188 -41.962013 7 C s
132 -29.810896 5 C py 45 -29.517469 2 C py
102 16.154849 4 C px 73 -15.796182 3 C px
161 -9.008067 6 C py 190 -8.908366 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958796D-01
MO Center= 5.8D-03, -2.9D-01, 4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.552971 2 C s 130 -52.403288 5 C s
101 -31.934382 4 C s 72 31.562410 3 C s
102 30.752461 4 C px 73 30.436009 3 C px
188 19.816588 7 C s 159 -19.629650 6 C s
189 14.890438 7 C px 160 14.656191 6 C px
Vector 60 Occ=0.000000D+00 E= 2.082613D-01
MO Center= 3.1D-03, 4.8D-02, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.212191 2 C s 130 69.411635 5 C s
159 -32.526256 6 C s 188 -32.599357 7 C s
72 -31.682540 3 C s 101 -31.591324 4 C s
44 18.601599 2 C px 131 -18.569527 5 C px
103 11.416216 4 C py 74 11.325299 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126423D-01
MO Center= 8.9D-03, -6.1D-01, -3.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.737988 6 C s 188 -43.742523 7 C s
189 -37.282894 7 C px 160 -36.988437 6 C px
45 26.787928 2 C py 132 -26.911149 5 C py
43 -23.849085 2 C s 130 23.703327 5 C s
72 21.993293 3 C s 101 -21.870139 4 C s
Vector 62 Occ=0.000000D+00 E= 2.223182D-01
MO Center= -1.4D-02, 5.1D-01, 8.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.867990 4 C s 72 25.093432 3 C s
189 -23.219807 7 C px 159 22.929478 6 C s
160 -22.463813 6 C px 188 -20.124863 7 C s
73 18.191205 3 C px 102 18.220109 4 C px
45 17.224419 2 C py 132 -15.847202 5 C py
Vector 63 Occ=0.000000D+00 E= 2.256227D-01
MO Center= 6.4D-02, -4.9D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.514862 7 C s 159 25.844962 6 C s
130 -19.109875 5 C s 43 -18.338268 2 C s
132 11.479169 5 C py 45 10.211956 2 C py
72 -7.180240 3 C s 101 -5.629575 4 C s
44 -5.396781 2 C px 160 5.330722 6 C px
Vector 64 Occ=0.000000D+00 E= 2.326247D-01
MO Center= -4.8D-02, 3.5D-02, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 57.724253 6 C s 188 57.865251 7 C s
43 -45.371439 2 C s 130 -45.089919 5 C s
132 22.334576 5 C py 45 21.667082 2 C py
44 -12.670580 2 C px 131 12.273374 5 C px
161 11.402819 6 C py 190 11.038999 7 C py
Vector 65 Occ=0.000000D+00 E= 2.553240D-01
MO Center= -2.6D-03, 9.2D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.961935 3 C s 101 -44.103821 4 C s
102 37.351548 4 C px 73 36.825828 3 C px
189 -23.191552 7 C px 159 23.027595 6 C s
188 -22.958547 7 C s 160 -22.633504 6 C px
45 21.754404 2 C py 132 -21.555969 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631392D-01
MO Center= 3.0D-03, -1.7D-01, 5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.129195 7 C s 159 28.906705 6 C s
43 -17.201247 2 C s 130 -17.095488 5 C s
72 -16.557541 3 C s 101 -16.166611 4 C s
132 15.291685 5 C py 45 14.982656 2 C py
160 6.979902 6 C px 189 -6.915336 7 C px
Vector 67 Occ=0.000000D+00 E= 2.744044D-01
MO Center= 7.0D-03, -5.5D-01, 3.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.666282 3 C s 101 11.698007 4 C s
159 -11.652404 6 C s 188 -11.589620 7 C s
160 -8.981455 6 C px 189 8.902850 7 C px
45 -7.419126 2 C py 132 -7.365482 5 C py
73 -7.211371 3 C px 102 7.111532 4 C px
Vector 68 Occ=0.000000D+00 E= 2.842102D-01
MO Center= -1.1D-02, 1.2D+00, 2.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 34.198986 3 C px 102 34.362673 4 C px
101 -30.715205 4 C s 72 30.442394 3 C s
43 20.359250 2 C s 130 -20.164240 5 C s
45 19.195693 2 C py 132 -19.152476 5 C py
159 12.102886 6 C s 188 -11.995753 7 C s
Vector 69 Occ=0.000000D+00 E= 2.857332D-01
MO Center= -1.2D-02, -1.6D-02, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.360426 3 C s 73 9.557565 3 C px
102 9.149624 4 C px 101 -8.920547 4 C s
132 -5.582452 5 C py 130 -5.132167 5 C s
46 -5.038495 2 C pz 188 -5.063492 7 C s
133 5.017812 5 C pz 160 -5.025520 6 C px
Vector 70 Occ=0.000000D+00 E= 2.970594D-01
MO Center= 2.6D-02, -5.5D-01, -6.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.004985 3 C s 101 41.200815 4 C s
188 -33.024141 7 C s 159 -32.198973 6 C s
132 -25.161495 5 C py 45 -24.979694 2 C py
43 -12.801361 2 C s 130 -11.812058 5 C s
160 -11.188053 6 C px 189 10.561268 7 C px
Vector 71 Occ=0.000000D+00 E= 2.981009D-01
MO Center= -2.2D-02, 5.4D-01, -7.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -41.748027 5 C s 43 41.492001 2 C s
159 -30.936461 6 C s 188 30.177166 7 C s
189 23.434576 7 C px 160 22.719461 6 C px
74 18.902876 3 C py 103 -18.812876 4 C py
161 15.977059 6 C py 190 -15.386006 7 C py
Vector 72 Occ=0.000000D+00 E= 3.073713D-01
MO Center= 2.1D-02, -1.5D+00, 2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -39.717027 6 C px 189 -39.762094 7 C px
72 37.187302 3 C s 101 -37.285706 4 C s
73 35.298372 3 C px 102 35.416606 4 C px
159 34.959761 6 C s 188 -34.863052 7 C s
45 32.026787 2 C py 132 -31.948845 5 C py
Vector 73 Occ=0.000000D+00 E= 3.287800D-01
MO Center= 1.8D-02, 1.5D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.338358 6 C s 188 21.972929 7 C s
43 -15.167765 2 C s 130 -14.925333 5 C s
132 13.080383 5 C py 45 12.930984 2 C py
101 -10.349069 4 C s 72 -10.209112 3 C s
44 -8.253682 2 C px 73 8.210299 3 C px
Vector 74 Occ=0.000000D+00 E= 3.451930D-01
MO Center= 1.5D-02, -1.1D+00, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.501695 5 C s 188 21.761033 7 C s
43 21.440555 2 C s 159 -21.261900 6 C s
189 17.035178 7 C px 160 16.600705 6 C px
161 13.907780 6 C py 190 -13.305101 7 C py
74 -8.125920 3 C py 103 7.981531 4 C py
Vector 75 Occ=0.000000D+00 E= 3.542888D-01
MO Center= 7.7D-02, 3.4D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 69.856588 5 C s 43 58.945162 2 C s
188 -36.778127 7 C s 159 -25.445478 6 C s
101 -22.156528 4 C s 72 -20.756601 3 C s
131 -14.244677 5 C px 44 12.348712 2 C px
217 -10.106929 8 O s 103 9.717253 4 C py
Vector 76 Occ=0.000000D+00 E= 3.547557D-01
MO Center= -3.4D-02, -2.9D-01, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.700087 2 C s 159 -30.647078 6 C s
160 22.065128 6 C px 189 22.007091 7 C px
188 14.571556 7 C s 45 -11.629218 2 C py
132 10.273926 5 C py 72 -8.738047 3 C s
44 7.760798 2 C px 266 -6.811071 12 H s
Vector 77 Occ=0.000000D+00 E= 3.591842D-01
MO Center= -2.8D-02, 4.8D-02, -5.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.082496 3 C px 102 12.100299 4 C px
101 -12.029283 4 C s 43 11.619788 2 C s
72 11.557403 3 C s 14 -10.067807 1 O s
130 -10.087649 5 C s 217 9.865492 8 O s
132 -8.405173 5 C py 45 8.211108 2 C py
Vector 78 Occ=0.000000D+00 E= 3.636908D-01
MO Center= -2.7D-03, 6.2D-02, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.654465 1 O s 217 5.631069 8 O s
44 5.066759 2 C px 131 -5.005748 5 C px
101 4.859067 4 C s 72 4.823055 3 C s
73 -4.401190 3 C px 102 4.343284 4 C px
160 2.564357 6 C px 132 -2.542046 5 C py
Vector 79 Occ=0.000000D+00 E= 3.919551D-01
MO Center= 1.7D-02, -8.3D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.654728 6 C s 188 31.519648 7 C s
72 -18.095207 3 C s 101 -18.061886 4 C s
43 -17.660566 2 C s 130 -17.516640 5 C s
132 17.008601 5 C py 45 16.815783 2 C py
161 10.560542 6 C py 190 10.585970 7 C py
Vector 80 Occ=0.000000D+00 E= 4.199597D-01
MO Center= 5.8D-02, -2.1D-02, 6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.202190 2 C s 130 -43.685343 5 C s
159 -23.519103 6 C s 188 22.337962 7 C s
72 20.832880 3 C s 101 -20.103253 4 C s
189 19.310432 7 C px 160 18.848786 6 C px
102 18.093064 4 C px 73 17.473708 3 C px
Vector 81 Occ=0.000000D+00 E= 4.278801D-01
MO Center= -5.4D-02, -3.7D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.015054 4 C s 72 14.673877 3 C s
188 -14.403746 7 C s 159 -13.009121 6 C s
45 -10.880587 2 C py 132 -10.868329 5 C py
14 7.973598 1 O s 44 8.001776 2 C px
217 7.461128 8 O s 131 -7.317350 5 C px
Vector 82 Occ=0.000000D+00 E= 4.472162D-01
MO Center= -1.1D-02, 6.8D-01, -2.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.595118 7 C s 159 21.478672 6 C s
101 -17.185493 4 C s 72 -17.004638 3 C s
132 11.215233 5 C py 45 11.091197 2 C py
97 6.216495 4 C s 68 6.167953 3 C s
130 -5.600791 5 C s 43 -5.290518 2 C s
Vector 83 Occ=0.000000D+00 E= 4.753226D-01
MO Center= -1.1D-02, 5.7D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.458182 3 C s 97 -8.423943 4 C s
72 -7.807989 3 C s 101 7.742958 4 C s
74 -7.590201 3 C py 103 7.519756 4 C py
188 7.250581 7 C s 159 -7.142092 6 C s
189 6.912153 7 C px 160 6.690354 6 C px
Vector 84 Occ=0.000000D+00 E= 4.802962D-01
MO Center= -5.6D-03, 8.2D-02, -6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.816118 3 C s 101 28.945533 4 C s
43 -15.285879 2 C s 130 -14.972828 5 C s
45 -13.600505 2 C py 188 -13.567011 7 C s
132 -13.471271 5 C py 159 -13.409361 6 C s
73 -5.975974 3 C px 102 5.960311 4 C px
Vector 85 Occ=0.000000D+00 E= 4.889274D-01
MO Center= -5.0D-03, 1.8D-01, -2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.537736 4 C s 72 5.157295 3 C s
188 -3.898189 7 C s 159 -3.776813 6 C s
45 -3.022101 2 C py 132 -2.859965 5 C py
43 -2.243149 2 C s 130 -1.698828 5 C s
133 -1.434886 5 C pz 73 -1.383487 3 C px
Vector 86 Occ=0.000000D+00 E= 4.925150D-01
MO Center= 8.4D-03, 3.4D-01, 6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.154003 3 C s 101 4.950038 4 C s
39 4.424293 2 C s 126 4.422305 5 C s
43 4.201268 2 C s 14 -4.040193 1 O s
217 -3.933828 8 O s 130 3.864796 5 C s
235 3.445134 9 H s 285 3.410556 14 H s
Vector 87 Occ=0.000000D+00 E= 5.047092D-01
MO Center= -3.9D-04, -5.4D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.421245 6 C s 188 -11.320614 7 C s
155 -8.681314 6 C s 184 8.713856 7 C s
43 -8.329422 2 C s 130 8.147950 5 C s
161 -6.491692 6 C py 190 6.397611 7 C py
189 -5.421192 7 C px 68 5.285376 3 C s
center of mass
--------------
x = 0.00044795 y = -0.02469750 z = 0.00060557
moments of inertia (a.u.)
------------------
334.632045241000 -11.821988840999 138.321197073279
-11.821988840999 1218.040433548029 5.190025592131
138.321197073279 5.190025592131 1520.673312663691
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.022442 -0.007698 -0.007698 -0.007047
1 0 1 0 1.016276 0.433184 0.433184 0.149909
1 0 0 1 -0.069192 -0.004575 -0.004575 -0.060041
2 2 0 0 -33.348644 -339.772522 -339.772522 646.196400
2 1 1 0 -0.082950 -3.040121 -3.040121 5.997291
2 1 0 1 -0.529740 36.944182 36.944182 -74.418104
2 0 2 0 -29.507742 -111.788702 -111.788702 194.069661
2 0 1 1 -0.235725 1.448508 1.448508 -3.132741
2 0 0 2 -37.435973 -23.034210 -23.034210 8.632446
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.196666 -0.213500 0.587929 -0.000002 -0.000909 0.000049
2 C -2.618746 -0.053413 0.303943 0.000640 -0.000690 0.000083
3 C -1.339004 2.234284 0.138841 0.000607 0.000098 -0.000059
4 C 1.274348 2.270389 -0.161300 -0.000601 0.000108 0.000069
5 C 2.619920 0.018920 -0.298444 -0.000574 -0.000685 0.000275
6 C 1.336818 -2.269218 -0.117212 0.000706 0.000567 -0.000174
7 C -1.266246 -2.305183 0.181855 -0.000742 0.000540 -0.000025
8 O 5.198454 -0.069933 -0.607686 0.000044 -0.000915 0.000084
9 H -5.919869 1.454372 0.563325 -0.000491 0.000897 -0.000240
10 H -2.367004 4.000550 0.246751 0.000172 -0.000077 0.000087
11 H 2.251744 4.064239 -0.282530 -0.000145 -0.000097 0.000145
12 H 2.391748 -4.013740 -0.217378 -0.000370 0.000119 0.000126
13 H -2.268743 -4.078015 0.317508 0.000367 0.000130 0.000005
14 H 5.848229 1.615296 -0.815765 0.000389 0.000915 -0.000427
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.16 | 285.58 |
----------------------------------------
| WALL | 0.17 | 286.04 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -382.82225805 -4.9D-05 0.00104 0.00027 0.00473 0.01150 3706.7
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 1.37504 0.00047
2 Stretch 1 9 0.96209 0.00102
3 Stretch 2 3 1.38989 0.00009
4 Stretch 2 7 1.39151 -0.00074
5 Stretch 3 4 1.39215 -0.00062
6 Stretch 3 10 1.08296 -0.00015
7 Stretch 4 5 1.38988 0.00008
8 Stretch 4 11 1.08293 -0.00016
9 Stretch 5 6 1.39152 -0.00072
10 Stretch 5 8 1.37508 0.00047
11 Stretch 6 7 1.38667 0.00006
12 Stretch 6 12 1.08013 -0.00030
13 Stretch 7 13 1.08014 -0.00029
14 Stretch 8 14 0.96210 0.00104
15 Bend 1 2 3 122.95101 0.00007
16 Bend 1 2 7 117.55477 0.00003
17 Bend 2 1 9 109.67246 0.00006
18 Bend 2 3 4 120.20783 0.00003
19 Bend 2 3 10 120.24312 0.00004
20 Bend 2 7 6 120.29681 0.00008
21 Bend 2 7 13 119.21279 0.00010
22 Bend 3 2 7 119.49421 -0.00011
23 Bend 3 4 5 120.20569 0.00002
24 Bend 3 4 11 119.55338 -0.00006
25 Bend 4 3 10 119.54892 -0.00007
26 Bend 4 5 6 119.49357 -0.00011
27 Bend 4 5 8 122.94880 0.00007
28 Bend 5 4 11 120.24076 0.00004
29 Bend 5 6 7 120.29953 0.00008
30 Bend 5 6 12 119.21762 0.00010
31 Bend 5 8 14 109.66783 0.00006
32 Bend 6 5 8 117.55761 0.00004
33 Bend 6 7 13 120.49017 -0.00018
34 Bend 7 6 12 120.48264 -0.00019
35 Torsion 1 2 3 4 -179.65855 0.00010
36 Torsion 1 2 3 10 0.47219 0.00008
37 Torsion 1 2 7 6 179.65367 -0.00009
38 Torsion 1 2 7 13 -0.17629 -0.00006
39 Torsion 2 3 4 5 0.01837 -0.00000
40 Torsion 2 3 4 11 -179.83250 -0.00002
41 Torsion 2 7 6 5 -0.01297 -0.00001
42 Torsion 2 7 6 12 -179.84581 0.00003
43 Torsion 3 2 1 9 2.84752 0.00008
44 Torsion 3 2 7 6 -0.37896 -0.00005
45 Torsion 3 2 7 13 179.79108 -0.00002
46 Torsion 3 4 5 6 -0.40969 -0.00005
47 Torsion 3 4 5 8 179.63317 -0.00011
48 Torsion 4 3 2 7 0.37593 0.00006
49 Torsion 4 5 6 7 0.40739 0.00006
50 Torsion 4 5 6 12 -179.75766 0.00002
51 Torsion 4 5 8 14 -3.70349 -0.00011
52 Torsion 5 4 3 10 179.88853 0.00002
53 Torsion 5 6 7 13 179.81480 -0.00004
54 Torsion 6 5 4 11 179.44015 -0.00004
55 Torsion 6 5 8 14 176.33858 -0.00017
56 Torsion 7 2 1 9 -177.18633 0.00013
57 Torsion 7 2 3 10 -179.49333 0.00004
58 Torsion 7 6 5 8 -179.63318 0.00012
59 Torsion 8 5 4 11 -0.51700 -0.00010
60 Torsion 8 5 6 12 0.20177 0.00008
61 Torsion 10 3 4 11 0.03766 0.00000
62 Torsion 12 6 7 13 -0.01804 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.43560E-07
Largest S eigenvalue : 5.78372E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.44D-07 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 3702.1
Time prior to 1st pass: 3702.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222596324 -7.28D+02 1.21D-04 6.87D-05 3797.3
d= 0,ls=0.0,diis 2 -382.8222700588 -1.04D-05 9.50D-06 3.91D-06 3892.6
d= 0,ls=0.0,diis 3 -382.8222697894 2.69D-07 5.44D-06 7.52D-06 3987.8
Total DFT energy = -382.822269789361
One electron energy = -1203.299706820336
Coulomb energy = 527.592838538507
Exchange-Corr. energy = -52.049471640062
Nuclear repulsion energy = 344.934070132530
Numeric. integr. density = 58.000005777167
Total iterative time = 285.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017907D+01
MO Center= 1.2D-02, -1.2D+00, 1.7D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.401443 7 C s 146 0.397900 6 C s
176 -0.321492 7 C s 147 0.318653 6 C s
Vector 9 Occ=2.000000D+00 E=-1.065682D+00
MO Center= -9.1D-02, 7.0D-02, -7.4D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.365232 1 O s 209 0.352610 8 O s
10 0.244667 1 O s 213 0.235746 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064639D+00
MO Center= 8.7D-02, 7.4D-02, -2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.366505 8 O s 6 0.353931 1 O s
213 -0.258939 8 O s 10 0.250531 1 O s
Vector 11 Occ=2.000000D+00 E=-8.595811D-01
MO Center= -3.1D-04, 2.9D-02, 1.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209948 3 C s 93 0.209942 4 C s
151 0.205208 6 C s 180 0.205225 7 C s
35 0.185711 2 C s 122 0.185689 5 C s
Vector 12 Occ=2.000000D+00 E=-7.621443D-01
MO Center= -2.1D-04, 3.1D-02, 3.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.250981 3 C s 93 0.251038 4 C s
151 -0.249835 6 C s 180 -0.249926 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427580D-01
MO Center= 1.1D-04, -1.5D-02, -9.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280925 2 C s 122 -0.280916 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400152D-01
MO Center= -5.1D-03, 2.7D-01, -1.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217298 3 C s 93 -0.217194 4 C s
151 0.167564 6 C s 180 -0.167306 7 C s
Vector 15 Occ=2.000000D+00 E=-6.257035D-01
MO Center= 2.6D-03, -1.5D-01, -3.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208988 2 C s 122 0.208976 5 C s
7 0.151945 1 O px
Vector 16 Occ=2.000000D+00 E=-5.607098D-01
MO Center= -4.8D-03, 2.8D-01, -2.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166444 6 C s 188 0.166318 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429357D-01
MO Center= 4.5D-03, -2.9D-01, -5.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188450 1 O px 210 0.183321 8 O px
151 0.174676 6 C s 180 -0.174707 7 C s
43 -0.162599 2 C s 130 0.162047 5 C s
73 -0.150274 3 C px 102 -0.150502 4 C px
Vector 18 Occ=2.000000D+00 E=-5.023633D-01
MO Center= -3.7D-03, 2.3D-01, -1.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176429 3 C px 94 -0.177016 4 C px
72 0.157355 3 C s 101 0.157502 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584175D-01
MO Center= -6.4D-03, 4.8D-01, -2.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164523 2 C s 122 -0.164583 5 C s
Vector 20 Occ=2.000000D+00 E=-4.368489D-01
MO Center= -3.2D-03, 2.7D-01, 9.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150420 7 C py
Vector 21 Occ=2.000000D+00 E=-4.252904D-01
MO Center= 1.3D-02, -4.4D-02, -7.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.178161 8 O pz 9 0.175254 1 O pz
38 0.156662 2 C pz 125 0.155842 5 C pz
216 0.152252 8 O pz 13 0.150295 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.173001D-01
MO Center= 4.1D-03, -9.3D-01, 2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.251287 6 C px 181 -0.246309 7 C px
148 0.177877 6 C px 177 -0.174774 7 C px
Vector 23 Occ=2.000000D+00 E=-4.143526D-01
MO Center= -4.9D-04, -3.7D-01, 1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189824 1 O py 211 -0.185881 8 O py
10 -0.168197 1 O s 213 0.168009 8 O s
Vector 24 Occ=2.000000D+00 E=-3.978688D-01
MO Center= -5.9D-04, -3.3D-02, -1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.246660 8 O pz 9 0.245289 1 O pz
216 -0.216802 8 O pz 13 0.215382 1 O pz
208 -0.168755 8 O pz 5 0.167779 1 O pz
Vector 25 Occ=2.000000D+00 E=-3.737447D-01
MO Center= -1.7D-03, 2.2D-01, -6.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272694 6 C s 188 0.273046 7 C s
8 0.194566 1 O py 101 -0.194230 4 C s
72 -0.193083 3 C s 211 0.191152 8 O py
65 0.165788 3 C px 94 -0.165099 4 C px
45 0.157489 2 C py 132 0.157814 5 C py
Vector 26 Occ=2.000000D+00 E=-3.507804D-01
MO Center= 3.0D-03, -1.1D-01, 2.7D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170405 2 C py 124 -0.169914 5 C py
Vector 27 Occ=2.000000D+00 E=-3.194200D-01
MO Center= 8.2D-04, 4.2D-02, -1.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235558 1 O pz 212 0.235121 8 O pz
13 0.214583 1 O pz 216 0.214262 8 O pz
5 0.161355 1 O pz 208 0.161062 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660485D-01
MO Center= 1.7D-03, -8.8D-02, 4.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207471 6 C pz 183 -0.207487 7 C pz
67 0.193838 3 C pz 96 0.193906 4 C pz
158 -0.169776 6 C pz 187 -0.169729 7 C pz
71 0.161650 3 C pz 100 0.161919 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152947D-01
MO Center= -2.6D-04, 2.0D-02, 1.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.195077 2 C pz 125 0.194768 5 C pz
9 0.186003 1 O pz 212 -0.185244 8 O pz
13 0.182760 1 O pz 42 -0.182222 2 C pz
129 0.182349 5 C pz 216 -0.181983 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.439640D-02
MO Center= 4.4D-04, 4.0D-02, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.558538 3 C pz 104 -0.538710 4 C pz
162 0.384454 6 C pz 191 -0.378710 7 C pz
71 0.301155 3 C pz 100 -0.302010 4 C pz
158 0.294798 6 C pz 187 -0.291945 7 C pz
154 0.202813 6 C pz 183 -0.202871 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570700D-02
MO Center= -4.7D-02, 2.2D+00, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.611831 2 C s 130 3.601250 5 C s
246 -1.722354 10 H s 256 -1.716996 11 H s
74 1.234735 3 C py 103 1.237599 4 C py
101 -0.891087 4 C s 72 -0.885116 3 C s
131 -0.672598 5 C px 44 0.659556 2 C px
Vector 32 Occ=0.000000D+00 E=-9.990069D-03
MO Center= -2.3D-02, 1.5D+00, -7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.929970 2 C s 130 -1.930357 5 C s
159 -1.438295 6 C s 188 1.432925 7 C s
246 -1.324654 10 H s 256 1.326468 11 H s
74 1.065528 3 C py 103 -1.067664 4 C py
236 -1.016845 9 H s 286 1.018979 14 H s
Vector 33 Occ=0.000000D+00 E= 5.427765D-03
MO Center= 5.8D-03, 4.9D-02, 5.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.834225 7 C s 130 0.824016 5 C s
159 -0.809042 6 C s 43 0.758906 2 C s
133 0.626790 5 C pz 46 0.544779 2 C pz
42 0.436776 2 C pz 129 0.437737 5 C pz
44 0.418825 2 C px 104 -0.390613 4 C pz
Vector 34 Occ=0.000000D+00 E= 1.202484D-02
MO Center= 4.1D-02, -2.8D+00, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.861074 2 C s 130 3.853658 5 C s
266 -3.159230 12 H s 276 -3.159381 13 H s
72 -2.897327 3 C s 101 -2.900781 4 C s
190 -1.931136 7 C py 161 -1.883098 6 C py
160 1.778503 6 C px 189 -1.719938 7 C px
Vector 35 Occ=0.000000D+00 E= 1.674365D-02
MO Center= -3.6D-02, 2.0D+00, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.075688 6 C s 188 5.068281 7 C s
72 -4.125159 3 C s 101 -4.126522 4 C s
43 -2.910478 2 C s 130 -2.909291 5 C s
132 2.922525 5 C py 45 2.861155 2 C py
246 2.655067 10 H s 256 2.650147 11 H s
Vector 36 Occ=0.000000D+00 E= 3.797618D-02
MO Center= 1.6D-02, -1.2D+00, 3.6D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.633484 6 C px 189 5.549562 7 C px
266 -5.371646 12 H s 276 5.371163 13 H s
246 -4.785350 10 H s 256 4.784548 11 H s
45 -4.246249 2 C py 132 4.256050 5 C py
73 -3.823144 3 C px 102 -3.735097 4 C px
Vector 37 Occ=0.000000D+00 E= 5.218932D-02
MO Center= 9.7D-03, 1.4D-01, 9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.541751 2 C s 130 15.529910 5 C s
159 -14.059164 6 C s 188 -14.025955 7 C s
44 6.848246 2 C px 131 -6.725881 5 C px
132 -4.016217 5 C py 45 -3.807435 2 C py
161 -3.432603 6 C py 190 -3.414173 7 C py
Vector 38 Occ=0.000000D+00 E= 5.819255D-02
MO Center= -2.9D-03, 6.3D-01, 2.8D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.816662 10 H s 256 -5.819467 11 H s
72 -4.802480 3 C s 101 4.794330 4 C s
74 -4.465686 3 C py 103 4.425482 4 C py
266 -3.431152 12 H s 276 3.426629 13 H s
130 3.216832 5 C s 43 -3.174775 2 C s
Vector 39 Occ=0.000000D+00 E= 6.516363D-02
MO Center= -2.7D-02, 6.6D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.238425 2 C s 130 1.174228 5 C s
159 -0.969002 6 C s 188 -0.920373 7 C s
104 -0.412754 4 C pz 131 -0.407957 5 C px
75 -0.389228 3 C pz 132 -0.332103 5 C py
44 0.321846 2 C px 45 -0.312625 2 C py
Vector 40 Occ=0.000000D+00 E= 8.446610D-02
MO Center= -3.8D-02, 1.0D+00, -4.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.729781 3 C s 43 6.619625 2 C s
101 -6.607653 4 C s 130 6.614858 5 C s
45 4.882085 2 C py 188 4.902775 7 C s
132 4.860859 5 C py 159 4.804053 6 C s
103 2.855474 4 C py 74 2.765500 3 C py
Vector 41 Occ=0.000000D+00 E= 8.475202D-02
MO Center= 3.7D-02, 4.2D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.623497 4 C s 159 -1.470885 6 C s
75 1.454814 3 C pz 104 -1.346640 4 C pz
45 -1.153399 2 C py 130 -1.049777 5 C s
43 -1.036194 2 C s 72 1.031227 3 C s
132 -1.003236 5 C py 188 -0.999512 7 C s
Vector 42 Occ=0.000000D+00 E= 8.711101D-02
MO Center= -7.2D-03, -5.4D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.215182 7 C s 72 1.156981 3 C s
159 -1.031774 6 C s 101 1.009742 4 C s
132 -0.954642 5 C py 45 -0.848641 2 C py
43 -0.763579 2 C s 75 -0.728103 3 C pz
130 -0.718277 5 C s 162 0.713850 6 C pz
Vector 43 Occ=0.000000D+00 E= 9.033806D-02
MO Center= -3.5D-02, 1.3D+00, -1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.314749 6 C s 188 -8.352438 7 C s
73 7.168150 3 C px 102 7.166843 4 C px
189 -6.707645 7 C px 160 -6.560778 6 C px
72 6.463984 3 C s 101 -6.494943 4 C s
161 -4.930175 6 C py 190 4.730947 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048282D-01
MO Center= 1.7D-02, -9.9D-01, 1.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.709503 2 C s 130 19.703362 5 C s
72 -11.781060 3 C s 101 -11.764880 4 C s
159 -7.254335 6 C s 188 -7.224976 7 C s
131 -6.705374 5 C px 44 6.667353 2 C px
190 -5.122611 7 C py 161 -5.092744 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106067D-01
MO Center= -3.0D-02, 2.2D+00, -3.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.141248 2 C s 130 26.157677 5 C s
159 -19.769305 6 C s 188 -19.719068 7 C s
44 7.872397 2 C px 131 -7.642409 5 C px
132 -7.559439 5 C py 45 -7.325213 2 C py
246 -6.670461 10 H s 256 -6.654781 11 H s
Vector 46 Occ=0.000000D+00 E= 1.154759D-01
MO Center= -2.2D-02, 4.2D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.206498 3 C px 102 18.289520 4 C px
72 17.631341 3 C s 101 -17.637003 4 C s
43 11.855194 2 C s 130 -11.874067 5 C s
45 9.772681 2 C py 132 -9.818410 5 C py
189 -7.612868 7 C px 160 -7.550563 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214962D-01
MO Center= 3.7D-02, -2.4D+00, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.008729 6 C s 188 6.992374 7 C s
266 -5.687991 12 H s 276 -5.689801 13 H s
160 5.185189 6 C px 189 -5.102748 7 C px
43 -4.819120 2 C s 130 -4.807692 5 C s
103 -3.286979 4 C py 74 -3.268981 3 C py
Vector 48 Occ=0.000000D+00 E= 1.301827D-01
MO Center= 2.7D-03, -5.9D-02, 9.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.227559 2 C pz 133 3.212460 5 C pz
72 1.781397 3 C s 130 -1.650262 5 C s
104 -1.601679 4 C pz 191 -1.586588 7 C pz
162 -1.531789 6 C pz 75 -1.506187 3 C pz
101 1.334150 4 C s 43 -1.201388 2 C s
Vector 49 Occ=0.000000D+00 E= 1.360536D-01
MO Center= 3.9D-03, -1.8D-01, 6.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.979943 3 C pz 104 -2.663940 4 C pz
191 -2.000730 7 C pz 102 -1.785588 4 C px
162 1.789564 6 C pz 72 -1.458476 3 C s
160 1.168345 6 C px 132 1.145809 5 C py
101 1.127313 4 C s 73 -0.986443 3 C px
Vector 50 Occ=0.000000D+00 E= 1.374542D-01
MO Center= 3.9D-03, -1.1D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.497748 5 C py 45 2.479050 2 C py
73 1.793233 3 C px 102 -1.732042 4 C px
43 -1.682074 2 C s 130 -1.679010 5 C s
103 -1.557644 4 C py 74 -1.516119 3 C py
155 1.509879 6 C s 184 1.509070 7 C s
Vector 51 Occ=0.000000D+00 E= 1.393835D-01
MO Center= -1.1D-02, 8.1D-01, -2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.599703 3 C s 101 25.608905 4 C s
43 -21.426120 2 C s 130 -21.350352 5 C s
132 -10.822955 5 C py 45 -10.757077 2 C py
188 -8.478838 7 C s 159 -8.410826 6 C s
102 7.280557 4 C px 73 -7.144817 3 C px
Vector 52 Occ=0.000000D+00 E= 1.414129D-01
MO Center= -6.4D-03, 2.9D-01, -5.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.422784 6 C px 189 -14.351166 7 C px
45 13.358978 2 C py 132 -13.288257 5 C py
73 11.560747 3 C px 102 11.273434 4 C px
159 11.128797 6 C s 188 -11.080218 7 C s
246 8.910248 10 H s 256 -8.903480 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461485D-01
MO Center= -3.7D-03, -5.3D-02, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.222221 2 C pz 133 -5.137993 5 C pz
162 4.440027 6 C pz 191 -4.305319 7 C pz
104 4.264557 4 C pz 75 -4.182090 3 C pz
130 1.844280 5 C s 43 -1.431279 2 C s
159 1.148083 6 C s 189 -1.129995 7 C px
Vector 54 Occ=0.000000D+00 E= 1.550404D-01
MO Center= 2.9D-02, -1.7D+00, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.448402 3 C s 101 -17.448122 4 C s
160 -15.925026 6 C px 189 -15.842092 7 C px
102 15.506409 4 C px 73 15.294302 3 C px
159 11.868379 6 C s 188 -11.813189 7 C s
45 10.881713 2 C py 132 -10.935924 5 C py
Vector 55 Occ=0.000000D+00 E= 1.604723D-01
MO Center= -5.1D-06, 4.0D-01, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.155632 2 C s 130 -24.128573 5 C s
159 -17.562316 6 C s 188 17.520664 7 C s
189 11.102877 7 C px 160 10.930684 6 C px
72 9.192228 3 C s 101 -9.179695 4 C s
161 9.035862 6 C py 190 -8.738324 7 C py
Vector 56 Occ=0.000000D+00 E= 1.773690D-01
MO Center= 7.6D-03, -4.4D-01, 8.6D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.041300 3 C s 101 36.016290 4 C s
159 -30.684851 6 C s 188 -30.685193 7 C s
45 -20.972993 2 C py 132 -20.814421 5 C py
189 12.244786 7 C px 160 -12.136538 6 C px
74 -8.356810 3 C py 103 -8.211567 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899412D-01
MO Center= 2.2D-03, -2.0D-01, -6.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.432535 2 C s 130 -6.257750 5 C s
162 -5.091767 6 C pz 104 -4.949151 4 C pz
191 4.679759 7 C pz 133 4.475903 5 C pz
46 -4.417453 2 C pz 75 4.132646 3 C pz
101 -4.107704 4 C s 73 4.058847 3 C px
Vector 58 Occ=0.000000D+00 E= 1.945323D-01
MO Center= -8.9D-03, 8.1D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.624531 3 C s 101 48.516312 4 C s
159 -41.779430 6 C s 188 -41.632955 7 C s
132 -29.687778 5 C py 45 -29.423271 2 C py
102 16.095577 4 C px 73 -15.804380 3 C px
161 -8.961726 6 C py 190 -8.839409 7 C py
Vector 59 Occ=0.000000D+00 E= 1.959148D-01
MO Center= 6.3D-03, -2.9D-01, 3.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.566113 2 C s 130 -52.416980 5 C s
101 -31.929669 4 C s 72 31.639059 3 C s
102 30.736882 4 C px 73 30.397407 3 C px
188 19.696448 7 C s 159 -19.578620 6 C s
189 14.922256 7 C px 160 14.671183 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083117D-01
MO Center= 1.6D-03, 4.8D-02, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.293725 2 C s 130 69.468778 5 C s
159 -32.850695 6 C s 188 -32.853664 7 C s
72 -31.493119 3 C s 101 -31.341172 4 C s
44 18.640317 2 C px 131 -18.600901 5 C px
103 11.397242 4 C py 74 11.308600 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126954D-01
MO Center= 8.6D-03, -6.1D-01, -2.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.938054 6 C s 188 -43.920166 7 C s
189 -37.574430 7 C px 160 -37.255455 6 C px
45 27.031817 2 C py 132 -27.132997 5 C py
43 -23.945924 2 C s 130 23.831777 5 C s
72 22.137108 3 C s 101 -22.057036 4 C s
Vector 62 Occ=0.000000D+00 E= 2.226682D-01
MO Center= -1.3D-02, 5.1D-01, 9.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.770859 4 C s 72 24.975376 3 C s
189 -22.924677 7 C px 159 22.462432 6 C s
160 -22.195665 6 C px 188 -19.819799 7 C s
73 18.138113 3 C px 102 18.180129 4 C px
45 17.056176 2 C py 132 -15.723792 5 C py
Vector 63 Occ=0.000000D+00 E= 2.257650D-01
MO Center= 6.0D-02, -4.5D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.591380 7 C s 159 23.726556 6 C s
130 -17.210781 5 C s 43 -16.466978 2 C s
132 10.876889 5 C py 45 9.446934 2 C py
72 -7.223667 3 C s 101 -5.428507 4 C s
160 5.173733 6 C px 44 -4.942267 2 C px
Vector 64 Occ=0.000000D+00 E= 2.325213D-01
MO Center= -4.5D-02, 3.7D-02, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 58.329327 6 C s 188 58.417994 7 C s
43 -45.739543 2 C s 130 -45.481436 5 C s
132 22.589123 5 C py 45 21.946925 2 C py
44 -12.786762 2 C px 131 12.366843 5 C px
161 11.512589 6 C py 190 11.157739 7 C py
Vector 65 Occ=0.000000D+00 E= 2.555575D-01
MO Center= -3.9D-03, 9.2D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.841708 3 C s 101 -43.942900 4 C s
102 37.271723 4 C px 73 36.743459 3 C px
189 -23.100751 7 C px 159 22.939245 6 C s
188 -22.869919 7 C s 160 -22.560970 6 C px
45 21.689627 2 C py 132 -21.505236 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631796D-01
MO Center= 3.8D-03, -1.7D-01, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.144525 7 C s 159 28.973697 6 C s
43 -16.947504 2 C s 130 -16.867560 5 C s
72 -16.759906 3 C s 101 -16.458527 4 C s
132 15.369648 5 C py 45 15.099200 2 C py
160 7.072712 6 C px 189 -7.050099 7 C px
Vector 67 Occ=0.000000D+00 E= 2.741840D-01
MO Center= 6.8D-03, -5.6D-01, 1.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.386967 3 C s 101 11.424902 4 C s
159 -11.064497 6 C s 188 -11.024565 7 C s
160 -8.884298 6 C px 189 8.780685 7 C px
45 -7.118002 2 C py 73 -7.126549 3 C px
132 -7.064369 5 C py 102 7.017000 4 C px
Vector 68 Occ=0.000000D+00 E= 2.840939D-01
MO Center= -1.0D-02, 1.2D+00, 2.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 33.931106 4 C px 73 33.725936 3 C px
101 -30.282170 4 C s 72 29.978037 3 C s
43 20.256583 2 C s 130 -20.021610 5 C s
45 18.918801 2 C py 132 -18.866061 5 C py
159 11.796205 6 C s 188 -11.691912 7 C s
Vector 69 Occ=0.000000D+00 E= 2.857320D-01
MO Center= -1.4D-02, 9.7D-03, -6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.505524 3 C s 73 11.082338 3 C px
102 10.668488 4 C px 101 -10.134309 4 C s
132 -6.537420 5 C py 45 5.921748 2 C py
188 -5.814040 7 C s 130 -5.691943 5 C s
160 -5.607950 6 C px 159 5.362510 6 C s
Vector 70 Occ=0.000000D+00 E= 2.971460D-01
MO Center= 2.2D-02, -5.5D-01, -4.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.191723 3 C s 101 41.348523 4 C s
188 -33.043121 7 C s 159 -32.471144 6 C s
45 -25.132814 2 C py 132 -25.225275 5 C py
43 -12.693136 2 C s 130 -11.980903 5 C s
160 -11.150234 6 C px 189 10.727408 7 C px
Vector 71 Occ=0.000000D+00 E= 2.981802D-01
MO Center= -1.8D-02, 5.4D-01, -3.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.485990 2 C s 130 -41.663991 5 C s
159 -30.462267 6 C s 188 29.899559 7 C s
189 23.114390 7 C px 160 22.456344 6 C px
74 18.946315 3 C py 103 -18.811234 4 C py
161 15.983816 6 C py 190 -15.389669 7 C py
Vector 72 Occ=0.000000D+00 E= 3.073290D-01
MO Center= 2.1D-02, -1.5D+00, 1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.053405 6 C px 189 -40.098104 7 C px
72 37.171364 3 C s 101 -37.237481 4 C s
73 35.383938 3 C px 102 35.509182 4 C px
159 35.299677 6 C s 188 -35.216401 7 C s
45 32.231608 2 C py 132 -32.169474 5 C py
Vector 73 Occ=0.000000D+00 E= 3.288873D-01
MO Center= 1.6D-02, 1.6D-01, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.341010 6 C s 188 22.002532 7 C s
43 -15.220569 2 C s 130 -14.987780 5 C s
132 13.094889 5 C py 45 12.924265 2 C py
101 -10.335871 4 C s 72 -10.211426 3 C s
44 -8.280222 2 C px 73 8.228871 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452588D-01
MO Center= 1.6D-02, -1.1D+00, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.847725 5 C s 188 22.018552 7 C s
43 21.817472 2 C s 159 -21.528854 6 C s
189 17.335928 7 C px 160 16.900940 6 C px
161 13.958358 6 C py 190 -13.350215 7 C py
74 -8.066074 3 C py 103 7.925759 4 C py
Vector 75 Occ=0.000000D+00 E= 3.543231D-01
MO Center= 8.5D-02, 3.6D-01, 2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 69.519915 5 C s 43 60.407660 2 C s
188 -35.946821 7 C s 159 -26.724172 6 C s
101 -22.148546 4 C s 72 -21.215175 3 C s
131 -14.156162 5 C px 44 12.650729 2 C px
217 -10.129814 8 O s 103 9.755527 4 C py
Vector 76 Occ=0.000000D+00 E= 3.548502D-01
MO Center= -5.1D-02, -2.7D-01, 1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.316195 2 C s 159 -29.116978 6 C s
160 21.876842 6 C px 189 21.825004 7 C px
188 15.713094 7 C s 45 -11.323932 2 C py
132 10.217179 5 C py 130 -7.704289 5 C s
72 -7.366002 3 C s 44 7.090706 2 C px
Vector 77 Occ=0.000000D+00 E= 3.592360D-01
MO Center= -2.3D-02, 3.2D-02, 3.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.219229 3 C px 102 12.217311 4 C px
101 -12.036250 4 C s 72 11.642386 3 C s
43 10.756202 2 C s 14 -9.928098 1 O s
217 9.759113 8 O s 130 -9.517246 5 C s
132 -8.722990 5 C py 45 8.550045 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637361D-01
MO Center= -1.6D-03, 6.2D-02, 9.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.645368 1 O s 217 5.629252 8 O s
44 5.027970 2 C px 131 -4.975351 5 C px
72 4.728389 3 C s 101 4.744378 4 C s
73 -4.364409 3 C px 102 4.327859 4 C px
160 2.555234 6 C px 189 -2.532065 7 C px
Vector 79 Occ=0.000000D+00 E= 3.918968D-01
MO Center= 1.7D-02, -8.3D-01, 1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.521728 6 C s 188 31.377734 7 C s
72 -18.076174 3 C s 101 -18.039954 4 C s
43 -17.552220 2 C s 130 -17.391384 5 C s
132 16.977685 5 C py 45 16.778549 2 C py
161 10.541921 6 C py 190 10.569394 7 C py
Vector 80 Occ=0.000000D+00 E= 4.203257D-01
MO Center= 5.6D-02, -2.5D-02, 5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.187043 2 C s 130 -43.728696 5 C s
159 -23.368466 6 C s 188 22.265582 7 C s
72 20.887278 3 C s 101 -20.182711 4 C s
189 19.293815 7 C px 160 18.842018 6 C px
102 18.100262 4 C px 73 17.489775 3 C px
Vector 81 Occ=0.000000D+00 E= 4.279587D-01
MO Center= -5.2D-02, -3.8D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.047987 4 C s 72 14.762303 3 C s
188 -14.305848 7 C s 159 -12.970618 6 C s
45 -10.885012 2 C py 132 -10.886996 5 C py
14 7.971163 1 O s 44 7.975367 2 C px
217 7.476553 8 O s 131 -7.305030 5 C px
Vector 82 Occ=0.000000D+00 E= 4.472480D-01
MO Center= -1.2D-02, 6.9D-01, -2.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.637519 7 C s 159 21.523681 6 C s
101 -17.266465 4 C s 72 -17.095202 3 C s
132 11.273436 5 C py 45 11.142159 2 C py
97 6.227571 4 C s 68 6.186408 3 C s
130 -5.549711 5 C s 44 -5.346012 2 C px
Vector 83 Occ=0.000000D+00 E= 4.753618D-01
MO Center= -9.9D-03, 5.7D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.448629 3 C s 97 -8.423232 4 C s
72 -7.745677 3 C s 101 7.745957 4 C s
74 -7.585322 3 C py 103 7.507668 4 C py
188 7.165362 7 C s 159 -7.118830 6 C s
189 6.870795 7 C px 160 6.641524 6 C px
Vector 84 Occ=0.000000D+00 E= 4.805788D-01
MO Center= -6.9D-03, 7.9D-02, -5.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.935058 3 C s 101 29.035269 4 C s
43 -15.316675 2 C s 130 -15.014005 5 C s
45 -13.647600 2 C py 188 -13.632434 7 C s
132 -13.522561 5 C py 159 -13.463638 6 C s
73 -5.975972 3 C px 102 5.973398 4 C px
Vector 85 Occ=0.000000D+00 E= 4.889929D-01
MO Center= -2.7D-03, 1.7D-01, -2.8D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.336200 4 C s 72 4.974976 3 C s
188 -3.608754 7 C s 159 -3.494613 6 C s
45 -2.868420 2 C py 132 -2.720036 5 C py
43 -2.122423 2 C s 130 -1.611121 5 C s
133 -1.444745 5 C pz 46 -1.349219 2 C pz
Vector 86 Occ=0.000000D+00 E= 4.926221D-01
MO Center= 5.2D-03, 3.5D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.801244 3 C s 101 4.613957 4 C s
39 4.455169 2 C s 126 4.452941 5 C s
43 4.359918 2 C s 14 -4.097927 1 O s
130 4.031687 5 C s 217 -3.990131 8 O s
235 3.473702 9 H s 285 3.438486 14 H s
Vector 87 Occ=0.000000D+00 E= 5.047591D-01
MO Center= 1.0D-04, -5.4D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.352122 6 C s 188 -11.256640 7 C s
155 -8.700858 6 C s 184 8.731735 7 C s
43 -8.357344 2 C s 130 8.183060 5 C s
161 -6.486356 6 C py 190 6.391360 7 C py
189 -5.375672 7 C px 68 5.335303 3 C s
center of mass
--------------
x = 0.00037894 y = -0.02453559 z = 0.00017872
moments of inertia (a.u.)
------------------
334.797158753304 -11.788699350928 138.277928639022
-11.788699350928 1217.260607957993 5.266364756217
138.277928639022 5.266364756217 1520.073797109181
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.021953 -0.005803 -0.005803 -0.010347
1 0 1 0 1.015195 0.428600 0.428600 0.157996
1 0 0 1 -0.066048 0.006972 0.006972 -0.079991
2 2 0 0 -33.329211 -339.569435 -339.569435 645.809658
2 1 1 0 -0.081131 -3.031040 -3.031040 5.980950
2 1 0 1 -0.529581 36.932640 36.932640 -74.394861
2 0 2 0 -29.517905 -111.832061 -111.832061 194.146218
2 0 1 1 -0.223992 1.471308 1.471308 -3.166608
2 0 0 2 -37.437360 -23.031638 -23.031638 8.625916
Line search:
step= 1.00 grad=-1.8D-05 hess= 6.2D-06 energy= -382.822270 mode=downhill
new step= 1.45 predicted energy= -382.822271
--------
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 O 8.0000 -2.74811786 -0.11296309 0.31402218
2 C 6.0000 -1.38545481 -0.02742186 0.15978269
3 C 6.0000 -0.70905218 1.18294904 0.07081436
4 C 6.0000 0.67415162 1.20200839 -0.08815905
5 C 6.0000 1.38574026 0.01083713 -0.15928698
6 C 6.0000 0.70664622 -1.20162147 -0.06390275
7 C 6.0000 -0.66968873 -1.22056135 0.09459485
8 O 8.0000 2.74970929 -0.03709298 -0.31853145
9 H 1.0000 -3.13012253 0.76849041 0.30473399
10 H 1.0000 -1.25466578 2.11701036 0.12757378
11 H 1.0000 1.19284647 2.15074872 -0.15313532
12 H 1.0000 1.26792560 -2.12346360 -0.11688060
13 H 1.0000 -1.20303714 -2.15753074 0.16742990
14 H 1.0000 3.09400648 0.85360208 -0.42380973
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.9533017243
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0118320521 0.1616621321 -0.0890126797
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.43885E-07
Largest S eigenvalue : 5.78374E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.44D-07 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 3990.8
Time prior to 1st pass: 3990.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222700464 -7.28D+02 5.42D-05 1.41D-05 4086.1
d= 0,ls=0.0,diis 2 -382.8222722705 -2.22D-06 3.45D-06 3.60D-07 4181.4
d= 0,ls=0.0,diis 3 -382.8222722972 -2.68D-08 1.25D-06 2.53D-07 4276.6
Total DFT energy = -382.822272297228
One electron energy = -1203.339331299978
Coulomb energy = 527.614246147243
Exchange-Corr. energy = -52.050488868824
Nuclear repulsion energy = 344.953301724331
Numeric. integr. density = 58.000005772084
Total iterative time = 285.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017912D+01
MO Center= 9.1D-03, -1.2D+00, 1.6D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.402390 7 C s 146 0.396943 6 C s
176 -0.322251 7 C s 147 0.317886 6 C s
Vector 9 Occ=2.000000D+00 E=-1.065889D+00
MO Center= -8.0D-02, 7.0D-02, -1.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.364454 1 O s 209 0.353385 8 O s
10 0.244048 1 O s 213 0.236225 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064848D+00
MO Center= 7.6D-02, 7.4D-02, -1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.365719 8 O s 6 0.354690 1 O s
213 -0.258395 8 O s 10 0.251024 1 O s
Vector 11 Occ=2.000000D+00 E=-8.595460D-01
MO Center= -3.5D-04, 2.9D-02, 9.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209920 3 C s 93 0.209921 4 C s
151 0.205224 6 C s 180 0.205243 7 C s
35 0.185731 2 C s 122 0.185716 5 C s
Vector 12 Occ=2.000000D+00 E=-7.621520D-01
MO Center= -2.6D-04, 3.0D-02, 2.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.250952 3 C s 93 0.251014 4 C s
151 -0.249898 6 C s 180 -0.249989 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427132D-01
MO Center= 7.8D-05, -1.4D-02, -1.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280879 2 C s 122 -0.280871 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400634D-01
MO Center= -5.1D-03, 2.7D-01, -1.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217236 3 C s 93 -0.217120 4 C s
151 0.167482 6 C s 180 -0.167223 7 C s
Vector 15 Occ=2.000000D+00 E=-6.257907D-01
MO Center= 2.7D-03, -1.5D-01, -3.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208831 2 C s 122 0.208814 5 C s
7 0.152107 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606892D-01
MO Center= -4.8D-03, 2.8D-01, -2.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.165868 6 C s 188 0.165732 7 C s
Vector 17 Occ=2.000000D+00 E=-5.430001D-01
MO Center= 4.4D-03, -2.9D-01, -4.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188384 1 O px 210 0.183332 8 O px
151 0.174879 6 C s 180 -0.174912 7 C s
43 -0.162530 2 C s 130 0.162008 5 C s
73 -0.150217 3 C px 102 -0.150465 4 C px
Vector 18 Occ=2.000000D+00 E=-5.023951D-01
MO Center= -3.8D-03, 2.3D-01, -1.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176434 3 C px 94 -0.177021 4 C px
72 0.157457 3 C s 101 0.157584 4 C s
Vector 19 Occ=2.000000D+00 E=-4.583756D-01
MO Center= -6.5D-03, 4.8D-01, -8.6D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164595 2 C s 122 -0.164643 5 C s
Vector 20 Occ=2.000000D+00 E=-4.368154D-01
MO Center= -3.2D-03, 2.7D-01, 3.6D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150608 7 C py
Vector 21 Occ=2.000000D+00 E=-4.253331D-01
MO Center= 1.3D-02, -4.4D-02, -7.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.178324 8 O pz 9 0.175315 1 O pz
38 0.156656 2 C pz 125 0.155817 5 C pz
216 0.152390 8 O pz 13 0.150342 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.173779D-01
MO Center= 4.5D-03, -9.3D-01, 2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.251153 6 C px 181 -0.246176 7 C px
148 0.177808 6 C px 177 -0.174702 7 C px
Vector 23 Occ=2.000000D+00 E=-4.143817D-01
MO Center= -4.7D-04, -3.7D-01, 1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189970 1 O py 211 -0.185949 8 O py
10 -0.168373 1 O s 213 0.168118 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979565D-01
MO Center= -5.2D-04, -3.3D-02, -1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.246792 8 O pz 9 0.245373 1 O pz
216 -0.216895 8 O pz 13 0.215430 1 O pz
208 -0.168839 8 O pz 5 0.167832 1 O pz
Vector 25 Occ=2.000000D+00 E=-3.738013D-01
MO Center= -1.6D-03, 2.2D-01, -5.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272390 6 C s 188 0.272726 7 C s
8 0.194607 1 O py 101 -0.194254 4 C s
72 -0.193130 3 C s 211 0.191202 8 O py
65 0.165811 3 C px 94 -0.165166 4 C px
45 0.157423 2 C py 132 0.157765 5 C py
Vector 26 Occ=2.000000D+00 E=-3.507325D-01
MO Center= 2.7D-03, -1.1D-01, 9.1D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170494 2 C py 124 -0.169992 5 C py
Vector 27 Occ=2.000000D+00 E=-3.194293D-01
MO Center= 7.8D-04, 4.1D-02, -1.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235432 1 O pz 212 0.235068 8 O pz
13 0.214464 1 O pz 216 0.214205 8 O pz
5 0.161264 1 O pz 208 0.161021 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660744D-01
MO Center= 1.6D-03, -8.9D-02, 3.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207492 6 C pz 183 -0.207504 7 C pz
67 0.193821 3 C pz 96 0.193897 4 C pz
158 -0.169785 6 C pz 187 -0.169728 7 C pz
71 0.161613 3 C pz 100 0.161886 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152165D-01
MO Center= -3.2D-04, 2.1D-02, 9.1D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.195072 2 C pz 125 0.194807 5 C pz
9 0.185950 1 O pz 212 -0.185253 8 O pz
13 0.182733 1 O pz 42 -0.182230 2 C pz
129 0.182467 5 C pz 216 -0.182002 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.437257D-02
MO Center= 2.8D-04, 3.8D-02, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.558106 3 C pz 104 -0.538931 4 C pz
162 0.385089 6 C pz 191 -0.379102 7 C pz
71 0.301041 3 C pz 100 -0.301821 4 C pz
158 0.294954 6 C pz 187 -0.292145 7 C pz
154 0.202923 6 C pz 183 -0.202957 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.568410D-02
MO Center= -4.6D-02, 2.2D+00, -7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.616457 2 C s 130 3.606314 5 C s
246 -1.724056 10 H s 256 -1.718921 11 H s
74 1.235567 3 C py 103 1.238612 4 C py
101 -0.889572 4 C s 72 -0.884550 3 C s
131 -0.674453 5 C px 44 0.661556 2 C px
Vector 32 Occ=0.000000D+00 E=-9.956935D-03
MO Center= -2.3D-02, 1.5D+00, -7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.927217 2 C s 130 -1.926346 5 C s
159 -1.435917 6 C s 188 1.429884 7 C s
246 -1.325955 10 H s 256 1.327567 11 H s
74 1.064727 3 C py 103 -1.066770 4 C py
236 -1.017528 9 H s 286 1.019599 14 H s
Vector 33 Occ=0.000000D+00 E= 5.442553D-03
MO Center= 5.5D-03, 4.9D-02, 5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.802652 5 C s 188 -0.804568 7 C s
159 -0.781388 6 C s 43 0.738931 2 C s
133 0.625200 5 C pz 46 0.545881 2 C pz
42 0.436949 2 C pz 129 0.438014 5 C pz
44 0.407329 2 C px 104 -0.389902 4 C pz
Vector 34 Occ=0.000000D+00 E= 1.202590D-02
MO Center= 4.1D-02, -2.8D+00, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.854925 2 C s 130 3.847424 5 C s
266 -3.159255 12 H s 276 -3.159255 13 H s
72 -2.902778 3 C s 101 -2.905245 4 C s
190 -1.928246 7 C py 161 -1.880176 6 C py
160 1.781819 6 C px 189 -1.723037 7 C px
Vector 35 Occ=0.000000D+00 E= 1.677376D-02
MO Center= -3.6D-02, 2.0D+00, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.080840 6 C s 188 5.073209 7 C s
72 -4.131477 3 C s 101 -4.133463 4 C s
132 2.927996 5 C py 43 -2.910162 2 C s
130 -2.908924 5 C s 45 2.865984 2 C py
246 2.656066 10 H s 256 2.651755 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796699D-02
MO Center= 1.6D-02, -1.2D+00, 3.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.643270 6 C px 189 5.559239 7 C px
266 -5.369484 12 H s 276 5.369018 13 H s
246 -4.782677 10 H s 256 4.781673 11 H s
45 -4.254892 2 C py 132 4.264976 5 C py
73 -3.833379 3 C px 102 -3.745390 4 C px
Vector 37 Occ=0.000000D+00 E= 5.220060D-02
MO Center= 8.7D-03, 1.4D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.525377 2 C s 130 15.512629 5 C s
159 -14.044453 6 C s 188 -14.009048 7 C s
44 6.846809 2 C px 131 -6.725252 5 C px
132 -4.014389 5 C py 45 -3.803984 2 C py
161 -3.430865 6 C py 190 -3.411902 7 C py
Vector 38 Occ=0.000000D+00 E= 5.820727D-02
MO Center= -3.3D-03, 6.3D-01, 2.6D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.816815 10 H s 256 -5.819638 11 H s
72 -4.793922 3 C s 101 4.784421 4 C s
74 -4.462450 3 C py 103 4.422859 4 C py
266 -3.427235 12 H s 276 3.422934 13 H s
130 3.206360 5 C s 43 -3.163594 2 C s
Vector 39 Occ=0.000000D+00 E= 6.516828D-02
MO Center= -2.6D-02, 6.6D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.233435 2 C s 130 1.176355 5 C s
159 -0.956926 6 C s 188 -0.909379 7 C s
104 -0.412349 4 C pz 131 -0.407067 5 C px
75 -0.388498 3 C pz 44 0.323648 2 C px
132 -0.320312 5 C py 45 -0.304755 2 C py
Vector 40 Occ=0.000000D+00 E= 8.447920D-02
MO Center= -3.7D-02, 1.0D+00, -3.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.717353 3 C s 43 6.614571 2 C s
130 6.624937 5 C s 101 -6.590886 4 C s
45 4.868413 2 C py 188 4.872286 7 C s
132 4.844245 5 C py 159 4.784801 6 C s
103 2.851456 4 C py 74 2.758207 3 C py
Vector 41 Occ=0.000000D+00 E= 8.473948D-02
MO Center= 3.5D-02, 4.2D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.705903 4 C s 159 -1.484751 6 C s
75 1.448971 3 C pz 104 -1.342068 4 C pz
45 -1.207665 2 C py 43 -1.179457 2 C s
72 1.143492 3 C s 130 -1.131824 5 C s
188 -1.096041 7 C s 132 -1.078908 5 C py
Vector 42 Occ=0.000000D+00 E= 8.710701D-02
MO Center= -6.7D-03, -5.4D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.172516 7 C s 72 1.126546 3 C s
159 -0.991796 6 C s 101 0.981359 4 C s
132 -0.925655 5 C py 45 -0.821259 2 C py
43 -0.755736 2 C s 75 -0.727606 3 C pz
130 -0.710939 5 C s 162 0.713831 6 C pz
Vector 43 Occ=0.000000D+00 E= 9.036514D-02
MO Center= -3.4D-02, 1.3D+00, -1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.302942 6 C s 188 -8.330123 7 C s
73 7.169905 3 C px 102 7.170189 4 C px
189 -6.697733 7 C px 160 -6.549846 6 C px
72 6.457749 3 C s 101 -6.485604 4 C s
161 -4.931346 6 C py 190 4.735662 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048358D-01
MO Center= 1.7D-02, -9.9D-01, 1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.668590 2 C s 130 19.662357 5 C s
72 -11.787727 3 C s 101 -11.769964 4 C s
159 -7.222049 6 C s 188 -7.192394 7 C s
131 -6.693525 5 C px 44 6.654553 2 C px
190 -5.109257 7 C py 161 -5.080686 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106261D-01
MO Center= -3.1D-02, 2.2D+00, -4.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.156199 2 C s 130 26.170370 5 C s
159 -19.772237 6 C s 188 -19.718950 7 C s
44 7.882775 2 C px 131 -7.652887 5 C px
132 -7.562165 5 C py 45 -7.324449 2 C py
246 -6.672321 10 H s 256 -6.656965 11 H s
Vector 46 Occ=0.000000D+00 E= 1.154948D-01
MO Center= -2.1D-02, 4.3D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.230868 3 C px 102 18.315363 4 C px
72 17.651675 3 C s 101 -17.655016 4 C s
43 11.864764 2 C s 130 -11.885911 5 C s
45 9.787214 2 C py 132 -9.833841 5 C py
189 -7.622755 7 C px 160 -7.561531 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214799D-01
MO Center= 3.7D-02, -2.4D+00, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.011491 6 C s 188 6.998045 7 C s
266 -5.692826 12 H s 276 -5.694137 13 H s
160 5.200969 6 C px 189 -5.113948 7 C px
43 -4.774980 2 C s 130 -4.765773 5 C s
103 -3.275412 4 C py 74 -3.257063 3 C py
Vector 48 Occ=0.000000D+00 E= 1.301840D-01
MO Center= 2.6D-03, -6.0D-02, 9.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.226167 2 C pz 133 3.214003 5 C pz
72 1.671629 3 C s 104 -1.599383 4 C pz
191 -1.584201 7 C pz 130 -1.533418 5 C s
162 -1.534047 6 C pz 75 -1.508434 3 C pz
101 1.237591 4 C s 43 -1.092886 2 C s
Vector 49 Occ=0.000000D+00 E= 1.360578D-01
MO Center= 3.8D-03, -1.8D-01, 6.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.972482 3 C pz 104 -2.676157 4 C pz
191 -1.993135 7 C pz 162 1.795609 6 C pz
102 -1.698199 4 C px 72 -1.376219 3 C s
160 1.108293 6 C px 132 1.076078 5 C py
101 1.048809 4 C s 73 -0.900605 3 C px
Vector 50 Occ=0.000000D+00 E= 1.374480D-01
MO Center= 3.8D-03, -1.1D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.507621 5 C py 45 2.486314 2 C py
73 1.792377 3 C px 102 -1.734815 4 C px
43 -1.644798 2 C s 130 -1.641002 5 C s
103 -1.547558 4 C py 74 -1.505602 3 C py
155 1.509547 6 C s 184 1.508782 7 C s
Vector 51 Occ=0.000000D+00 E= 1.394148D-01
MO Center= -1.1D-02, 8.1D-01, -2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.623478 3 C s 101 25.623369 4 C s
43 -21.431820 2 C s 130 -21.360465 5 C s
132 -10.832773 5 C py 45 -10.763286 2 C py
188 -8.492120 7 C s 159 -8.420653 6 C s
102 7.286857 4 C px 73 -7.145630 3 C px
Vector 52 Occ=0.000000D+00 E= 1.414102D-01
MO Center= -6.4D-03, 2.8D-01, -5.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.443573 6 C px 189 -14.367292 7 C px
45 13.384785 2 C py 132 -13.312820 5 C py
73 11.589721 3 C px 102 11.301611 4 C px
159 11.130315 6 C s 188 -11.080667 7 C s
246 8.897139 10 H s 256 -8.889740 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461539D-01
MO Center= -3.4D-03, -5.3D-02, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.222234 2 C pz 133 -5.139771 5 C pz
162 4.443475 6 C pz 191 -4.305910 7 C pz
104 4.256991 4 C pz 75 -4.185817 3 C pz
130 1.761013 5 C s 43 -1.365909 2 C s
189 -1.139822 7 C px 159 1.118193 6 C s
Vector 54 Occ=0.000000D+00 E= 1.550314D-01
MO Center= 2.9D-02, -1.7D+00, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.442339 3 C s 101 -17.438364 4 C s
160 -15.919184 6 C px 189 -15.835084 7 C px
102 15.508032 4 C px 73 15.295303 3 C px
159 11.859981 6 C s 188 -11.803643 7 C s
132 -10.935940 5 C py 45 10.881138 2 C py
Vector 55 Occ=0.000000D+00 E= 1.605140D-01
MO Center= -2.8D-04, 4.0D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.183046 2 C s 130 -24.153124 5 C s
159 -17.569767 6 C s 188 17.525231 7 C s
189 11.135872 7 C px 160 10.957348 6 C px
72 9.202367 3 C s 101 -9.189473 4 C s
161 9.043965 6 C py 190 -8.746605 7 C py
Vector 56 Occ=0.000000D+00 E= 1.773961D-01
MO Center= 7.4D-03, -4.4D-01, -1.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.172888 3 C s 101 36.148008 4 C s
159 -30.763920 6 C s 188 -30.760752 7 C s
45 -21.044073 2 C py 132 -20.883504 5 C py
189 12.258701 7 C px 160 -12.147029 6 C px
74 -8.381009 3 C py 103 -8.234310 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899404D-01
MO Center= 2.0D-03, -2.0D-01, -8.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.160131 2 C s 130 -5.969260 5 C s
162 -5.084008 6 C pz 104 -4.934796 4 C pz
191 4.688733 7 C pz 133 4.478769 5 C pz
46 -4.419537 2 C pz 75 4.153910 3 C pz
73 3.891806 3 C px 101 -3.893395 4 C s
Vector 58 Occ=0.000000D+00 E= 1.945703D-01
MO Center= -9.3D-03, 8.1D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.597640 3 C s 101 48.517882 4 C s
159 -41.612154 6 C s 188 -41.480523 7 C s
132 -29.632334 5 C py 45 -29.379215 2 C py
102 16.070419 4 C px 73 -15.805534 3 C px
161 -8.939624 6 C py 190 -8.808256 7 C py
Vector 59 Occ=0.000000D+00 E= 1.959306D-01
MO Center= 6.5D-03, -2.9D-01, 3.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.569070 2 C s 130 -52.419629 5 C s
101 -31.929842 4 C s 72 31.671416 3 C s
102 30.728548 4 C px 73 30.380223 3 C px
159 -19.550532 6 C s 188 19.640649 7 C s
189 14.934389 7 C px 160 14.676195 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083318D-01
MO Center= 9.0D-04, 4.8D-02, 9.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.327800 2 C s 130 69.490592 5 C s
159 -32.995327 6 C s 188 -32.965185 7 C s
72 -31.406388 3 C s 101 -31.227038 4 C s
44 18.657536 2 C px 131 -18.614931 5 C px
103 11.388370 4 C py 74 11.300928 3 C py
Vector 61 Occ=0.000000D+00 E= 2.127174D-01
MO Center= 8.6D-03, -6.1D-01, -1.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.022532 6 C s 188 -43.998546 7 C s
189 -37.701980 7 C px 160 -37.372465 6 C px
45 27.138369 2 C py 132 -27.230560 5 C py
43 -23.987800 2 C s 130 23.892986 5 C s
72 22.196120 3 C s 101 -22.136663 4 C s
Vector 62 Occ=0.000000D+00 E= 2.228259D-01
MO Center= -1.3D-02, 5.1D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.730458 4 C s 72 24.927266 3 C s
189 -22.795598 7 C px 159 22.253554 6 C s
160 -22.079777 6 C px 188 -19.692946 7 C s
73 18.116693 3 C px 102 18.165965 4 C px
45 16.981855 2 C py 132 -15.673283 5 C py
Vector 63 Occ=0.000000D+00 E= 2.258276D-01
MO Center= 5.9D-02, -4.4D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.686677 7 C s 159 22.735616 6 C s
130 -16.326391 5 C s 43 -15.595740 2 C s
132 10.589942 5 C py 45 9.087964 2 C py
72 -7.236157 3 C s 101 -5.331689 4 C s
160 5.097043 6 C px 44 -4.729218 2 C px
Vector 64 Occ=0.000000D+00 E= 2.324752D-01
MO Center= -4.3D-02, 3.7D-02, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 58.595277 6 C s 188 58.662124 7 C s
43 -45.892592 2 C s 130 -45.645104 5 C s
132 22.705117 5 C py 45 22.072355 2 C py
44 -12.836550 2 C px 131 12.405688 5 C px
161 11.560876 6 C py 190 11.209208 7 C py
Vector 65 Occ=0.000000D+00 E= 2.556592D-01
MO Center= -4.5D-03, 9.2D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.781969 3 C s 101 -43.865597 4 C s
102 37.230832 4 C px 73 36.701688 3 C px
189 -23.056922 7 C px 159 22.897739 6 C s
188 -22.827950 7 C s 160 -22.525473 6 C px
45 21.657479 2 C py 132 -21.479035 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631936D-01
MO Center= 4.2D-03, -1.7D-01, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.150191 7 C s 159 29.000494 6 C s
43 -16.829205 2 C s 72 -16.852310 3 C s
130 -16.762064 5 C s 101 -16.589975 4 C s
132 15.404327 5 C py 45 15.150138 2 C py
160 7.117686 6 C px 189 -7.111874 7 C px
Vector 67 Occ=0.000000D+00 E= 2.740796D-01
MO Center= 6.7D-03, -5.6D-01, 1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.252802 3 C s 101 11.293634 4 C s
159 -10.786495 6 C s 188 -10.756674 7 C s
160 -8.836683 6 C px 189 8.721898 7 C px
73 -7.086106 3 C px 45 -6.975162 2 C py
102 6.972100 4 C px 132 -6.921434 5 C py
Vector 68 Occ=0.000000D+00 E= 2.840391D-01
MO Center= -9.7D-03, 1.2D+00, 2.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 33.742127 4 C px 73 33.519254 3 C px
101 -30.100122 4 C s 72 29.785195 3 C s
43 20.221719 2 C s 130 -19.971889 5 C s
45 18.791730 2 C py 132 -18.735876 5 C py
159 11.655606 6 C s 188 -11.553010 7 C s
Vector 69 Occ=0.000000D+00 E= 2.857356D-01
MO Center= -1.5D-02, 2.3D-02, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.935263 3 C s 73 11.673122 3 C px
102 11.256906 4 C px 101 -10.594186 4 C s
132 -6.911936 5 C py 45 6.307388 2 C py
188 -6.110323 7 C s 130 -5.895951 5 C s
160 -5.833891 6 C px 159 5.666843 6 C s
Vector 70 Occ=0.000000D+00 E= 2.971823D-01
MO Center= 2.0D-02, -5.5D-01, -4.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.278682 3 C s 101 41.410820 4 C s
188 -33.050755 7 C s 159 -32.594477 6 C s
45 -25.200527 2 C py 132 -25.254747 5 C py
43 -12.639122 2 C s 130 -12.059872 5 C s
160 -11.133406 6 C px 189 10.802967 7 C px
Vector 71 Occ=0.000000D+00 E= 2.982154D-01
MO Center= -1.6D-02, 5.4D-01, -1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.482106 2 C s 130 -41.622372 5 C s
159 -30.242560 6 C s 188 29.774622 7 C s
189 22.966307 7 C px 160 22.336148 6 C px
74 18.964377 3 C py 103 -18.807896 4 C py
161 15.986680 6 C py 190 -15.391032 7 C py
Vector 72 Occ=0.000000D+00 E= 3.073018D-01
MO Center= 2.1D-02, -1.5D+00, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.206319 6 C px 189 -40.251333 7 C px
72 37.166799 3 C s 101 -37.220206 4 C s
73 35.426503 3 C px 102 35.554602 4 C px
159 35.455633 6 C s 188 -35.376727 7 C s
45 32.326841 2 C py 132 -32.270657 5 C py
Vector 73 Occ=0.000000D+00 E= 3.289369D-01
MO Center= 1.6D-02, 1.6D-01, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.340455 6 C s 188 22.012978 7 C s
43 -15.242220 2 C s 130 -15.013046 5 C s
132 13.100509 5 C py 45 12.920440 2 C py
101 -10.329825 4 C s 72 -10.212049 3 C s
44 -8.291643 2 C px 73 8.236909 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452871D-01
MO Center= 1.6D-02, -1.1D+00, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.995030 5 C s 188 22.121070 7 C s
43 21.977073 2 C s 159 -21.634067 6 C s
189 17.457743 7 C px 160 17.022691 6 C px
161 13.980499 6 C py 190 -13.370020 7 C py
74 -8.041302 3 C py 103 7.902665 4 C py
Vector 75 Occ=0.000000D+00 E= 3.543337D-01
MO Center= 8.8D-02, 3.6D-01, 1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 69.358375 5 C s 43 60.899745 2 C s
188 -35.623587 7 C s 159 -27.161925 6 C s
101 -22.138827 4 C s 72 -21.370007 3 C s
131 -14.115690 5 C px 44 12.749645 2 C px
217 -10.133500 8 O s 103 9.764601 4 C py
Vector 76 Occ=0.000000D+00 E= 3.548869D-01
MO Center= -5.7D-02, -2.6D-01, 1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.457014 2 C s 159 -28.515207 6 C s
160 21.761781 6 C px 189 21.711442 7 C px
188 16.077677 7 C s 45 -11.177809 2 C py
132 10.161249 5 C py 130 -8.814556 5 C s
44 6.831459 2 C px 72 -6.823926 3 C s
Vector 77 Occ=0.000000D+00 E= 3.592630D-01
MO Center= -2.0D-02, 2.4D-02, 6.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.275941 3 C px 102 12.266650 4 C px
101 -12.035217 4 C s 72 11.673876 3 C s
43 10.362606 2 C s 14 -9.859700 1 O s
217 9.705234 8 O s 130 -9.244498 5 C s
132 -8.865734 5 C py 45 8.701174 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637547D-01
MO Center= -1.5D-03, 6.2D-02, 9.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.641506 1 O s 217 5.626780 8 O s
44 5.010351 2 C px 131 -4.960751 5 C px
72 4.682741 3 C s 101 4.691928 4 C s
73 -4.348351 3 C px 102 4.319198 4 C px
160 2.551479 6 C px 189 -2.535916 7 C px
Vector 79 Occ=0.000000D+00 E= 3.918679D-01
MO Center= 1.7D-02, -8.2D-01, 1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.462806 6 C s 188 31.314835 7 C s
72 -18.069010 3 C s 101 -18.031111 4 C s
43 -17.503347 2 C s 130 -17.334768 5 C s
132 16.964653 5 C py 45 16.762341 2 C py
161 10.533583 6 C py 190 10.561848 7 C py
Vector 80 Occ=0.000000D+00 E= 4.204846D-01
MO Center= 5.5D-02, -2.6D-02, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.179434 2 C s 130 -43.747221 5 C s
159 -23.302568 6 C s 188 22.233358 7 C s
72 20.909942 3 C s 101 -20.215314 4 C s
189 19.288264 7 C px 160 18.840810 6 C px
102 18.101268 4 C px 73 17.494200 3 C px
Vector 81 Occ=0.000000D+00 E= 4.279828D-01
MO Center= -5.1D-02, -3.8D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.061158 4 C s 72 14.798158 3 C s
188 -14.258252 7 C s 159 -12.947242 6 C s
45 -10.885121 2 C py 132 -10.893049 5 C py
14 7.969918 1 O s 44 7.962573 2 C px
217 7.482522 8 O s 131 -7.298051 5 C px
Vector 82 Occ=0.000000D+00 E= 4.472595D-01
MO Center= -1.2D-02, 6.9D-01, -2.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.659004 7 C s 159 21.546497 6 C s
101 -17.305789 4 C s 72 -17.138601 3 C s
132 11.301724 5 C py 45 11.167126 2 C py
97 6.233022 4 C s 68 6.194901 3 C s
130 -5.525846 5 C s 44 -5.368201 2 C px
Vector 83 Occ=0.000000D+00 E= 4.753764D-01
MO Center= -9.4D-03, 5.7D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.444190 3 C s 97 -8.422434 4 C s
72 -7.720124 3 C s 101 7.746708 4 C s
74 -7.582922 3 C py 103 7.502436 4 C py
159 -7.106647 6 C s 188 7.127154 7 C s
189 6.851140 7 C px 160 6.618945 6 C px
Vector 84 Occ=0.000000D+00 E= 4.807008D-01
MO Center= -7.4D-03, 7.8D-02, -5.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.988136 3 C s 101 29.075939 4 C s
43 -15.331778 2 C s 130 -15.034393 5 C s
45 -13.668111 2 C py 188 -13.658900 7 C s
132 -13.544622 5 C py 159 -13.486132 6 C s
73 -5.975462 3 C px 102 5.978703 4 C px
Vector 85 Occ=0.000000D+00 E= 4.890131D-01
MO Center= -1.6D-03, 1.7D-01, 5.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.231442 4 C s 72 4.878203 3 C s
188 -3.471134 7 C s 159 -3.360373 6 C s
45 -2.792287 2 C py 132 -2.649807 5 C py
43 -2.062336 2 C s 130 -1.565399 5 C s
133 -1.448472 5 C pz 46 -1.351991 2 C pz
Vector 86 Occ=0.000000D+00 E= 4.926691D-01
MO Center= 3.8D-03, 3.5D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.646638 3 C s 39 4.466479 2 C s
101 4.467266 4 C s 126 4.464158 5 C s
43 4.429889 2 C s 14 -4.122044 1 O s
130 4.106679 5 C s 217 -4.013927 8 O s
235 3.484958 9 H s 285 3.449571 14 H s
Vector 87 Occ=0.000000D+00 E= 5.047743D-01
MO Center= 3.3D-04, -5.4D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.320979 6 C s 188 -11.227551 7 C s
155 -8.709549 6 C s 184 8.739992 7 C s
43 -8.369930 2 C s 130 8.198909 5 C s
161 -6.483980 6 C py 190 6.388637 7 C py
68 5.358329 3 C s 97 -5.340981 4 C s
center of mass
--------------
x = 0.00034790 y = -0.02446220 z = -0.00001429
moments of inertia (a.u.)
------------------
334.872440075989 -11.773629032604 138.258057667031
-11.773629032604 1216.907283126251 5.300875851669
138.258057667031 5.300875851669 1519.801138162521
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.021778 -0.004973 -0.004973 -0.011832
1 0 1 0 1.014961 0.426649 0.426649 0.161662
1 0 0 1 -0.064565 0.012224 0.012224 -0.089013
2 2 0 0 -33.318869 -339.476399 -339.476399 645.633929
2 1 1 0 -0.080286 -3.026913 -3.026913 5.973540
2 1 0 1 -0.529642 36.927268 36.927268 -74.384177
2 0 2 0 -29.522180 -111.851460 -111.851460 194.180739
2 0 1 1 -0.218688 1.481622 1.481622 -3.181931
2 0 0 2 -37.437841 -23.030628 -23.030628 8.623414
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.193190 -0.213469 0.593416 0.000105 0.000198 0.000065
2 C -2.618130 -0.051820 0.301945 -0.000288 0.000236 0.000049
3 C -1.339914 2.235450 0.133820 0.000697 -0.000049 -0.000068
4 C 1.273962 2.271466 -0.166596 -0.000682 -0.000107 0.000097
5 C 2.618669 0.020479 -0.301009 0.000286 0.000333 -0.000008
6 C 1.335368 -2.270735 -0.120759 -0.000414 -0.000091 -0.000029
7 C -1.265528 -2.306527 0.178758 0.000392 0.000002 -0.000114
8 O 5.196197 -0.070096 -0.601937 -0.000081 0.000195 0.000130
9 H -5.915074 1.452236 0.575864 0.000198 -0.000325 -0.000219
10 H -2.370975 4.000569 0.241079 -0.000058 -0.000004 0.000105
11 H 2.254153 4.064326 -0.289384 0.000079 -0.000004 0.000106
12 H 2.396032 -4.012764 -0.220872 -0.000023 -0.000015 0.000071
13 H -2.273411 -4.077142 0.316397 0.000033 -0.000025 0.000040
14 H 5.846824 1.613074 -0.800884 -0.000244 -0.000342 -0.000225
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.16 | 285.54 |
----------------------------------------
| WALL | 0.17 | 286.11 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -382.82227230 -1.4D-05 0.00057 0.00014 0.00423 0.01488 4595.6
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 1.37403 -0.00031
2 Stretch 1 9 0.96072 -0.00038
3 Stretch 2 3 1.38940 -0.00003
4 Stretch 2 7 1.39289 -0.00001
5 Stretch 3 4 1.39244 -0.00057
6 Stretch 3 10 1.08323 0.00003
7 Stretch 4 5 1.38935 -0.00006
8 Stretch 4 11 1.08322 0.00003
9 Stretch 5 6 1.39295 0.00004
10 Stretch 5 8 1.37407 -0.00031
11 Stretch 6 7 1.38556 -0.00051
12 Stretch 6 12 1.08057 -0.00000
13 Stretch 7 13 1.08059 0.00001
14 Stretch 8 14 0.96071 -0.00038
15 Bend 1 2 3 122.97173 0.00006
16 Bend 1 2 7 117.48683 -0.00007
17 Bend 2 1 9 109.64134 -0.00008
18 Bend 2 3 4 120.18782 0.00002
19 Bend 2 3 10 120.17320 -0.00004
20 Bend 2 7 6 120.27115 -0.00002
21 Bend 2 7 13 119.07507 0.00003
22 Bend 3 2 7 119.54133 0.00001
23 Bend 3 4 5 120.19102 0.00002
24 Bend 3 4 11 119.63705 0.00002
25 Bend 4 3 10 119.63876 0.00002
26 Bend 4 5 6 119.54200 0.00001
27 Bend 4 5 8 122.97318 0.00007
28 Bend 5 4 11 120.17168 -0.00004
29 Bend 5 6 7 120.26538 -0.00003
30 Bend 5 6 12 119.07627 0.00004
31 Bend 5 8 14 109.63969 -0.00008
32 Bend 6 5 8 117.48464 -0.00007
33 Bend 6 7 13 120.65368 -0.00001
34 Bend 7 6 12 120.65828 -0.00000
35 Torsion 1 2 3 4 -179.85200 0.00006
36 Torsion 1 2 3 10 0.32148 0.00006
37 Torsion 1 2 7 6 179.83000 -0.00005
38 Torsion 1 2 7 13 -0.05509 -0.00004
39 Torsion 2 3 4 5 0.02711 -0.00000
40 Torsion 2 3 4 11 -179.79198 -0.00000
41 Torsion 2 7 6 5 0.00287 -0.00000
42 Torsion 2 7 6 12 -179.89822 0.00001
43 Torsion 3 2 1 9 2.70094 0.00009
44 Torsion 3 2 7 6 -0.28897 -0.00004
45 Torsion 3 2 7 13 179.82594 -0.00002
46 Torsion 3 4 5 6 -0.31283 -0.00004
47 Torsion 3 4 5 8 179.84822 -0.00006
48 Torsion 4 3 2 7 0.27381 0.00004
49 Torsion 4 5 6 7 0.29813 0.00004
50 Torsion 4 5 6 12 -179.79922 0.00003
51 Torsion 4 5 8 14 -3.51332 -0.00011
52 Torsion 5 4 3 10 179.85456 0.00000
53 Torsion 5 6 7 13 179.88613 -0.00002
54 Torsion 6 5 4 11 179.50529 -0.00004
55 Torsion 6 5 8 14 176.64462 -0.00014
56 Torsion 7 2 1 9 -177.42244 0.00011
57 Torsion 7 2 3 10 -179.55272 0.00004
58 Torsion 7 6 5 8 -179.85417 0.00007
59 Torsion 8 5 4 11 -0.33366 -0.00006
60 Torsion 8 5 6 12 0.04847 0.00005
61 Torsion 10 3 4 11 0.03547 0.00000
62 Torsion 12 6 7 13 -0.01496 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.45347E-07
Largest S eigenvalue : 5.78202E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.45D-07 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 4589.5
Time prior to 1st pass: 4589.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222686817 -7.28D+02 1.21D-04 5.47D-05 4684.8
d= 0,ls=0.0,diis 2 -382.8222775781 -8.90D-06 8.34D-06 1.25D-06 4780.0
d= 0,ls=0.0,diis 3 -382.8222775786 -4.96D-10 3.11D-06 2.08D-06 4875.3
Total DFT energy = -382.822277578624
One electron energy = -1203.239544582158
Coulomb energy = 527.567625117147
Exchange-Corr. energy = -52.049835016099
Nuclear repulsion energy = 344.899476902486
Numeric. integr. density = 58.000005371148
Total iterative time = 285.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017929D+01
MO Center= 1.6D-02, -1.2D+00, 1.4D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.399112 6 C s 175 -0.400240 7 C s
147 0.319625 6 C s 176 -0.320529 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065775D+00
MO Center= -8.9D-02, 7.1D-02, 1.8D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.365105 1 O s 209 0.352745 8 O s
10 0.244519 1 O s 213 0.235785 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064735D+00
MO Center= 8.5D-02, 7.4D-02, -1.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.366363 8 O s 6 0.354049 1 O s
213 -0.258856 8 O s 10 0.250622 1 O s
Vector 11 Occ=2.000000D+00 E=-8.594319D-01
MO Center= -4.8D-04, 2.9D-02, -9.3D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209848 3 C s 93 0.209841 4 C s
151 0.205290 6 C s 180 0.205305 7 C s
35 0.185797 2 C s 122 0.185778 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620504D-01
MO Center= -4.0D-04, 3.0D-02, 1.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.250977 3 C s 93 0.250992 4 C s
151 -0.249928 6 C s 180 -0.249978 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427153D-01
MO Center= -8.5D-06, -1.3D-02, -1.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280835 2 C s 122 -0.280825 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400878D-01
MO Center= -5.0D-03, 2.7D-01, -2.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217200 3 C s 93 -0.217125 4 C s
151 0.167597 6 C s 180 -0.167381 7 C s
Vector 15 Occ=2.000000D+00 E=-6.257415D-01
MO Center= 2.5D-03, -1.5D-01, -3.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208767 2 C s 122 0.208751 5 C s
7 0.152135 1 O px
Vector 16 Occ=2.000000D+00 E=-5.605851D-01
MO Center= -4.8D-03, 2.8D-01, -3.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.165494 6 C s 188 0.165413 7 C s
Vector 17 Occ=2.000000D+00 E=-5.430438D-01
MO Center= 4.6D-03, -2.9D-01, -3.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188289 1 O px 210 0.183444 8 O px
151 0.174835 6 C s 180 -0.174861 7 C s
43 -0.162343 2 C s 130 0.161854 5 C s
73 -0.150167 3 C px 102 -0.150470 4 C px
Vector 18 Occ=2.000000D+00 E=-5.023052D-01
MO Center= -3.8D-03, 2.3D-01, -2.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176436 3 C px 94 -0.177047 4 C px
72 0.157810 3 C s 101 0.157915 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584094D-01
MO Center= -6.7D-03, 4.8D-01, -2.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164576 2 C s 122 -0.164625 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367264D-01
MO Center= -3.4D-03, 2.6D-01, -1.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150718 7 C py
Vector 21 Occ=2.000000D+00 E=-4.252539D-01
MO Center= 1.2D-02, -4.4D-02, -8.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.178344 8 O pz 9 0.175213 1 O pz
38 0.156747 2 C pz 125 0.155794 5 C pz
216 0.152443 8 O pz 13 0.150284 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.175087D-01
MO Center= 4.6D-03, -9.3D-01, 2.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.250993 6 C px 181 -0.246031 7 C px
148 0.177686 6 C px 177 -0.174590 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142862D-01
MO Center= 5.0D-04, -3.7D-01, 1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190163 1 O py 211 -0.186221 8 O py
10 -0.168207 1 O s 213 0.168026 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979279D-01
MO Center= 1.6D-04, -3.2D-02, -9.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.247043 8 O pz 9 0.245543 1 O pz
216 -0.217119 8 O pz 13 0.215578 1 O pz
208 -0.169009 8 O pz 5 0.167952 1 O pz
Vector 25 Occ=2.000000D+00 E=-3.737014D-01
MO Center= -1.7D-03, 2.2D-01, -4.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272410 6 C s 188 0.272768 7 C s
8 0.194640 1 O py 72 -0.193536 3 C s
101 -0.194490 4 C s 211 0.191187 8 O py
65 0.165817 3 C px 94 -0.165282 4 C px
45 0.157619 2 C py 132 0.157896 5 C py
Vector 26 Occ=2.000000D+00 E=-3.507469D-01
MO Center= 2.8D-03, -1.1D-01, -4.7D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170483 2 C py 124 -0.169991 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193747D-01
MO Center= 6.7D-04, 4.0D-02, -1.5D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235373 1 O pz 212 0.235173 8 O pz
13 0.214433 1 O pz 216 0.214310 8 O pz
5 0.161225 1 O pz 208 0.161093 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660227D-01
MO Center= 1.4D-03, -8.8D-02, 2.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207456 6 C pz 183 -0.207452 7 C pz
67 0.193874 3 C pz 96 0.193941 4 C pz
158 -0.169786 6 C pz 187 -0.169714 7 C pz
71 0.161691 3 C pz 100 0.161946 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152452D-01
MO Center= -3.5D-04, 2.1D-02, 3.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194987 2 C pz 125 0.194812 5 C pz
9 0.185913 1 O pz 212 -0.185366 8 O pz
13 0.182710 1 O pz 42 -0.182084 2 C pz
129 0.182523 5 C pz 216 -0.182099 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.447338D-02
MO Center= -5.6D-05, 3.6D-02, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.556278 3 C pz 104 -0.538955 4 C pz
162 0.385073 6 C pz 191 -0.378883 7 C pz
71 0.300959 3 C pz 100 -0.301643 4 C pz
158 0.294906 6 C pz 187 -0.292342 7 C pz
154 0.203043 6 C pz 183 -0.203082 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.569588D-02
MO Center= -4.5D-02, 2.2D+00, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.612523 2 C s 130 3.603298 5 C s
246 -1.723009 10 H s 256 -1.718463 11 H s
74 1.233943 3 C py 103 1.238159 4 C py
101 -0.886445 4 C s 72 -0.881325 3 C s
131 -0.673761 5 C px 44 0.661166 2 C px
Vector 32 Occ=0.000000D+00 E=-9.993815D-03
MO Center= -2.3D-02, 1.5D+00, -6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.919831 2 C s 130 -1.919825 5 C s
159 -1.429510 6 C s 188 1.424590 7 C s
246 -1.324895 10 H s 256 1.326597 11 H s
74 1.062775 3 C py 103 -1.064947 4 C py
236 -1.016727 9 H s 286 1.018561 14 H s
Vector 33 Occ=0.000000D+00 E= 5.427660D-03
MO Center= 4.7D-03, 4.8D-02, 4.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.747274 5 C s 188 -0.731571 7 C s
159 -0.712106 6 C s 43 0.687593 2 C s
133 0.620815 5 C pz 46 0.548612 2 C pz
42 0.437186 2 C pz 129 0.438390 5 C pz
104 -0.387428 4 C pz 44 0.377371 2 C px
Vector 34 Occ=0.000000D+00 E= 1.203159D-02
MO Center= 4.1D-02, -2.8D+00, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.844016 2 C s 130 3.837220 5 C s
266 -3.159649 12 H s 276 -3.159865 13 H s
72 -2.897040 3 C s 101 -2.899396 4 C s
190 -1.925973 7 C py 161 -1.877279 6 C py
160 1.784232 6 C px 189 -1.725154 7 C px
Vector 35 Occ=0.000000D+00 E= 1.675562D-02
MO Center= -3.5D-02, 2.0D+00, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.089496 6 C s 188 5.084002 7 C s
72 -4.138005 3 C s 101 -4.139712 4 C s
132 2.932624 5 C py 43 -2.916283 2 C s
130 -2.915828 5 C s 45 2.872228 2 C py
246 2.660648 10 H s 256 2.657524 11 H s
Vector 36 Occ=0.000000D+00 E= 3.794960D-02
MO Center= 1.6D-02, -1.2D+00, 3.6D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.653337 6 C px 189 5.568324 7 C px
266 -5.366354 12 H s 276 5.365959 13 H s
246 -4.779241 10 H s 256 4.778574 11 H s
45 -4.256740 2 C py 132 4.268504 5 C py
73 -3.833946 3 C px 102 -3.746241 4 C px
Vector 37 Occ=0.000000D+00 E= 5.220649D-02
MO Center= 6.4D-03, 1.3D-01, 6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.502435 2 C s 130 15.490257 5 C s
159 -14.024209 6 C s 188 -13.996003 7 C s
44 6.840167 2 C px 131 -6.719695 5 C px
132 -4.008867 5 C py 45 -3.805434 2 C py
161 -3.424485 6 C py 190 -3.410047 7 C py
Vector 38 Occ=0.000000D+00 E= 5.820259D-02
MO Center= -4.5D-03, 6.4D-01, 2.1D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.816887 10 H s 256 -5.819627 11 H s
72 -4.782065 3 C s 101 4.772619 4 C s
74 -4.457837 3 C py 103 4.418244 4 C py
266 -3.422652 12 H s 276 3.419079 13 H s
130 3.192003 5 C s 43 -3.153055 2 C s
Vector 39 Occ=0.000000D+00 E= 6.519139D-02
MO Center= -2.3D-02, 6.6D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.196953 2 C s 130 1.155378 5 C s
159 -0.914731 6 C s 188 -0.870532 7 C s
104 -0.411687 4 C pz 131 -0.396860 5 C px
75 -0.387818 3 C pz 44 0.318559 2 C px
132 -0.290773 5 C py 45 -0.284122 2 C py
Vector 40 Occ=0.000000D+00 E= 8.447855D-02
MO Center= -3.2D-02, 1.0D+00, -6.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.733237 3 C s 130 6.640229 5 C s
43 6.606422 2 C s 101 -6.622895 4 C s
45 4.897609 2 C py 188 4.893064 7 C s
132 4.866198 5 C py 159 4.840262 6 C s
103 2.856223 4 C py 74 2.766232 3 C py
Vector 41 Occ=0.000000D+00 E= 8.472949D-02
MO Center= 2.7D-02, 4.2D-01, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.623197 4 C s 75 1.451948 3 C pz
104 -1.355342 4 C pz 159 -1.340986 6 C s
43 -1.203198 2 C s 45 -1.135362 2 C py
72 1.102075 3 C s 188 -1.095480 7 C s
130 -1.038673 5 C s 132 -1.038176 5 C py
Vector 42 Occ=0.000000D+00 E= 8.710309D-02
MO Center= -5.2D-03, -5.5D-01, -3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.054896 7 C s 72 1.026023 3 C s
101 0.885638 4 C s 159 -0.879215 6 C s
132 -0.837403 5 C py 45 -0.736783 2 C py
75 -0.726714 3 C pz 162 0.713138 6 C pz
43 -0.705943 2 C s 104 -0.688911 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.034198D-02
MO Center= -3.2D-02, 1.3D+00, -1.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.274104 6 C s 188 -8.294794 7 C s
73 7.174821 3 C px 102 7.179433 4 C px
189 -6.679199 7 C px 160 -6.531715 6 C px
72 6.455719 3 C s 101 -6.479799 4 C s
161 -4.928057 6 C py 190 4.735737 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048179D-01
MO Center= 1.6D-02, -1.0D+00, 1.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.652963 2 C s 130 19.643958 5 C s
72 -11.784947 3 C s 101 -11.775050 4 C s
159 -7.206042 6 C s 188 -7.183087 7 C s
131 -6.688265 5 C px 44 6.647460 2 C px
190 -5.098459 7 C py 161 -5.066083 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106471D-01
MO Center= -3.1D-02, 2.2D+00, -7.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.126119 2 C s 130 26.132458 5 C s
159 -19.747733 6 C s 188 -19.710591 7 C s
44 7.878350 2 C px 131 -7.650665 5 C px
132 -7.563089 5 C py 45 -7.328115 2 C py
246 -6.673381 10 H s 256 -6.663418 11 H s
Vector 46 Occ=0.000000D+00 E= 1.154319D-01
MO Center= -1.9D-02, 4.3D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.211736 3 C px 102 18.297253 4 C px
72 17.610632 3 C s 101 -17.613250 4 C s
43 11.840999 2 C s 130 -11.866575 5 C s
45 9.778592 2 C py 132 -9.826411 5 C py
189 -7.609903 7 C px 160 -7.552307 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214508D-01
MO Center= 3.7D-02, -2.4D+00, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.014364 6 C s 188 7.004444 7 C s
266 -5.693042 12 H s 276 -5.693946 13 H s
160 5.210767 6 C px 189 -5.122412 7 C px
43 -4.790724 2 C s 130 -4.781773 5 C s
103 -3.274771 4 C py 74 -3.255377 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302022D-01
MO Center= 2.5D-03, -6.2D-02, 7.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.223959 2 C pz 133 3.216833 5 C pz
104 -1.593203 4 C pz 191 -1.580097 7 C pz
162 -1.539420 6 C pz 75 -1.512511 3 C pz
72 1.437554 3 C s 130 -1.296635 5 C s
101 1.038274 4 C s 43 -0.880968 2 C s
Vector 49 Occ=0.000000D+00 E= 1.360396D-01
MO Center= 3.4D-03, -1.8D-01, 4.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.949780 3 C pz 104 -2.698707 4 C pz
191 -1.979178 7 C pz 162 1.812849 6 C pz
102 -1.495869 4 C px 72 -1.188671 3 C s
160 0.971941 6 C px 132 0.916400 5 C py
101 0.865264 4 C s 133 0.760121 5 C pz
Vector 50 Occ=0.000000D+00 E= 1.374443D-01
MO Center= 3.5D-03, -1.1D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.453202 5 C py 45 2.430792 2 C py
43 -1.744617 2 C s 73 1.748579 3 C px
130 -1.740376 5 C s 102 -1.692599 4 C px
72 1.565596 3 C s 101 1.556777 4 C s
103 -1.561326 4 C py 74 -1.519712 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393647D-01
MO Center= -1.2D-02, 8.1D-01, -2.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.600495 3 C s 101 25.601213 4 C s
43 -21.400417 2 C s 130 -21.341819 5 C s
132 -10.839430 5 C py 45 -10.773718 2 C py
188 -8.500642 7 C s 159 -8.442703 6 C s
102 7.290036 4 C px 73 -7.151221 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413719D-01
MO Center= -6.0D-03, 2.8D-01, -5.7D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.502133 6 C px 189 -14.412213 7 C px
45 13.415203 2 C py 132 -13.354291 5 C py
73 11.630617 3 C px 102 11.349176 4 C px
159 11.158821 6 C s 188 -11.119499 7 C s
246 8.894778 10 H s 256 -8.888452 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461106D-01
MO Center= -2.8D-03, -5.2D-02, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.214581 2 C pz 133 -5.138305 5 C pz
162 4.438382 6 C pz 191 -4.300568 7 C pz
104 4.235074 4 C pz 75 -4.186541 3 C pz
130 1.544651 5 C s 43 -1.193345 2 C s
189 -1.132194 7 C px 159 1.021650 6 C s
Vector 54 Occ=0.000000D+00 E= 1.550074D-01
MO Center= 2.9D-02, -1.6D+00, 4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.400951 3 C s 101 -17.393840 4 C s
160 -15.907972 6 C px 189 -15.819879 7 C px
102 15.488477 4 C px 73 15.272270 3 C px
159 11.828911 6 C s 188 -11.791046 7 C s
132 -10.922422 5 C py 45 10.860562 2 C py
Vector 55 Occ=0.000000D+00 E= 1.604711D-01
MO Center= -9.7D-04, 4.0D-01, 3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.113187 2 C s 130 -24.094455 5 C s
159 -17.532423 6 C s 188 17.495892 7 C s
189 11.124656 7 C px 160 10.932618 6 C px
72 9.174878 3 C s 101 -9.158769 4 C s
161 9.039714 6 C py 190 -8.741221 7 C py
Vector 56 Occ=0.000000D+00 E= 1.773742D-01
MO Center= 7.0D-03, -4.4D-01, -1.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.150147 3 C s 101 36.130062 4 C s
159 -30.756328 6 C s 188 -30.755745 7 C s
45 -21.041460 2 C py 132 -20.872970 5 C py
189 12.252371 7 C px 160 -12.138130 6 C px
74 -8.379303 3 C py 103 -8.228061 4 C py
Vector 57 Occ=0.000000D+00 E= 1.898746D-01
MO Center= 1.8D-03, -2.1D-01, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.475419 2 C s 130 -5.264263 5 C s
162 -5.070938 6 C pz 104 -4.903254 4 C pz
191 4.717680 7 C pz 133 4.492890 5 C pz
46 -4.433513 2 C pz 75 4.209737 3 C pz
73 3.488888 3 C px 101 -3.373052 4 C s
Vector 58 Occ=0.000000D+00 E= 1.945425D-01
MO Center= -1.1D-02, 8.1D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.592204 3 C s 101 48.592111 4 C s
159 -41.468149 6 C s 188 -41.399747 7 C s
132 -29.594779 5 C py 45 -29.377577 2 C py
102 16.018951 4 C px 73 -15.839082 3 C px
161 -8.931342 6 C py 190 -8.773862 7 C py
Vector 59 Occ=0.000000D+00 E= 1.959099D-01
MO Center= 7.0D-03, -2.9D-01, 3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.562207 2 C s 130 -52.453400 5 C s
72 31.728728 3 C s 101 -31.866889 4 C s
102 30.741671 4 C px 73 30.364538 3 C px
159 -19.611679 6 C s 188 19.633799 7 C s
189 14.970412 7 C px 160 14.692184 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083183D-01
MO Center= -5.4D-04, 4.8D-02, -2.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.266856 2 C s 130 69.408534 5 C s
159 -32.955652 6 C s 188 -32.935636 7 C s
72 -31.352774 3 C s 101 -31.199506 4 C s
44 18.644420 2 C px 131 -18.600783 5 C px
103 11.387490 4 C py 74 11.290603 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126802D-01
MO Center= 8.5D-03, -6.1D-01, -2.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.876660 6 C s 188 -43.848154 7 C s
189 -37.610236 7 C px 160 -37.276759 6 C px
45 27.097056 2 C py 132 -27.185751 5 C py
43 -23.964537 2 C s 130 23.873820 5 C s
72 22.063760 3 C s 101 -22.011029 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227798D-01
MO Center= -1.2D-02, 5.1D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.565248 4 C s 72 24.880985 3 C s
189 -22.777820 7 C px 160 -22.168419 6 C px
159 21.980707 6 C s 188 -20.002939 7 C s
102 18.132389 4 C px 73 18.030032 3 C px
45 16.872661 2 C py 132 -15.794511 5 C py
Vector 63 Occ=0.000000D+00 E= 2.259440D-01
MO Center= 5.5D-02, -4.3D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.720715 7 C s 159 20.999442 6 C s
130 -14.648626 5 C s 43 -13.934500 2 C s
132 9.841502 5 C py 45 8.543179 2 C py
72 -6.963014 3 C s 101 -5.367460 4 C s
160 4.707562 6 C px 161 4.318184 6 C py
Vector 64 Occ=0.000000D+00 E= 2.323123D-01
MO Center= -4.0D-02, 3.4D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 59.309656 6 C s 188 59.342642 7 C s
43 -46.386927 2 C s 130 -46.158118 5 C s
132 22.963312 5 C py 45 22.399361 2 C py
44 -12.963337 2 C px 131 12.503823 5 C px
161 11.673494 6 C py 190 11.353661 7 C py
Vector 65 Occ=0.000000D+00 E= 2.556421D-01
MO Center= -5.8D-03, 9.2D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.630678 3 C s 101 -43.695404 4 C s
102 37.113132 4 C px 73 36.582854 3 C px
189 -23.032231 7 C px 159 22.834491 6 C s
188 -22.784940 7 C s 160 -22.520031 6 C px
45 21.599449 2 C py 132 -21.433449 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631832D-01
MO Center= 4.3D-03, -1.7D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.057715 6 C s 188 29.177620 7 C s
72 -16.939923 3 C s 43 -16.744557 2 C s
101 -16.729187 4 C s 130 -16.689661 5 C s
132 15.436722 5 C py 45 15.223984 2 C py
160 7.160837 6 C px 189 -7.195949 7 C px
Vector 67 Occ=0.000000D+00 E= 2.739780D-01
MO Center= 6.8D-03, -5.6D-01, -4.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.025513 3 C s 101 11.046436 4 C s
159 -10.424534 6 C s 188 -10.408933 7 C s
160 -8.755169 6 C px 189 8.626713 7 C px
73 -7.020699 3 C px 102 6.920858 4 C px
45 -6.766605 2 C py 132 -6.720253 5 C py
Vector 68 Occ=0.000000D+00 E= 2.839070D-01
MO Center= -9.4D-03, 1.2D+00, 1.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 33.316765 4 C px 73 33.057626 3 C px
101 -29.703611 4 C s 72 29.363089 3 C s
43 20.112499 2 C s 130 -19.829041 5 C s
45 18.504424 2 C py 132 -18.440676 5 C py
159 11.333701 6 C s 188 -11.234251 7 C s
Vector 69 Occ=0.000000D+00 E= 2.856951D-01
MO Center= -1.6D-02, 5.9D-02, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.025698 3 C px 72 12.906555 3 C s
102 12.602203 4 C px 101 -11.652623 4 C s
132 -7.738922 5 C py 45 7.166544 2 C py
188 -6.699062 7 C s 130 -6.429315 5 C s
159 6.277140 6 C s 160 -6.284103 6 C px
Vector 70 Occ=0.000000D+00 E= 2.971782D-01
MO Center= 1.7D-02, -5.5D-01, -2.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.329457 3 C s 101 41.459163 4 C s
188 -33.049811 7 C s 159 -32.714555 6 C s
45 -25.263850 2 C py 132 -25.261581 5 C py
43 -12.575105 2 C s 130 -12.116813 5 C s
160 -11.126706 6 C px 189 10.899656 7 C px
Vector 71 Occ=0.000000D+00 E= 2.982163D-01
MO Center= -1.4D-02, 5.4D-01, 2.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.447142 2 C s 130 -41.566697 5 C s
159 -30.058949 6 C s 188 29.693332 7 C s
189 22.843890 7 C px 160 22.242477 6 C px
74 18.984473 3 C py 103 -18.811625 4 C py
161 15.948659 6 C py 190 -15.349318 7 C py
Vector 72 Occ=0.000000D+00 E= 3.070799D-01
MO Center= 2.1D-02, -1.5D+00, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.287690 6 C px 189 -40.323706 7 C px
72 37.159271 3 C s 101 -37.192899 4 C s
73 35.454417 3 C px 102 35.591066 4 C px
159 35.492761 6 C s 188 -35.438202 7 C s
45 32.360756 2 C py 132 -32.319203 5 C py
Vector 73 Occ=0.000000D+00 E= 3.290134D-01
MO Center= 1.4D-02, 1.6D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.351479 6 C s 188 22.061628 7 C s
43 -15.264940 2 C s 130 -15.048908 5 C s
132 13.116839 5 C py 45 12.933866 2 C py
101 -10.330958 4 C s 72 -10.238203 3 C s
44 -8.295808 2 C px 73 8.241185 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452742D-01
MO Center= 1.5D-02, -1.1D+00, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.824843 5 C s 43 21.929316 2 C s
188 21.916345 7 C s 159 -21.488833 6 C s
189 17.303951 7 C px 160 16.874487 6 C px
161 13.964928 6 C py 190 -13.375722 7 C py
74 -8.018812 3 C py 103 7.902386 4 C py
Vector 75 Occ=0.000000D+00 E= 3.544018D-01
MO Center= 9.2D-02, 3.5D-01, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 69.577576 5 C s 43 59.626701 2 C s
188 -36.223674 7 C s 159 -26.151193 6 C s
101 -22.032253 4 C s 72 -21.012891 3 C s
131 -14.183031 5 C px 44 12.507215 2 C px
217 -10.147109 8 O s 103 9.726623 4 C py
Vector 76 Occ=0.000000D+00 E= 3.548078D-01
MO Center= -6.4D-02, -2.6D-01, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.493649 2 C s 159 -29.497144 6 C s
160 21.728964 6 C px 189 21.657251 7 C px
188 14.909941 7 C s 45 -11.292736 2 C py
132 10.076694 5 C py 72 -7.645840 3 C s
44 7.307734 2 C px 266 -6.637329 12 H s
Vector 77 Occ=0.000000D+00 E= 3.592251D-01
MO Center= -1.8D-02, 2.8D-02, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.255666 3 C px 102 12.244252 4 C px
101 -11.997722 4 C s 72 11.666563 3 C s
43 10.427313 2 C s 14 -9.864965 1 O s
217 9.723987 8 O s 130 -9.400437 5 C s
132 -8.820769 5 C py 45 8.659833 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637271D-01
MO Center= -1.3D-03, 6.0D-02, 7.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.681494 1 O s 217 5.669117 8 O s
44 4.947474 2 C px 131 -4.895846 5 C px
72 4.758029 3 C s 101 4.763994 4 C s
73 -4.322160 3 C px 102 4.294669 4 C px
160 2.563142 6 C px 43 -2.542562 2 C s
Vector 79 Occ=0.000000D+00 E= 3.917341D-01
MO Center= 1.6D-02, -8.2D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.369455 6 C s 188 31.248486 7 C s
72 -18.085677 3 C s 101 -18.048608 4 C s
43 -17.382283 2 C s 130 -17.237444 5 C s
132 16.947457 5 C py 45 16.755590 2 C py
161 10.514223 6 C py 190 10.542906 7 C py
Vector 80 Occ=0.000000D+00 E= 4.205936D-01
MO Center= 5.0D-02, -3.0D-02, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.186028 2 C s 130 -43.816856 5 C s
159 -23.228631 6 C s 188 22.287003 7 C s
72 20.917372 3 C s 101 -20.294479 4 C s
189 19.290590 7 C px 160 18.856141 6 C px
102 18.131199 4 C px 73 17.553607 3 C px
Vector 81 Occ=0.000000D+00 E= 4.280636D-01
MO Center= -4.5D-02, -3.9D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.985650 4 C s 72 14.856877 3 C s
188 -14.113864 7 C s 159 -12.930962 6 C s
45 -10.854627 2 C py 132 -10.884803 5 C py
14 7.945730 1 O s 44 7.930778 2 C px
217 7.507782 8 O s 131 -7.301801 5 C px
Vector 82 Occ=0.000000D+00 E= 4.473133D-01
MO Center= -1.2D-02, 7.0D-01, -2.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.699387 7 C s 159 21.588047 6 C s
101 -17.358328 4 C s 72 -17.207986 3 C s
132 11.340982 5 C py 45 11.207439 2 C py
97 6.240850 4 C s 68 6.207265 3 C s
130 -5.491563 5 C s 44 -5.388768 2 C px
Vector 83 Occ=0.000000D+00 E= 4.753017D-01
MO Center= -9.4D-03, 5.7D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.412702 3 C s 97 -8.393810 4 C s
72 -7.698610 3 C s 101 7.726263 4 C s
74 -7.575667 3 C py 103 7.498046 4 C py
159 -7.069752 6 C s 188 7.087926 7 C s
189 6.820106 7 C px 160 6.594118 6 C px
Vector 84 Occ=0.000000D+00 E= 4.807550D-01
MO Center= -7.2D-03, 7.0D-02, -5.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.122003 3 C s 101 29.199579 4 C s
43 -15.305420 2 C s 130 -15.031089 5 C s
45 -13.734291 2 C py 188 -13.727969 7 C s
132 -13.616644 5 C py 159 -13.564952 6 C s
73 -5.998724 3 C px 102 6.018512 4 C px
Vector 85 Occ=0.000000D+00 E= 4.889791D-01
MO Center= 5.0D-04, 1.7D-01, 2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.779875 4 C s 72 4.446111 3 C s
188 -3.055222 7 C s 159 -2.952198 6 C s
45 -2.518245 2 C py 132 -2.388395 5 C py
43 -1.820295 2 C s 133 -1.454170 5 C pz
46 -1.361395 2 C pz 130 -1.357321 5 C s
Vector 86 Occ=0.000000D+00 E= 4.927235D-01
MO Center= 2.2D-04, 3.6D-01, 4.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.652758 2 C s 39 4.478144 2 C s
126 4.475578 5 C s 130 4.341532 5 C s
72 4.186099 3 C s 14 -4.156695 1 O s
217 -4.058417 8 O s 101 4.019060 4 C s
235 3.516745 9 H s 285 3.482832 14 H s
Vector 87 Occ=0.000000D+00 E= 5.047107D-01
MO Center= 8.1D-04, -5.3D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.218795 6 C s 188 -11.147977 7 C s
155 -8.691596 6 C s 184 8.714806 7 C s
43 -8.282857 2 C s 130 8.138342 5 C s
161 -6.443026 6 C py 190 6.340537 7 C py
68 5.387347 3 C s 97 -5.372914 4 C s
center of mass
--------------
x = 0.00028729 y = -0.02456453 z = -0.00045914
moments of inertia (a.u.)
------------------
334.954369621747 -11.765917598156 138.359369531413
-11.765917598156 1217.332565596775 5.383132164728
138.359369531413 5.383132164728 1520.281845593143
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.021228 -0.003254 -0.003254 -0.014720
1 0 1 0 1.014772 0.429006 0.429006 0.156760
1 0 0 1 -0.060958 0.024486 0.024486 -0.109930
2 2 0 0 -33.304990 -339.590603 -339.590603 645.876215
2 1 1 0 -0.078259 -3.024676 -3.024676 5.971094
2 1 0 1 -0.528960 36.954150 36.954150 -74.437261
2 0 2 0 -29.522790 -111.869048 -111.869048 194.215306
2 0 1 1 -0.206505 1.506444 1.506444 -3.219393
2 0 0 2 -37.444402 -23.036179 -23.036179 8.627957
Line search:
step= 1.00 grad=-7.3D-06 hess= 2.0D-06 energy= -382.822278 mode=downhill
new step= 1.81 predicted energy= -382.822279
--------
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 O 8.0000 -2.74840065 -0.11237669 0.31782406
2 C 6.0000 -1.38601132 -0.02754448 0.15872714
3 C 6.0000 -0.71013092 1.18271024 0.06753874
4 C 6.0000 0.67445363 1.20177559 -0.09176814
5 C 6.0000 1.38596521 0.01064775 -0.16094720
6 C 6.0000 0.70653564 -1.20249872 -0.06630471
7 C 6.0000 -0.67009694 -1.22145350 0.09266195
8 O 8.0000 2.75075931 -0.03652262 -0.31525132
9 H 1.0000 -3.13073173 0.76942251 0.31417913
10 H 1.0000 -1.25618162 2.11664120 0.12319322
11 H 1.0000 1.19332473 2.15040617 -0.15812967
12 H 1.0000 1.26980518 -2.12338940 -0.11928122
13 H 1.0000 -1.20530839 -2.15752363 0.16638916
14 H 1.0000 3.09690476 0.85469660 -0.41358526
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.8557086320
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0170566158 0.1528415222 -0.1270011275
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.46592E-07
Largest S eigenvalue : 5.78084E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.47D-07 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 4878.2
Time prior to 1st pass: 4878.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222732182 -7.28D+02 9.84D-05 3.64D-05 4973.5
d= 0,ls=0.0,diis 2 -382.8222791683 -5.95D-06 5.85D-06 5.64D-07 5068.8
d= 0,ls=0.0,diis 3 -382.8222791996 -3.12D-08 2.01D-06 5.74D-07 5164.0
Total DFT energy = -382.822279199579
One electron energy = -1203.151628489145
Coulomb energy = 527.521907425748
Exchange-Corr. energy = -52.048266768217
Nuclear repulsion energy = 344.855708632034
Numeric. integr. density = 58.000005048022
Total iterative time = 285.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017940D+01
MO Center= 7.6D-03, -1.2D+00, 1.4D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.402738 7 C s 146 0.396591 6 C s
176 -0.322531 7 C s 147 0.317606 6 C s
Vector 9 Occ=2.000000D+00 E=-1.065709D+00
MO Center= -6.0D-02, 7.1D-02, 3.8D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.363097 1 O s 209 0.354877 8 O s
10 0.243104 1 O s 213 0.237297 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064671D+00
MO Center= 5.6D-02, 7.4D-02, -1.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.364358 8 O s 6 0.356167 1 O s
213 -0.257537 8 O s 10 0.252060 1 O s
Vector 11 Occ=2.000000D+00 E=-8.593061D-01
MO Center= -4.9D-04, 2.8D-02, -9.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209737 3 C s 93 0.209738 4 C s
151 0.205388 6 C s 180 0.205386 7 C s
35 0.185854 2 C s 122 0.185859 5 C s
Vector 12 Occ=2.000000D+00 E=-7.619336D-01
MO Center= -4.5D-04, 3.0D-02, 4.3D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251012 3 C s 93 0.250994 4 C s
151 -0.249934 6 C s 180 -0.249929 7 C s
Vector 13 Occ=2.000000D+00 E=-7.426997D-01
MO Center= -9.9D-05, -1.3D-02, -1.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280797 2 C s 122 -0.280785 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400860D-01
MO Center= -4.8D-03, 2.7D-01, -3.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217175 3 C s 93 -0.217126 4 C s
151 0.167643 6 C s 180 -0.167500 7 C s
Vector 15 Occ=2.000000D+00 E=-6.257022D-01
MO Center= 2.3D-03, -1.5D-01, -2.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208676 2 C s 122 0.208652 5 C s
7 0.152194 1 O px
Vector 16 Occ=2.000000D+00 E=-5.604821D-01
MO Center= -4.5D-03, 2.8D-01, -4.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.165158 6 C s 188 0.165116 7 C s
Vector 17 Occ=2.000000D+00 E=-5.430921D-01
MO Center= 4.3D-03, -2.9D-01, -2.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188226 1 O px 210 0.183514 8 O px
151 0.174816 6 C s 180 -0.174840 7 C s
43 -0.162150 2 C s 130 0.161707 5 C s
73 -0.150110 3 C px 102 -0.150436 4 C px
Vector 18 Occ=2.000000D+00 E=-5.022136D-01
MO Center= -3.8D-03, 2.3D-01, -2.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176388 3 C px 94 -0.177016 4 C px
72 0.158147 3 C s 101 0.158231 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584152D-01
MO Center= -7.0D-03, 4.8D-01, -3.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164573 2 C s 122 -0.164614 5 C s
Vector 20 Occ=2.000000D+00 E=-4.366246D-01
MO Center= -3.5D-03, 2.6D-01, -2.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150784 7 C py
Vector 21 Occ=2.000000D+00 E=-4.251875D-01
MO Center= 1.2D-02, -4.5D-02, -8.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.178480 8 O pz 9 0.175139 1 O pz
38 0.156764 2 C pz 125 0.155791 5 C pz
216 0.152587 8 O pz 13 0.150242 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.176076D-01
MO Center= 4.6D-03, -9.2D-01, 2.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.250863 6 C px 181 -0.245912 7 C px
148 0.177586 6 C px 177 -0.174499 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142320D-01
MO Center= 1.5D-03, -3.7D-01, 1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190320 1 O py 211 -0.186465 8 O py
10 -0.168059 1 O s 213 0.167950 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979224D-01
MO Center= -2.9D-05, -3.2D-02, -7.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.247241 8 O pz 9 0.245741 1 O pz
216 -0.217292 8 O pz 13 0.215745 1 O pz
208 -0.169145 8 O pz 5 0.168092 1 O pz
Vector 25 Occ=2.000000D+00 E=-3.736277D-01
MO Center= -1.9D-03, 2.2D-01, -3.8D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272410 6 C s 188 0.272802 7 C s
8 0.194633 1 O py 72 -0.193823 3 C s
101 -0.194648 4 C s 211 0.191131 8 O py
65 0.165886 3 C px 94 -0.165443 4 C px
45 0.157758 2 C py 132 0.157986 5 C py
Vector 26 Occ=2.000000D+00 E=-3.507436D-01
MO Center= 2.5D-03, -1.1D-01, -8.7D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170513 2 C py 124 -0.169995 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193363D-01
MO Center= 6.0D-04, 3.9D-02, -1.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235284 1 O pz 212 0.235216 8 O pz
13 0.214367 1 O pz 216 0.214354 8 O pz
5 0.161166 1 O pz 208 0.161124 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659520D-01
MO Center= 1.3D-03, -8.8D-02, 6.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207402 6 C pz 183 -0.207376 7 C pz
67 0.193939 3 C pz 96 0.194003 4 C pz
158 -0.169775 6 C pz 187 -0.169683 7 C pz
71 0.161778 3 C pz 100 0.162024 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152617D-01
MO Center= -4.7D-04, 2.1D-02, -3.2D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194940 2 C pz 125 0.194842 5 C pz
9 0.185858 1 O pz 212 -0.185419 8 O pz
13 0.182664 1 O pz 42 -0.181983 2 C pz
129 0.182592 5 C pz 216 -0.182139 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.453195D-02
MO Center= -3.2D-04, 3.5D-02, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.554859 3 C pz 104 -0.539045 4 C pz
162 0.385165 6 C pz 191 -0.378840 7 C pz
71 0.300869 3 C pz 100 -0.301472 4 C pz
158 0.294877 6 C pz 187 -0.292516 7 C pz
154 0.203132 6 C pz 183 -0.203181 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570178D-02
MO Center= -4.3D-02, 2.2D+00, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.608490 2 C s 130 3.600839 5 C s
246 -1.721521 10 H s 256 -1.718043 11 H s
74 1.232264 3 C py 103 1.237918 4 C py
101 -0.884153 4 C s 72 -0.879407 3 C s
131 -0.672862 5 C px 44 0.660716 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002372D-02
MO Center= -2.4D-02, 1.5D+00, -6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.914372 2 C s 130 -1.913440 5 C s
159 -1.424320 6 C s 188 1.420142 7 C s
246 -1.324152 10 H s 256 1.324983 11 H s
74 1.061170 3 C py 103 -1.062825 4 C py
236 -1.016281 9 H s 286 1.017690 14 H s
Vector 33 Occ=0.000000D+00 E= 5.430006D-03
MO Center= 4.1D-03, 4.7D-02, 4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.702497 5 C s 188 -0.672331 7 C s
159 -0.655945 6 C s 43 0.646105 2 C s
133 0.617363 5 C pz 46 0.550866 2 C pz
42 0.437325 2 C pz 129 0.438668 5 C pz
104 -0.385481 4 C pz 44 0.353137 2 C px
Vector 34 Occ=0.000000D+00 E= 1.203566D-02
MO Center= 4.1D-02, -2.8D+00, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.834474 2 C s 130 3.828054 5 C s
266 -3.160116 12 H s 276 -3.160264 13 H s
72 -2.891953 3 C s 101 -2.894191 4 C s
190 -1.923972 7 C py 161 -1.874875 6 C py
160 1.786335 6 C px 189 -1.726744 7 C px
Vector 35 Occ=0.000000D+00 E= 1.674527D-02
MO Center= -3.5D-02, 2.0D+00, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.096504 6 C s 188 5.093032 7 C s
72 -4.143142 3 C s 101 -4.144590 4 C s
132 2.936352 5 C py 43 -2.921520 2 C s
130 -2.922042 5 C s 45 2.877084 2 C py
246 2.664768 10 H s 256 2.662768 11 H s
Vector 36 Occ=0.000000D+00 E= 3.793441D-02
MO Center= 1.6D-02, -1.2D+00, 3.6D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.661528 6 C px 189 5.575877 7 C px
266 -5.363961 12 H s 276 5.363826 13 H s
246 -4.776121 10 H s 256 4.775432 11 H s
45 -4.258460 2 C py 132 4.271231 5 C py
73 -3.834622 3 C px 102 -3.746850 4 C px
Vector 37 Occ=0.000000D+00 E= 5.221738D-02
MO Center= 4.6D-03, 1.3D-01, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.485045 2 C s 130 15.472919 5 C s
159 -14.008316 6 C s 188 -13.985933 7 C s
44 6.835372 2 C px 131 -6.715754 5 C px
132 -4.004750 5 C py 45 -3.806127 2 C py
161 -3.419676 6 C py 190 -3.408936 7 C py
Vector 38 Occ=0.000000D+00 E= 5.819843D-02
MO Center= -5.4D-03, 6.4D-01, 1.7D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.817739 10 H s 256 -5.820482 11 H s
72 -4.773143 3 C s 101 4.763013 4 C s
74 -4.454784 3 C py 103 4.415487 4 C py
266 -3.418131 12 H s 276 3.415239 13 H s
130 3.182089 5 C s 43 -3.144655 2 C s
Vector 39 Occ=0.000000D+00 E= 6.521833D-02
MO Center= -2.1D-02, 6.5D-01, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.168281 2 C s 130 1.139332 5 C s
159 -0.880922 6 C s 188 -0.839404 7 C s
104 -0.410972 4 C pz 75 -0.387016 3 C pz
131 -0.388879 5 C px 44 0.314746 2 C px
45 -0.267319 2 C py 132 -0.266738 5 C py
Vector 40 Occ=0.000000D+00 E= 8.447957D-02
MO Center= -2.7D-02, 1.0D+00, -8.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.749443 3 C s 101 -6.654326 4 C s
130 6.653147 5 C s 43 6.602765 2 C s
45 4.924343 2 C py 188 4.912981 7 C s
132 4.886128 5 C py 159 4.887975 6 C s
103 2.860289 4 C py 74 2.773620 3 C py
Vector 41 Occ=0.000000D+00 E= 8.472459D-02
MO Center= 2.0D-02, 4.2D-01, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.543909 4 C s 75 1.454709 3 C pz
104 -1.366423 4 C pz 43 -1.210189 2 C s
159 -1.214905 6 C s 188 -1.084900 7 C s
45 -1.067342 2 C py 72 1.055707 3 C s
132 -0.995502 5 C py 130 -0.950824 5 C s
Vector 42 Occ=0.000000D+00 E= 8.710452D-02
MO Center= -3.9D-03, -5.6D-01, -3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.959059 7 C s 72 0.944464 3 C s
101 0.808130 4 C s 159 -0.787653 6 C s
132 -0.765542 5 C py 75 -0.725792 3 C pz
162 0.712528 6 C pz 104 -0.690585 4 C pz
43 -0.665490 2 C s 45 -0.668074 2 C py
Vector 43 Occ=0.000000D+00 E= 9.032367D-02
MO Center= -3.1D-02, 1.3D+00, -1.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.248010 6 C s 188 -8.267116 7 C s
73 7.178894 3 C px 102 7.187154 4 C px
189 -6.663246 7 C px 160 -6.516454 6 C px
72 6.455146 3 C s 101 -6.475147 4 C s
161 -4.924998 6 C py 190 4.734665 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048030D-01
MO Center= 1.6D-02, -1.0D+00, 1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.645331 2 C s 130 19.635496 5 C s
72 -11.781534 3 C s 101 -11.776500 4 C s
159 -7.199590 6 C s 188 -7.181624 7 C s
131 -6.685136 5 C px 44 6.643183 2 C px
190 -5.090240 7 C py 161 -5.055138 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106722D-01
MO Center= -3.2D-02, 2.2D+00, -1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.094659 2 C s 130 26.098345 5 C s
159 -19.725866 6 C s 188 -19.700609 7 C s
44 7.873457 2 C px 131 -7.647013 5 C px
132 -7.563554 5 C py 45 -7.332458 2 C py
246 -6.674427 10 H s 256 -6.668110 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153824D-01
MO Center= -1.8D-02, 4.2D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.194365 3 C px 102 18.280783 4 C px
72 17.576637 3 C s 101 -17.578910 4 C s
43 11.823340 2 C s 130 -11.848650 5 C s
132 -9.818903 5 C py 45 9.769324 2 C py
189 -7.598148 7 C px 160 -7.543708 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214272D-01
MO Center= 3.6D-02, -2.4D+00, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.020178 6 C s 188 7.013975 7 C s
266 -5.693621 12 H s 276 -5.693431 13 H s
160 5.220044 6 C px 189 -5.129289 7 C px
43 -4.805465 2 C s 130 -4.797616 5 C s
103 -3.274905 4 C py 74 -3.254554 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302185D-01
MO Center= 2.3D-03, -6.3D-02, 6.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.221694 2 C pz 133 3.218957 5 C pz
104 -1.588340 4 C pz 191 -1.576468 7 C pz
162 -1.543713 6 C pz 75 -1.515589 3 C pz
72 1.245136 3 C s 130 -1.102427 5 C s
101 0.874328 4 C s 43 -0.707425 2 C s
Vector 49 Occ=0.000000D+00 E= 1.360296D-01
MO Center= 3.1D-03, -1.8D-01, 3.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.931708 3 C pz 104 -2.717456 4 C pz
191 -1.966755 7 C pz 162 1.826162 6 C pz
102 -1.330996 4 C px 72 -1.036542 3 C s
160 0.859953 6 C px 132 0.785832 5 C py
133 0.760493 5 C pz 46 -0.747398 2 C pz
Vector 50 Occ=0.000000D+00 E= 1.374471D-01
MO Center= 3.3D-03, -1.0D-01, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.414154 5 C py 45 2.388865 2 C py
43 -1.815138 2 C s 130 -1.810962 5 C s
73 1.714985 3 C px 72 1.654448 3 C s
102 -1.662251 4 C px 101 1.649293 4 C s
103 -1.571218 4 C py 74 -1.529139 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393249D-01
MO Center= -1.2D-02, 8.1D-01, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.579630 3 C s 101 25.577514 4 C s
43 -21.373053 2 C s 130 -21.322675 5 C s
132 -10.844679 5 C py 45 -10.776403 2 C py
188 -8.508027 7 C s 159 -8.455292 6 C s
102 7.294126 4 C px 73 -7.152045 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413444D-01
MO Center= -5.9D-03, 2.7D-01, -6.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.551702 6 C px 189 -14.451375 7 C px
45 13.444148 2 C py 132 -13.388097 5 C py
73 11.669838 3 C px 102 11.390888 4 C px
159 11.185058 6 C s 188 -11.150671 7 C s
246 8.892471 10 H s 256 -8.886019 11 H s
Vector 53 Occ=0.000000D+00 E= 1.460816D-01
MO Center= -2.3D-03, -5.2D-02, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.208477 2 C pz 133 -5.137004 5 C pz
162 4.435468 6 C pz 191 -4.296558 7 C pz
104 4.217110 4 C pz 75 -4.187600 3 C pz
130 1.370068 5 C s 189 -1.130173 7 C px
43 -1.055571 2 C s 188 -0.959519 7 C s
Vector 54 Occ=0.000000D+00 E= 1.549876D-01
MO Center= 2.8D-02, -1.6D+00, 4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.361636 3 C s 101 -17.352562 4 C s
160 -15.900053 6 C px 189 -15.809065 7 C px
102 15.467275 4 C px 73 15.248543 3 C px
159 11.809002 6 C s 188 -11.785828 7 C s
132 -10.908639 5 C py 45 10.841212 2 C py
Vector 55 Occ=0.000000D+00 E= 1.604409D-01
MO Center= -1.6D-03, 4.0D-01, 3.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.057918 2 C s 130 -24.046624 5 C s
159 -17.501538 6 C s 188 17.469947 7 C s
189 11.113681 7 C px 160 10.911350 6 C px
72 9.155640 3 C s 101 -9.136469 4 C s
161 9.036324 6 C py 190 -8.737558 7 C py
Vector 56 Occ=0.000000D+00 E= 1.773561D-01
MO Center= 6.8D-03, -4.4D-01, -2.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.135722 3 C s 101 36.117332 4 C s
159 -30.754625 6 C s 188 -30.754998 7 C s
45 -21.041280 2 C py 132 -20.867009 5 C py
189 12.247247 7 C px 160 -12.130856 6 C px
74 -8.376517 3 C py 103 -8.223464 4 C py
Vector 57 Occ=0.000000D+00 E= 1.898309D-01
MO Center= 1.5D-03, -2.1D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -5.058671 6 C pz 43 4.933123 2 C s
104 -4.877412 4 C pz 191 4.738832 7 C pz
130 -4.705558 5 C s 133 4.502359 5 C pz
46 -4.442710 2 C pz 75 4.253216 3 C pz
73 3.169353 3 C px 101 -2.958183 4 C s
Vector 58 Occ=0.000000D+00 E= 1.945223D-01
MO Center= -1.2D-02, 8.1D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.581550 3 C s 101 48.658116 4 C s
159 -41.341472 6 C s 188 -41.334882 7 C s
132 -29.561814 5 C py 45 -29.375394 2 C py
102 15.970830 4 C px 73 -15.870043 3 C px
161 -8.926881 6 C py 190 -8.741966 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958926D-01
MO Center= 7.5D-03, -2.9D-01, 2.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.546422 2 C s 130 -52.472717 5 C s
72 31.778835 3 C s 101 -31.797840 4 C s
102 30.748221 4 C px 73 30.341174 3 C px
159 -19.667436 6 C s 188 19.616854 7 C s
189 15.001260 7 C px 160 14.704005 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083060D-01
MO Center= -1.6D-03, 4.8D-02, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.210476 2 C s 130 69.331152 5 C s
159 -32.918222 6 C s 188 -32.900462 7 C s
72 -31.308605 3 C s 101 -31.174473 4 C s
44 18.632690 2 C px 131 -18.589166 5 C px
103 11.386455 4 C py 74 11.281845 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126513D-01
MO Center= 8.5D-03, -6.1D-01, 6.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.757204 6 C s 188 -43.728528 7 C s
189 -37.536108 7 C px 160 -37.199642 6 C px
45 27.065449 2 C py 132 -27.150647 5 C py
43 -23.937982 2 C s 130 23.858872 5 C s
72 21.957870 3 C s 101 -21.915933 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227434D-01
MO Center= -1.2D-02, 5.1D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.437109 4 C s 72 24.840763 3 C s
189 -22.764496 7 C px 160 -22.231243 6 C px
159 21.785596 6 C s 188 -20.222350 7 C s
102 18.104434 4 C px 73 17.963017 3 C px
45 16.793533 2 C py 132 -15.880494 5 C py
Vector 63 Occ=0.000000D+00 E= 2.260331D-01
MO Center= 5.3D-02, -4.2D-02, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.012656 7 C s 159 19.446699 6 C s
130 -13.187641 5 C s 43 -12.488363 2 C s
132 9.197137 5 C py 45 8.037639 2 C py
72 -6.739327 3 C s 101 -5.352951 4 C s
160 4.391252 6 C px 161 3.962813 6 C py
Vector 64 Occ=0.000000D+00 E= 2.321881D-01
MO Center= -3.8D-02, 3.1D-02, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 59.889086 6 C s 188 59.895011 7 C s
43 -46.776422 2 C s 130 -46.563760 5 C s
132 23.176435 5 C py 45 22.667207 2 C py
44 -13.064163 2 C px 131 12.580848 5 C px
161 11.763983 6 C py 190 11.469843 7 C py
Vector 65 Occ=0.000000D+00 E= 2.556219D-01
MO Center= -6.9D-03, 9.2D-01, 7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.506058 3 C s 101 -43.560659 4 C s
102 37.018151 4 C px 73 36.488203 3 C px
189 -23.010095 7 C px 159 22.785296 6 C s
188 -22.746757 7 C s 160 -22.512735 6 C px
45 21.553699 2 C py 132 -21.394256 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631804D-01
MO Center= 4.5D-03, -1.7D-01, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.098763 6 C s 188 29.205261 7 C s
72 -17.022431 3 C s 101 -16.844223 4 C s
43 -16.666971 2 C s 130 -16.624443 5 C s
132 15.468386 5 C py 45 15.282495 2 C py
189 -7.260260 7 C px 160 7.201990 6 C px
Vector 67 Occ=0.000000D+00 E= 2.739042D-01
MO Center= 7.0D-03, -5.6D-01, -1.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.828144 3 C s 101 10.835263 4 C s
159 -10.121575 6 C s 188 -10.116880 7 C s
160 -8.685301 6 C px 189 8.545981 7 C px
73 -6.966247 3 C px 102 6.876655 4 C px
45 -6.590355 2 C py 132 -6.549882 5 C py
Vector 68 Occ=0.000000D+00 E= 2.838009D-01
MO Center= -9.4D-03, 1.1D+00, 1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 32.970609 4 C px 73 32.683326 3 C px
101 -29.394995 4 C s 72 29.038252 3 C s
43 20.041864 2 C s 130 -19.735185 5 C s
45 18.260061 2 C py 132 -18.191539 5 C py
159 11.061121 6 C s 188 -10.964813 7 C s
Vector 69 Occ=0.000000D+00 E= 2.856677D-01
MO Center= -1.7D-02, 9.1D-02, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 13.994760 3 C px 72 13.582156 3 C s
102 13.565444 4 C px 101 -12.400667 4 C s
132 -8.331968 5 C py 45 7.786894 2 C py
188 -7.114985 7 C s 130 -6.802548 5 C s
159 6.711816 6 C s 160 -6.598758 6 C px
Vector 70 Occ=0.000000D+00 E= 2.971764D-01
MO Center= 1.5D-02, -5.5D-01, -5.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.378157 3 C s 101 41.487552 4 C s
188 -33.038917 7 C s 159 -32.809518 6 C s
45 -25.309898 2 C py 132 -25.267282 5 C py
43 -12.516118 2 C s 130 -12.180027 5 C s
160 -11.119713 6 C px 189 10.979526 7 C px
Vector 71 Occ=0.000000D+00 E= 2.982264D-01
MO Center= -1.2D-02, 5.4D-01, 4.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.415535 2 C s 130 -41.511162 5 C s
159 -29.899957 6 C s 188 29.633163 7 C s
189 22.739750 7 C px 160 22.166859 6 C px
74 18.998857 3 C py 103 -18.809721 4 C py
161 15.920330 6 C py 190 -15.317612 7 C py
Vector 72 Occ=0.000000D+00 E= 3.069018D-01
MO Center= 2.1D-02, -1.5D+00, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.357423 6 C px 189 -40.387912 7 C px
72 37.150119 3 C s 101 -37.175106 4 C s
73 35.479844 3 C px 102 35.621785 4 C px
159 35.533427 6 C s 188 -35.491526 7 C s
45 32.393485 2 C py 132 -32.358915 5 C py
Vector 73 Occ=0.000000D+00 E= 3.290810D-01
MO Center= 1.3D-02, 1.6D-01, 1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.369415 6 C s 188 22.103755 7 C s
43 -15.287209 2 C s 130 -15.076491 5 C s
132 13.133198 5 C py 45 12.948788 2 C py
101 -10.337245 4 C s 72 -10.263839 3 C s
44 -8.300288 2 C px 73 8.245561 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452646D-01
MO Center= 1.5D-02, -1.1D+00, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.708198 5 C s 43 21.898820 2 C s
188 21.773399 7 C s 159 -21.385427 6 C s
189 17.198392 7 C px 160 16.773490 6 C px
161 13.952506 6 C py 190 -13.378208 7 C py
74 -7.999777 3 C py 103 7.898645 4 C py
Vector 75 Occ=0.000000D+00 E= 3.544540D-01
MO Center= 1.0D-01, 3.4D-01, 5.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 69.762434 5 C s 43 57.762942 2 C s
188 -36.949609 7 C s 159 -24.692327 6 C s
101 -21.867381 4 C s 72 -20.528078 3 C s
131 -14.229601 5 C px 44 12.138811 2 C px
217 -10.174546 8 O s 103 9.659741 4 C py
Vector 76 Occ=0.000000D+00 E= 3.547511D-01
MO Center= -7.5D-02, -2.5D-01, 1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.270076 2 C s 159 -30.760177 6 C s
160 21.560069 6 C px 189 21.464068 7 C px
188 13.185500 7 C s 45 -11.374978 2 C py
132 9.879917 5 C py 72 -8.721119 3 C s
44 7.935362 2 C px 266 -6.736725 12 H s
Vector 77 Occ=0.000000D+00 E= 3.591963D-01
MO Center= -1.6D-02, 3.2D-02, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.235429 3 C px 102 12.228066 4 C px
101 -11.970348 4 C s 72 11.656854 3 C s
43 10.518630 2 C s 14 -9.872218 1 O s
217 9.742834 8 O s 130 -9.535433 5 C s
132 -8.779803 5 C py 45 8.618562 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637111D-01
MO Center= -2.7D-03, 5.8D-02, 6.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.716526 1 O s 217 5.697420 8 O s
44 4.902770 2 C px 131 -4.845010 5 C px
72 4.810910 3 C s 101 4.825421 4 C s
73 -4.308440 3 C px 102 4.270993 4 C px
43 -2.787476 2 C s 130 -2.736416 5 C s
Vector 79 Occ=0.000000D+00 E= 3.916277D-01
MO Center= 1.5D-02, -8.2D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.286499 6 C s 188 31.187810 7 C s
72 -18.102795 3 C s 101 -18.064687 4 C s
43 -17.272817 2 C s 130 -17.146452 5 C s
132 16.932535 5 C py 45 16.747628 2 C py
161 10.497063 6 C py 190 10.525504 7 C py
Vector 80 Occ=0.000000D+00 E= 4.206789D-01
MO Center= 4.6D-02, -3.3D-02, 5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.183574 2 C s 130 -43.863932 5 C s
159 -23.170582 6 C s 188 22.325558 7 C s
72 20.918826 3 C s 101 -20.348960 4 C s
189 19.293158 7 C px 160 18.868763 6 C px
102 18.149296 4 C px 73 17.593330 3 C px
Vector 81 Occ=0.000000D+00 E= 4.281316D-01
MO Center= -4.1D-02, -3.9D-01, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.926104 4 C s 72 14.897175 3 C s
188 -13.999160 7 C s 159 -12.911777 6 C s
45 -10.828903 2 C py 132 -10.875685 5 C py
14 7.926216 1 O s 44 7.904756 2 C px
217 7.525251 8 O s 131 -7.302602 5 C px
Vector 82 Occ=0.000000D+00 E= 4.473715D-01
MO Center= -1.2D-02, 7.0D-01, -2.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.728587 7 C s 159 21.619956 6 C s
101 -17.400919 4 C s 72 -17.263891 3 C s
132 11.371733 5 C py 45 11.239146 2 C py
68 6.217199 3 C s 97 6.248038 4 C s
130 -5.459611 5 C s 44 -5.403764 2 C px
Vector 83 Occ=0.000000D+00 E= 4.752518D-01
MO Center= -9.5D-03, 5.7D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.388075 3 C s 97 -8.370356 4 C s
72 -7.688251 3 C s 101 7.713237 4 C s
74 -7.571184 3 C py 103 7.496018 4 C py
159 -7.035488 6 C s 188 7.054926 7 C s
189 6.792267 7 C px 160 6.571538 6 C px
Vector 84 Occ=0.000000D+00 E= 4.808005D-01
MO Center= -6.8D-03, 6.4D-02, -5.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.219792 3 C s 101 29.289855 4 C s
43 -15.282517 2 C s 130 -15.028111 5 C s
45 -13.781291 2 C py 188 -13.771874 7 C s
132 -13.667711 5 C py 159 -13.618621 6 C s
102 6.047509 4 C px 73 -6.014498 3 C px
Vector 85 Occ=0.000000D+00 E= 4.889692D-01
MO Center= 2.1D-03, 1.7D-01, 3.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.365632 4 C s 72 4.046281 3 C s
188 -2.693837 7 C s 159 -2.597199 6 C s
45 -2.272442 2 C py 132 -2.152168 5 C py
43 -1.612359 2 C s 133 -1.457130 5 C pz
46 -1.368325 2 C pz 130 -1.175234 5 C s
Vector 86 Occ=0.000000D+00 E= 4.927796D-01
MO Center= -2.5D-03, 3.7D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.819152 2 C s 130 4.520634 5 C s
39 4.481567 2 C s 126 4.478802 5 C s
14 -4.179275 1 O s 217 -4.089190 8 O s
72 3.842537 3 C s 101 3.685881 4 C s
235 3.538847 9 H s 285 3.506261 14 H s
Vector 87 Occ=0.000000D+00 E= 5.046619D-01
MO Center= 1.2D-03, -5.3D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.134631 6 C s 188 -11.081401 7 C s
155 -8.676674 6 C s 184 8.695339 7 C s
43 -8.209370 2 C s 130 8.086212 5 C s
161 -6.408648 6 C py 190 6.300701 7 C py
68 5.410759 3 C s 97 -5.398414 4 C s
center of mass
--------------
x = 0.00023822 y = -0.02464641 z = -0.00082216
moments of inertia (a.u.)
------------------
335.022601834187 -11.759650281785 138.441323902414
-11.759650281785 1217.677264826525 5.449869844147
138.441323902414 5.449869844147 1520.669835137716
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.021001 -0.001972 -0.001972 -0.017057
1 0 1 0 1.015305 0.431232 0.431232 0.152842
1 0 0 1 -0.057979 0.034511 0.034511 -0.127001
2 2 0 0 -33.298483 -339.685027 -339.685027 646.071570
2 1 1 0 -0.076566 -3.022824 -3.022824 5.969081
2 1 0 1 -0.527845 36.976155 36.976155 -74.480156
2 0 2 0 -29.524266 -111.883790 -111.883790 194.243315
2 0 1 1 -0.196559 1.526595 1.526595 -3.249748
2 0 0 2 -37.449854 -23.041277 -23.041277 8.632701
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.193724 -0.212361 0.600600 0.000136 0.000117 0.000179
2 C -2.619182 -0.052052 0.299951 -0.000428 0.000325 -0.000054
3 C -1.341953 2.234998 0.127630 -0.000363 -0.000066 0.000056
4 C 1.274533 2.271027 -0.173417 0.000372 -0.000084 -0.000004
5 C 2.619094 0.020121 -0.304146 0.000384 0.000329 -0.000178
6 C 1.335159 -2.272393 -0.125298 -0.000502 -0.000399 -0.000006
7 C -1.266300 -2.308212 0.175106 0.000497 -0.000371 -0.000087
8 O 5.198181 -0.069018 -0.595739 -0.000091 0.000127 0.000272
9 H -5.916225 1.453998 0.593712 -0.000118 0.000020 -0.000168
10 H -2.373839 3.999872 0.232801 -0.000143 0.000015 0.000092
11 H 2.255057 4.063678 -0.298822 0.000162 0.000031 0.000067
12 H 2.399584 -4.012624 -0.225409 0.000241 -0.000024 0.000014
13 H -2.277703 -4.077128 0.314430 -0.000223 -0.000035 0.000058
14 H 5.852301 1.615142 -0.781563 0.000074 0.000016 -0.000242
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.17 | 285.45 |
----------------------------------------
| WALL | 0.17 | 285.98 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -382.82227920 -6.9D-06 0.00055 0.00013 0.00533 0.01932 5484.3
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 1.37427 -0.00003
2 Stretch 1 9 0.96112 0.00007
3 Stretch 2 3 1.38919 -0.00003
4 Stretch 2 7 1.39367 0.00054
5 Stretch 3 4 1.39385 0.00055
6 Stretch 3 10 1.08328 0.00009
7 Stretch 4 5 1.38918 -0.00003
8 Stretch 4 11 1.08330 0.00010
9 Stretch 5 6 1.39367 0.00054
10 Stretch 5 8 1.37430 -0.00003
11 Stretch 6 7 1.38591 0.00009
12 Stretch 6 12 1.08080 0.00015
13 Stretch 7 13 1.08079 0.00015
14 Stretch 8 14 0.96112 0.00007
15 Bend 1 2 3 122.93591 -0.00005
16 Bend 1 2 7 117.50697 0.00006
17 Bend 2 1 9 109.71148 0.00008
18 Bend 2 3 4 120.17969 0.00003
19 Bend 2 3 10 120.16341 -0.00008
20 Bend 2 7 6 120.26314 -0.00002
21 Bend 2 7 13 118.96922 -0.00009
22 Bend 3 2 7 119.55680 -0.00001
23 Bend 3 4 5 120.18145 0.00003
24 Bend 3 4 11 119.65457 0.00005
25 Bend 4 3 10 119.65659 0.00005
26 Bend 4 5 6 119.55732 -0.00001
27 Bend 4 5 8 122.93314 -0.00005
28 Bend 5 4 11 120.16368 -0.00008
29 Bend 5 6 7 120.26124 -0.00002
30 Bend 5 6 12 118.96548 -0.00009
31 Bend 5 8 14 109.71346 0.00008
32 Bend 6 5 8 117.50900 0.00006
33 Bend 6 7 13 120.76761 0.00011
34 Bend 7 6 12 120.77328 0.00011
35 Torsion 1 2 3 4 179.92078 0.00001
36 Torsion 1 2 3 10 0.12437 0.00002
37 Torsion 1 2 7 6 -179.95968 -0.00001
38 Torsion 1 2 7 13 0.09371 -0.00001
39 Torsion 2 3 4 5 0.03495 0.00000
40 Torsion 2 3 4 11 -179.76652 0.00002
41 Torsion 2 7 6 5 0.01986 0.00000
42 Torsion 2 7 6 12 -179.95447 -0.00000
43 Torsion 3 2 1 9 2.44041 0.00009
44 Torsion 3 2 7 6 -0.16131 -0.00002
45 Torsion 3 2 7 13 179.89208 -0.00002
46 Torsion 3 4 5 6 -0.17621 -0.00002
47 Torsion 3 4 5 8 -179.89988 -0.00001
48 Torsion 4 3 2 7 0.13387 0.00002
49 Torsion 4 5 6 7 0.14902 0.00002
50 Torsion 4 5 6 12 -179.87619 0.00002
51 Torsion 4 5 8 14 -3.17757 -0.00011
52 Torsion 5 4 3 10 179.83240 -0.00001
53 Torsion 5 6 7 13 179.96550 0.00000
54 Torsion 6 5 4 11 179.62424 -0.00004
55 Torsion 6 5 8 14 177.09344 -0.00010
56 Torsion 7 2 1 9 -177.76857 0.00007
57 Torsion 7 2 3 10 -179.66254 0.00004
58 Torsion 7 6 5 8 179.88754 0.00001
59 Torsion 8 5 4 11 -0.09943 -0.00002
60 Torsion 8 5 6 12 -0.13768 0.00001
61 Torsion 10 3 4 11 0.03093 0.00000
62 Torsion 12 6 7 13 -0.00883 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.45500E-07
Largest S eigenvalue : 5.77004E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.45D-07 5.77D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 5476.8
Time prior to 1st pass: 5476.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222763499 -7.28D+02 1.16D-04 4.46D-05 5572.1
d= 0,ls=0.0,diis 2 -382.8222833360 -6.99D-06 7.47D-06 7.81D-07 5667.3
d= 0,ls=0.0,diis 3 -382.8222832610 7.49D-08 2.86D-06 1.98D-06 5762.6
Total DFT energy = -382.822283261028
One electron energy = -1203.189797658150
Coulomb energy = 527.539599087551
Exchange-Corr. energy = -52.048819218839
Nuclear repulsion energy = 344.876734528410
Numeric. integr. density = 58.000004921202
Total iterative time = 285.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017931D+01
MO Center= 2.3D-02, -1.2D+00, 1.2D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.401174 6 C s 175 -0.398172 7 C s
147 0.321278 6 C s 176 -0.318873 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065655D+00
MO Center= -7.5D-02, 7.1D-02, 3.3D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.364158 1 O s 209 0.353750 8 O s
10 0.243858 1 O s 213 0.236502 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064614D+00
MO Center= 7.2D-02, 7.4D-02, -1.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.365422 8 O s 6 0.355052 1 O s
213 -0.258247 8 O s 10 0.251310 1 O s
Vector 11 Occ=2.000000D+00 E=-8.593789D-01
MO Center= -6.7D-04, 2.8D-02, -1.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209748 3 C s 93 0.209735 4 C s
151 0.205351 6 C s 180 0.205356 7 C s
35 0.185851 2 C s 122 0.185833 5 C s
Vector 12 Occ=2.000000D+00 E=-7.619893D-01
MO Center= -6.3D-04, 3.0D-02, -1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251032 3 C s 93 0.251003 4 C s
151 -0.249892 6 C s 180 -0.249897 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427297D-01
MO Center= -1.0D-04, -1.3D-02, -2.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280816 2 C s 122 -0.280808 5 C s
Vector 14 Occ=2.000000D+00 E=-6.401186D-01
MO Center= -4.8D-03, 2.7D-01, -4.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217199 3 C s 93 -0.217186 4 C s
151 0.167632 6 C s 180 -0.167510 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256582D-01
MO Center= 2.2D-03, -1.5D-01, -1.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208763 2 C s 122 0.208753 5 C s
7 0.152049 1 O px
Vector 16 Occ=2.000000D+00 E=-5.605472D-01
MO Center= -4.7D-03, 2.8D-01, -4.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.165408 6 C s 188 0.165403 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429901D-01
MO Center= 4.6D-03, -2.9D-01, -1.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188190 1 O px 210 0.183680 8 O px
151 0.174782 6 C s 180 -0.174795 7 C s
43 -0.162550 2 C s 130 0.162142 5 C s
73 -0.150422 3 C px 102 -0.150819 4 C px
Vector 18 Occ=2.000000D+00 E=-5.022153D-01
MO Center= -3.8D-03, 2.3D-01, -3.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176341 3 C px 94 -0.176992 4 C px
72 0.158057 3 C s 101 0.158137 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584726D-01
MO Center= -7.1D-03, 4.8D-01, -5.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164567 2 C s 122 -0.164613 5 C s
Vector 20 Occ=2.000000D+00 E=-4.366938D-01
MO Center= -3.8D-03, 2.6D-01, -3.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150748 7 C py
Vector 21 Occ=2.000000D+00 E=-4.251606D-01
MO Center= 9.4D-03, -4.1D-02, -8.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.178465 8 O pz 9 0.175306 1 O pz
38 0.157119 2 C pz 125 0.156086 5 C pz
216 0.152616 8 O pz 13 0.150393 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.175570D-01
MO Center= 5.2D-03, -9.3D-01, 2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.251213 6 C px 181 -0.246473 7 C px
148 0.177834 6 C px 177 -0.174881 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142113D-01
MO Center= 2.7D-03, -3.7D-01, 1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190437 1 O py 211 -0.186694 8 O py
10 -0.168049 1 O s 213 0.168047 8 O s
Vector 24 Occ=2.000000D+00 E=-3.978983D-01
MO Center= 8.7D-04, -3.2D-02, -6.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.247470 8 O pz 9 0.245942 1 O pz
216 -0.217480 8 O pz 13 0.215910 1 O pz
208 -0.169300 8 O pz 5 0.168233 1 O pz
Vector 25 Occ=2.000000D+00 E=-3.736423D-01
MO Center= -2.3D-03, 2.2D-01, -3.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272377 6 C s 188 0.272748 7 C s
8 0.194633 1 O py 72 -0.193979 3 C s
101 -0.194624 4 C s 211 0.191060 8 O py
65 0.165905 3 C px 94 -0.165578 4 C px
45 0.157774 2 C py 132 0.157961 5 C py
Vector 26 Occ=2.000000D+00 E=-3.508283D-01
MO Center= 2.7D-03, -1.1D-01, -1.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170505 2 C py 124 -0.170007 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193325D-01
MO Center= 4.1D-04, 3.9D-02, -1.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235351 1 O pz 212 0.235395 8 O pz
13 0.214432 1 O pz 216 0.214511 8 O pz
5 0.161213 1 O pz 208 0.161246 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659697D-01
MO Center= 1.1D-03, -8.8D-02, -5.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207409 6 C pz 183 -0.207383 7 C pz
67 0.193919 3 C pz 96 0.193974 4 C pz
158 -0.169770 6 C pz 187 -0.169684 7 C pz
71 0.161774 3 C pz 100 0.161992 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152797D-01
MO Center= -4.1D-04, 2.1D-02, -4.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194883 2 C pz 125 0.194852 5 C pz
9 0.185859 1 O pz 212 -0.185548 8 O pz
13 0.182677 1 O pz 42 -0.181887 2 C pz
129 0.182609 5 C pz 216 -0.182261 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.453594D-02
MO Center= -5.8D-04, 3.5D-02, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.554223 3 C pz 104 -0.540127 4 C pz
162 0.385136 6 C pz 191 -0.378910 7 C pz
71 0.301047 3 C pz 100 -0.301558 4 C pz
158 0.294730 6 C pz 187 -0.292603 7 C pz
154 0.203123 6 C pz 183 -0.203174 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.569553D-02
MO Center= -4.2D-02, 2.2D+00, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.618093 2 C s 130 3.611078 5 C s
246 -1.723213 10 H s 256 -1.720088 11 H s
103 1.240563 4 C py 74 1.233911 3 C py
101 -0.887028 4 C s 72 -0.882059 3 C s
131 -0.675375 5 C px 44 0.663253 2 C px
Vector 32 Occ=0.000000D+00 E=-1.001614D-02
MO Center= -2.4D-02, 1.5D+00, -5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.916206 2 C s 130 -1.918160 5 C s
159 -1.425622 6 C s 188 1.423735 7 C s
246 -1.325121 10 H s 256 1.326699 11 H s
74 1.062959 3 C py 103 -1.065117 4 C py
236 -1.016621 9 H s 286 1.017788 14 H s
Vector 33 Occ=0.000000D+00 E= 5.467661D-03
MO Center= 3.3D-03, 4.5D-02, 3.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.644142 5 C s 133 0.613768 5 C pz
188 -0.602327 7 C s 43 0.592404 2 C s
159 -0.588769 6 C s 46 0.554363 2 C pz
42 0.437555 2 C pz 129 0.438956 5 C pz
104 -0.383277 4 C pz 75 -0.347109 3 C pz
Vector 34 Occ=0.000000D+00 E= 1.203869D-02
MO Center= 4.1D-02, -2.8D+00, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.843533 2 C s 130 3.838440 5 C s
266 -3.160938 12 H s 276 -3.161429 13 H s
72 -2.894240 3 C s 101 -2.896904 4 C s
190 -1.926373 7 C py 161 -1.876965 6 C py
160 1.786185 6 C px 189 -1.727049 7 C px
Vector 35 Occ=0.000000D+00 E= 1.672689D-02
MO Center= -3.4D-02, 2.0D+00, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.105351 6 C s 188 5.103490 7 C s
72 -4.143066 3 C s 101 -4.143761 4 C s
43 -2.931951 2 C s 130 -2.932856 5 C s
132 2.938564 5 C py 45 2.880687 2 C py
246 2.664567 10 H s 256 2.662804 11 H s
Vector 36 Occ=0.000000D+00 E= 3.794294D-02
MO Center= 1.6D-02, -1.2D+00, 3.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.658302 6 C px 189 5.571896 7 C px
266 -5.365911 12 H s 276 5.365722 13 H s
246 -4.778494 10 H s 256 4.778310 11 H s
45 -4.254277 2 C py 132 4.267846 5 C py
73 -3.827162 3 C px 102 -3.739061 4 C px
Vector 37 Occ=0.000000D+00 E= 5.220963D-02
MO Center= 2.7D-03, 1.3D-01, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.506852 2 C s 130 15.496512 5 C s
159 -14.014899 6 C s 188 -14.000037 7 C s
44 6.838615 2 C px 131 -6.719593 5 C px
132 -4.000655 5 C py 45 -3.807435 2 C py
161 -3.420657 6 C py 190 -3.413134 7 C py
Vector 38 Occ=0.000000D+00 E= 5.821584D-02
MO Center= -6.3D-03, 6.4D-01, 1.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.818746 10 H s 256 -5.821374 11 H s
72 -4.774660 3 C s 101 4.766396 4 C s
74 -4.456357 3 C py 103 4.416140 4 C py
266 -3.422013 12 H s 276 3.419692 13 H s
130 3.177681 5 C s 43 -3.145905 2 C s
Vector 39 Occ=0.000000D+00 E= 6.521787D-02
MO Center= -1.9D-02, 6.6D-01, -7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.105697 2 C s 130 1.087001 5 C s
159 -0.823727 6 C s 188 -0.785979 7 C s
104 -0.410634 4 C pz 75 -0.387766 3 C pz
131 -0.369094 5 C px 44 0.298919 2 C px
46 -0.261612 2 C pz 45 -0.243751 2 C py
Vector 40 Occ=0.000000D+00 E= 8.449943D-02
MO Center= -2.5D-02, 1.0D+00, -1.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.776924 3 C s 101 -6.693433 4 C s
130 6.676983 5 C s 43 6.619078 2 C s
45 4.951888 2 C py 188 4.939393 7 C s
132 4.912824 5 C py 159 4.929621 6 C s
103 2.870656 4 C py 74 2.788619 3 C py
Vector 41 Occ=0.000000D+00 E= 8.473888D-02
MO Center= 1.5D-02, 4.2D-01, 7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.458399 3 C pz 101 1.441762 4 C s
104 -1.378417 4 C pz 43 -1.182964 2 C s
159 -1.081343 6 C s 188 -1.038547 7 C s
45 -0.985448 2 C py 72 0.980106 3 C s
132 -0.926259 5 C py 130 -0.850832 5 C s
Vector 42 Occ=0.000000D+00 E= 8.709256D-02
MO Center= -2.3D-03, -5.7D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.849000 3 C s 188 -0.840867 7 C s
75 -0.725215 3 C pz 101 0.721085 4 C s
162 0.710623 6 C pz 104 -0.691969 4 C pz
132 -0.679284 5 C py 159 -0.678432 6 C s
191 0.668775 7 C pz 43 -0.625050 2 C s
Vector 43 Occ=0.000000D+00 E= 9.031852D-02
MO Center= -2.9D-02, 1.3D+00, -1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.257285 6 C s 188 -8.275796 7 C s
73 7.174606 3 C px 102 7.187017 4 C px
189 -6.673857 7 C px 160 -6.527088 6 C px
72 6.454254 3 C s 101 -6.475533 4 C s
161 -4.930127 6 C py 190 4.739572 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048223D-01
MO Center= 1.6D-02, -1.0D+00, 1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.638644 2 C s 130 19.627289 5 C s
72 -11.770324 3 C s 101 -11.770974 4 C s
159 -7.198013 6 C s 188 -7.184444 7 C s
131 -6.685603 5 C px 44 6.641815 2 C px
190 -5.096815 7 C py 161 -5.057560 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106407D-01
MO Center= -3.2D-02, 2.2D+00, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.139108 2 C s 130 26.138801 5 C s
159 -19.732584 6 C s 188 -19.719296 7 C s
44 7.879126 2 C px 131 -7.654619 5 C px
132 -7.554433 5 C py 45 -7.328293 2 C py
246 -6.674371 10 H s 256 -6.670908 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153823D-01
MO Center= -1.6D-02, 4.2D-01, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.188979 3 C px 102 18.276043 4 C px
72 17.561130 3 C s 101 -17.565421 4 C s
43 11.802120 2 C s 130 -11.825356 5 C s
132 -9.826704 5 C py 45 9.776344 2 C py
189 -7.607140 7 C px 160 -7.555572 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214451D-01
MO Center= 3.6D-02, -2.4D+00, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.018321 6 C s 188 7.011677 7 C s
266 -5.694245 12 H s 276 -5.694768 13 H s
160 5.216912 6 C px 189 -5.129009 7 C px
43 -4.803561 2 C s 130 -4.794532 5 C s
103 -3.275517 4 C py 74 -3.254187 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302273D-01
MO Center= 2.1D-03, -6.5D-02, 5.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.221345 2 C pz 133 3.221354 5 C pz
104 -1.581670 4 C pz 191 -1.573890 7 C pz
162 -1.549391 6 C pz 75 -1.519636 3 C pz
72 1.033980 3 C s 130 -0.908364 5 C s
101 0.697163 4 C s 43 -0.542305 2 C s
Vector 49 Occ=0.000000D+00 E= 1.360290D-01
MO Center= 2.9D-03, -1.8D-01, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.913257 3 C pz 104 -2.737450 4 C pz
191 -1.956283 7 C pz 162 1.840799 6 C pz
102 -1.157460 4 C px 72 -0.870355 3 C s
133 0.759292 5 C pz 46 -0.748734 2 C pz
160 0.749721 6 C px 132 0.651215 5 C py
Vector 50 Occ=0.000000D+00 E= 1.374471D-01
MO Center= 2.9D-03, -1.0D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.362683 5 C py 45 2.339244 2 C py
43 -1.904290 2 C s 130 -1.900534 5 C s
72 1.770322 3 C s 101 1.764672 4 C s
73 1.685943 3 C px 102 -1.631092 4 C px
103 -1.589122 4 C py 74 -1.547605 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393416D-01
MO Center= -1.3D-02, 8.1D-01, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.601461 3 C s 101 25.606224 4 C s
43 -21.387770 2 C s 130 -21.352662 5 C s
132 -10.860641 5 C py 45 -10.803192 2 C py
159 -8.470442 6 C s 188 -8.501660 7 C s
102 7.299567 4 C px 73 -7.166176 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413589D-01
MO Center= -5.4D-03, 2.7D-01, -6.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.536967 6 C px 189 -14.423428 7 C px
45 13.418559 2 C py 132 -13.377582 5 C py
73 11.632899 3 C px 102 11.362037 4 C px
159 11.156393 6 C s 188 -11.134316 7 C s
246 8.895965 10 H s 256 -8.892168 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461177D-01
MO Center= -1.7D-03, -5.2D-02, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.212146 2 C pz 133 -5.147508 5 C pz
162 4.440610 6 C pz 191 -4.302770 7 C pz
75 -4.201881 3 C pz 104 4.211338 4 C pz
130 1.165129 5 C s 189 -1.119523 7 C px
43 -0.892934 2 C s 131 -0.885722 5 C px
Vector 54 Occ=0.000000D+00 E= 1.549949D-01
MO Center= 2.8D-02, -1.6D+00, 4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.358782 3 C s 101 -17.353791 4 C s
160 -15.912488 6 C px 189 -15.818997 7 C px
102 15.471133 4 C px 73 15.251239 3 C px
159 11.801891 6 C s 188 -11.787943 7 C s
132 -10.921247 5 C py 45 10.851774 2 C py
Vector 55 Occ=0.000000D+00 E= 1.604270D-01
MO Center= -2.2D-03, 4.0D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.088268 2 C s 130 -24.084064 5 C s
159 -17.525861 6 C s 188 17.504621 7 C s
189 11.129870 7 C px 160 10.915629 6 C px
72 9.164354 3 C s 101 -9.148442 4 C s
161 9.037099 6 C py 190 -8.735929 7 C py
Vector 56 Occ=0.000000D+00 E= 1.773888D-01
MO Center= 6.5D-03, -4.4D-01, -4.5D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.187661 3 C s 101 36.174241 4 C s
159 -30.823812 6 C s 188 -30.824677 7 C s
45 -21.082207 2 C py 132 -20.903742 5 C py
189 12.264037 7 C px 160 -12.147339 6 C px
74 -8.386675 3 C py 103 -8.230285 4 C py
Vector 57 Occ=0.000000D+00 E= 1.898728D-01
MO Center= 1.3D-03, -2.1D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.041593 6 C pz 104 4.842129 4 C pz
191 -4.758323 7 C pz 133 -4.504550 5 C pz
46 4.445785 2 C pz 43 -4.335198 2 C s
75 -4.294426 3 C pz 130 4.099946 5 C s
73 -2.821407 3 C px 72 -2.574225 3 C s
Vector 58 Occ=0.000000D+00 E= 1.945216D-01
MO Center= -1.3D-02, 8.1D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.502480 3 C s 101 48.596909 4 C s
159 -41.371377 6 C s 188 -41.387508 7 C s
132 -29.545767 5 C py 45 -29.369692 2 C py
73 -15.875010 3 C px 102 15.952761 4 C px
161 -8.941558 6 C py 190 -8.750263 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958957D-01
MO Center= 7.3D-03, -2.9D-01, 2.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.613179 2 C s 130 -52.579896 5 C s
72 31.826362 3 C s 101 -31.802323 4 C s
102 30.797030 4 C px 73 30.386558 3 C px
159 -19.750990 6 C s 188 19.699899 7 C s
189 15.036183 7 C px 160 14.727894 6 C px
Vector 60 Occ=0.000000D+00 E= 2.082936D-01
MO Center= -2.6D-03, 4.7D-02, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.273740 2 C s 130 69.364814 5 C s
159 -32.904778 6 C s 188 -32.895119 7 C s
72 -31.354462 3 C s 101 -31.258648 4 C s
44 18.632874 2 C px 131 -18.589684 5 C px
103 11.395308 4 C py 74 11.286976 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126579D-01
MO Center= 8.6D-03, -6.1D-01, 1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.755557 6 C s 188 -43.735915 7 C s
189 -37.541489 7 C px 160 -37.204085 6 C px
45 27.073771 2 C py 132 -27.159237 5 C py
43 -23.921184 2 C s 130 23.860024 5 C s
72 21.977687 3 C s 101 -21.942507 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227227D-01
MO Center= -1.0D-02, 5.1D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.332674 4 C s 72 24.836421 3 C s
189 -22.708551 7 C px 160 -22.252913 6 C px
159 21.559689 6 C s 188 -20.373966 7 C s
102 18.070188 4 C px 73 17.893946 3 C px
45 16.689569 2 C py 132 -15.933185 5 C py
Vector 63 Occ=0.000000D+00 E= 2.261476D-01
MO Center= 4.9D-02, -4.3D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.157607 7 C s 159 17.783624 6 C s
130 -11.679980 5 C s 43 -11.024278 2 C s
132 8.468414 5 C py 45 7.469207 2 C py
72 -6.425774 3 C s 101 -5.260673 4 C s
160 4.018475 6 C px 161 3.582288 6 C py
Vector 64 Occ=0.000000D+00 E= 2.321158D-01
MO Center= -3.6D-02, 3.1D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 60.507926 6 C s 188 60.497392 7 C s
43 -47.196618 2 C s 130 -47.006554 5 C s
132 23.395869 5 C py 45 22.938733 2 C py
44 -13.163025 2 C px 131 12.654864 5 C px
161 11.861667 6 C py 190 11.590450 7 C py
Vector 65 Occ=0.000000D+00 E= 2.557032D-01
MO Center= -7.9D-03, 9.2D-01, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.603388 3 C s 101 -43.651275 4 C s
102 37.108911 4 C px 73 36.577916 3 C px
189 -23.084361 7 C px 159 22.827966 6 C s
188 -22.798635 7 C s 160 -22.603620 6 C px
45 21.626854 2 C py 132 -21.472237 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631752D-01
MO Center= 4.3D-03, -1.6D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.176645 6 C s 188 29.261176 7 C s
72 -17.011241 3 C s 101 -16.865324 4 C s
43 -16.729401 2 C s 130 -16.691331 5 C s
132 15.478049 5 C py 45 15.322254 2 C py
189 -7.274124 7 C px 160 7.183624 6 C px
Vector 67 Occ=0.000000D+00 E= 2.739832D-01
MO Center= 7.1D-03, -5.6D-01, -2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.882641 3 C s 101 10.880105 4 C s
159 -10.191302 6 C s 188 -10.188211 7 C s
160 -8.709889 6 C px 189 8.569677 7 C px
73 -6.968632 3 C px 102 6.885780 4 C px
45 -6.631991 2 C py 132 -6.592990 5 C py
Vector 68 Occ=0.000000D+00 E= 2.837992D-01
MO Center= -9.7D-03, 1.1D+00, -2.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 32.591710 4 C px 73 32.278956 3 C px
101 -29.049011 4 C s 72 28.696091 3 C s
43 19.886794 2 C s 130 -19.576610 5 C s
45 18.024513 2 C py 132 -17.958917 5 C py
159 10.825034 6 C s 188 -10.735106 7 C s
Vector 69 Occ=0.000000D+00 E= 2.856850D-01
MO Center= -1.7D-02, 1.2D-01, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 14.772537 3 C px 102 14.330744 4 C px
72 14.082324 3 C s 101 -12.999058 4 C s
132 -8.792109 5 C py 45 8.287010 2 C py
188 -7.369844 7 C s 130 -7.142140 5 C s
159 6.998479 6 C s 160 -6.787219 6 C px
Vector 70 Occ=0.000000D+00 E= 2.972461D-01
MO Center= 1.4D-02, -5.5D-01, 1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.432428 3 C s 101 41.528522 4 C s
159 -32.884657 6 C s 188 -33.035707 7 C s
45 -25.353073 2 C py 132 -25.281673 5 C py
43 -12.493025 2 C s 130 -12.246429 5 C s
160 -11.080234 6 C px 189 11.003105 7 C px
Vector 71 Occ=0.000000D+00 E= 2.982189D-01
MO Center= -9.9D-03, 5.5D-01, 6.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.410540 2 C s 130 -41.487510 5 C s
159 -29.894017 6 C s 188 29.709750 7 C s
189 22.742969 7 C px 160 22.195831 6 C px
74 19.014169 3 C py 103 -18.813551 4 C py
161 15.903429 6 C py 190 -15.294480 7 C py
Vector 72 Occ=0.000000D+00 E= 3.069986D-01
MO Center= 2.2D-02, -1.5D+00, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.306116 6 C px 189 -40.328642 7 C px
72 37.090945 3 C s 101 -37.113999 4 C s
73 35.420552 3 C px 102 35.568575 4 C px
159 35.443944 6 C s 188 -35.416044 7 C s
45 32.353081 2 C py 132 -32.324385 5 C py
Vector 73 Occ=0.000000D+00 E= 3.290942D-01
MO Center= 1.1D-02, 1.6D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.354218 6 C s 188 22.129645 7 C s
43 -15.474573 2 C s 130 -15.288411 5 C s
132 13.081866 5 C py 45 12.894348 2 C py
101 -10.169892 4 C s 72 -10.115612 3 C s
44 -8.335854 2 C px 73 8.230039 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452879D-01
MO Center= 1.6D-02, -1.1D+00, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.601312 5 C s 43 21.910375 2 C s
188 21.688111 7 C s 159 -21.361585 6 C s
189 17.130032 7 C px 160 16.710079 6 C px
161 13.945874 6 C py 190 -13.389992 7 C py
74 -7.986420 3 C py 103 7.906888 4 C py
Vector 75 Occ=0.000000D+00 E= 3.545550D-01
MO Center= 1.1D-01, 3.2D-01, 2.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 69.878784 5 C s 43 55.852856 2 C s
188 -37.605913 7 C s 159 -23.221917 6 C s
101 -21.694267 4 C s 72 -20.075597 3 C s
131 -14.225015 5 C px 44 11.738639 2 C px
217 -10.199914 8 O s 103 9.562464 4 C py
Vector 76 Occ=0.000000D+00 E= 3.547671D-01
MO Center= -8.6D-02, -2.3D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.013386 2 C s 159 -31.946735 6 C s
160 21.302830 6 C px 189 21.191451 7 C px
188 11.490242 7 C s 45 -11.326184 2 C py
72 -9.653428 3 C s 132 9.569046 5 C py
44 8.495855 2 C px 266 -6.788062 12 H s
Vector 77 Occ=0.000000D+00 E= 3.592131D-01
MO Center= -1.3D-02, 3.2D-02, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.243479 3 C px 102 12.229875 4 C px
101 -11.945565 4 C s 72 11.677383 3 C s
43 10.418861 2 C s 14 -9.859918 1 O s
217 9.747758 8 O s 130 -9.567257 5 C s
132 -8.790566 5 C py 45 8.633135 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637008D-01
MO Center= -2.0D-03, 5.8D-02, 4.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.733724 1 O s 217 5.720050 8 O s
44 4.877140 2 C px 72 4.858994 3 C s
101 4.870213 4 C s 131 -4.817738 5 C px
73 -4.301306 3 C px 102 4.266133 4 C px
43 -2.919465 2 C s 130 -2.876344 5 C s
Vector 79 Occ=0.000000D+00 E= 3.917441D-01
MO Center= 1.5D-02, -8.2D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.288197 6 C s 188 31.214502 7 C s
72 -18.124856 3 C s 101 -18.088930 4 C s
43 -17.254630 2 C s 130 -17.153858 5 C s
132 16.938202 5 C py 45 16.760794 2 C py
161 10.498728 6 C py 190 10.523953 7 C py
Vector 80 Occ=0.000000D+00 E= 4.208779D-01
MO Center= 4.1D-02, -3.1D-02, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.296573 2 C s 130 -44.035653 5 C s
159 -23.187368 6 C s 188 22.459007 7 C s
72 20.965947 3 C s 101 -20.461667 4 C s
189 19.322235 7 C px 160 18.909201 6 C px
102 18.224159 4 C px 73 17.693857 3 C px
Vector 81 Occ=0.000000D+00 E= 4.281850D-01
MO Center= -3.5D-02, -4.0D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.854554 4 C s 72 14.956795 3 C s
188 -13.907629 7 C s 159 -12.947610 6 C s
132 -10.878367 5 C py 45 -10.809631 2 C py
14 7.910087 1 O s 44 7.890763 2 C px
217 7.558615 8 O s 131 -7.323410 5 C px
Vector 82 Occ=0.000000D+00 E= 4.473738D-01
MO Center= -1.2D-02, 7.0D-01, -2.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.658905 6 C s 188 21.761611 7 C s
101 -17.430357 4 C s 72 -17.310589 3 C s
132 11.396543 5 C py 45 11.264162 2 C py
68 6.220845 3 C s 97 6.247511 4 C s
130 -5.447938 5 C s 44 -5.412993 2 C px
Vector 83 Occ=0.000000D+00 E= 4.753165D-01
MO Center= -9.5D-03, 5.7D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.394017 3 C s 97 -8.378616 4 C s
72 -7.671734 3 C s 101 7.698025 4 C s
74 -7.566509 3 C py 103 7.493898 4 C py
159 -7.084461 6 C s 188 7.103846 7 C s
189 6.839449 7 C px 160 6.623061 6 C px
Vector 84 Occ=0.000000D+00 E= 4.808797D-01
MO Center= -6.4D-03, 6.0D-02, -4.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.341755 3 C s 101 29.406002 4 C s
43 -15.311355 2 C s 130 -15.080268 5 C s
45 -13.842807 2 C py 188 -13.832838 7 C s
132 -13.734832 5 C py 159 -13.692627 6 C s
102 6.080691 4 C px 73 -6.031127 3 C px
Vector 85 Occ=0.000000D+00 E= 4.889253D-01
MO Center= 3.1D-03, 1.7D-01, 4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.886599 4 C s 72 3.587941 3 C s
188 -2.292553 7 C s 159 -2.206688 6 C s
45 -1.993733 2 C py 132 -1.883562 5 C py
133 -1.459778 5 C pz 43 -1.409027 2 C s
46 -1.375458 2 C pz 130 -1.008749 5 C s
Vector 86 Occ=0.000000D+00 E= 4.928741D-01
MO Center= -5.2D-03, 3.7D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.955102 2 C s 130 4.681562 5 C s
39 4.485310 2 C s 126 4.481721 5 C s
14 -4.196281 1 O s 217 -4.117760 8 O s
72 3.621553 3 C s 235 3.550413 9 H s
285 3.520350 14 H s 101 3.481035 4 C s
Vector 87 Occ=0.000000D+00 E= 5.047740D-01
MO Center= 1.8D-03, -5.3D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.169228 6 C s 188 -11.133557 7 C s
155 -8.684145 6 C s 184 8.696923 7 C s
43 -8.240486 2 C s 130 8.141543 5 C s
161 -6.427700 6 C py 190 6.310903 7 C py
68 5.399781 3 C s 97 -5.390355 4 C s
center of mass
--------------
x = 0.00019288 y = -0.02477378 z = -0.00125014
moments of inertia (a.u.)
------------------
335.000632054225 -11.749790056067 138.477058832324
-11.749790056067 1217.504009315556 5.516457981321
138.477058832324 5.516457981321 1520.455125625385
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.020371 -0.000580 -0.000580 -0.019212
1 0 1 0 1.015259 0.434542 0.434542 0.146176
1 0 0 1 -0.054290 0.046593 0.046593 -0.147476
2 2 0 0 -33.301856 -339.636221 -339.636221 645.970586
2 1 1 0 -0.074898 -3.019969 -3.019969 5.965040
2 1 0 1 -0.524253 36.985382 36.985382 -74.495017
2 0 2 0 -29.521588 -111.873856 -111.873856 194.226124
2 0 1 1 -0.185201 1.547190 1.547190 -3.279582
2 0 0 2 -37.450848 -23.043164 -23.043164 8.635479
Line search:
step= 1.00 grad=-5.0D-06 hess= 9.6D-07 energy= -382.822283 mode=accept
new step= 1.00 predicted energy= -382.822283
--------
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 O 8.0000 -2.74807447 -0.11278449 0.31930385
2 C 6.0000 -1.38582218 -0.02756949 0.15830356
3 C 6.0000 -0.71025972 1.18275437 0.06604003
4 C 6.0000 0.67424011 1.20183582 -0.09336148
5 C 6.0000 1.38566771 0.01060310 -0.16154315
6 C 6.0000 0.70641672 -1.20227078 -0.06733429
7 C 6.0000 -0.67021751 -1.22124456 0.09180036
8 O 8.0000 2.75076319 -0.03695555 -0.31399129
9 H 1.0000 -3.13003624 0.76916915 0.31890625
10 H 1.0000 -1.25592226 2.11683505 0.12076407
11 H 1.0000 1.19250550 2.15058991 -0.16067602
12 H 1.0000 1.26939914 -2.12318011 -0.12037110
13 H 1.0000 -1.20516209 -2.15730071 0.16560774
14 H 1.0000 3.09738900 0.85450932 -0.40820267
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.8767345284
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0192118435 0.1461760643 -0.1474762308
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.45500E-07
Largest S eigenvalue : 5.77004E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.45D-07 5.77D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 5765.5
Time prior to 1st pass: 5765.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222834590 -7.28D+02 8.71D-07 1.91D-08 5860.8
d= 0,ls=0.0,diis 2 -382.8222834541 4.98D-09 5.26D-07 6.06D-08 5956.1
Total DFT energy = -382.822283454063
One electron energy = -1203.190288319378
Coulomb energy = 527.539932376376
Exchange-Corr. energy = -52.048662039470
Nuclear repulsion energy = 344.876734528410
Numeric. integr. density = 58.000004913999
Total iterative time = 190.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017933D+01
MO Center= 1.9D-02, -1.2D+00, 1.2D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.399847 6 C s 175 -0.399506 7 C s
147 0.320214 6 C s 176 -0.319941 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065664D+00
MO Center= -6.4D-02, 7.1D-02, 2.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.363410 1 O s 209 0.354524 8 O s
10 0.243327 1 O s 213 0.237048 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064623D+00
MO Center= 6.1D-02, 7.3D-02, -1.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.364677 8 O s 6 0.355823 1 O s
213 -0.257748 8 O s 10 0.251826 1 O s
Vector 11 Occ=2.000000D+00 E=-8.593848D-01
MO Center= -6.4D-04, 2.8D-02, -1.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209734 3 C s 93 0.209725 4 C s
151 0.205366 6 C s 180 0.205367 7 C s
35 0.185849 2 C s 122 0.185839 5 C s
Vector 12 Occ=2.000000D+00 E=-7.619940D-01
MO Center= -6.1D-04, 3.0D-02, -1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251040 3 C s 93 0.251013 4 C s
151 -0.249888 6 C s 180 -0.249887 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427371D-01
MO Center= -1.1D-04, -1.3D-02, -2.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280817 2 C s 122 -0.280808 5 C s
Vector 14 Occ=2.000000D+00 E=-6.401230D-01
MO Center= -4.8D-03, 2.7D-01, -4.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217204 3 C s 93 -0.217189 4 C s
151 0.167623 6 C s 180 -0.167513 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256656D-01
MO Center= 2.2D-03, -1.5D-01, -1.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208761 2 C s 122 0.208748 5 C s
7 0.152052 1 O px
Vector 16 Occ=2.000000D+00 E=-5.605519D-01
MO Center= -4.6D-03, 2.8D-01, -4.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.165404 6 C s 188 0.165399 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429988D-01
MO Center= 4.4D-03, -2.9D-01, -1.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188197 1 O px 210 0.183677 8 O px
151 0.174781 6 C s 180 -0.174794 7 C s
43 -0.162547 2 C s 130 0.162146 5 C s
73 -0.150427 3 C px 102 -0.150818 4 C px
Vector 18 Occ=2.000000D+00 E=-5.022200D-01
MO Center= -3.8D-03, 2.3D-01, -3.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176334 3 C px 94 -0.176984 4 C px
72 0.158063 3 C s 101 0.158142 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584760D-01
MO Center= -7.1D-03, 4.8D-01, -5.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164568 2 C s 122 -0.164612 5 C s
Vector 20 Occ=2.000000D+00 E=-4.366976D-01
MO Center= -3.8D-03, 2.6D-01, -3.6D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150741 7 C py
Vector 21 Occ=2.000000D+00 E=-4.251666D-01
MO Center= 9.6D-03, -4.1D-02, -8.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.178484 8 O pz 9 0.175291 1 O pz
38 0.157106 2 C pz 125 0.156091 5 C pz
216 0.152631 8 O pz 13 0.150379 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.175664D-01
MO Center= 5.2D-03, -9.3D-01, 2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.251209 6 C px 181 -0.246466 7 C px
148 0.177831 6 C px 177 -0.174876 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142196D-01
MO Center= 2.7D-03, -3.7D-01, 1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190436 1 O py 211 -0.186702 8 O py
10 -0.168047 1 O s 213 0.168051 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979057D-01
MO Center= 6.7D-04, -3.2D-02, -6.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.247464 8 O pz 9 0.245955 1 O pz
216 -0.217474 8 O pz 13 0.215921 1 O pz
208 -0.169297 8 O pz 5 0.168242 1 O pz
Vector 25 Occ=2.000000D+00 E=-3.736489D-01
MO Center= -2.3D-03, 2.2D-01, -3.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272373 6 C s 188 0.272749 7 C s
8 0.194631 1 O py 72 -0.193975 3 C s
101 -0.194619 4 C s 211 0.191054 8 O py
65 0.165912 3 C px 94 -0.165586 4 C px
45 0.157772 2 C py 132 0.157959 5 C py
Vector 26 Occ=2.000000D+00 E=-3.508341D-01
MO Center= 2.6D-03, -1.1D-01, -1.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170511 2 C py 124 -0.170003 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193390D-01
MO Center= 4.1D-04, 3.9D-02, -1.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235349 1 O pz 212 0.235393 8 O pz
13 0.214430 1 O pz 216 0.214508 8 O pz
5 0.161212 1 O pz 208 0.161245 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659737D-01
MO Center= 1.1D-03, -8.8D-02, -5.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207405 6 C pz 183 -0.207376 7 C pz
67 0.193927 3 C pz 96 0.193983 4 C pz
158 -0.169765 6 C pz 187 -0.169676 7 C pz
71 0.161779 3 C pz 100 0.161999 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152857D-01
MO Center= -4.4D-04, 2.1D-02, -4.3D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194885 2 C pz 125 0.194856 5 C pz
9 0.185859 1 O pz 212 -0.185544 8 O pz
13 0.182676 1 O pz 42 -0.181887 2 C pz
129 0.182611 5 C pz 216 -0.182256 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.453963D-02
MO Center= -5.9D-04, 3.5D-02, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.554200 3 C pz 104 -0.540101 4 C pz
162 0.385124 6 C pz 191 -0.378902 7 C pz
71 0.301044 3 C pz 100 -0.301555 4 C pz
158 0.294731 6 C pz 187 -0.292607 7 C pz
154 0.203126 6 C pz 183 -0.203178 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.569624D-02
MO Center= -4.2D-02, 2.2D+00, -6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.617846 2 C s 130 3.611103 5 C s
246 -1.723037 10 H s 256 -1.720109 11 H s
103 1.240602 4 C py 74 1.233792 3 C py
101 -0.887004 4 C s 72 -0.882155 3 C s
131 -0.675291 5 C px 44 0.663261 2 C px
Vector 32 Occ=0.000000D+00 E=-1.001752D-02
MO Center= -2.4D-02, 1.5D+00, -5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.916426 2 C s 130 -1.917715 5 C s
159 -1.425644 6 C s 188 1.423575 7 C s
246 -1.325208 10 H s 256 1.326451 11 H s
74 1.063001 3 C py 103 -1.064935 4 C py
236 -1.016653 9 H s 286 1.017756 14 H s
Vector 33 Occ=0.000000D+00 E= 5.463280D-03
MO Center= 3.4D-03, 4.5D-02, 3.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.643928 5 C s 133 0.613737 5 C pz
188 -0.602174 7 C s 43 0.592196 2 C s
159 -0.588622 6 C s 46 0.554340 2 C pz
42 0.437549 2 C pz 129 0.438958 5 C pz
104 -0.383261 4 C pz 75 -0.347084 3 C pz
Vector 34 Occ=0.000000D+00 E= 1.203813D-02
MO Center= 4.1D-02, -2.8D+00, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.843641 2 C s 130 3.838514 5 C s
266 -3.160964 12 H s 276 -3.161371 13 H s
72 -2.894180 3 C s 101 -2.896825 4 C s
190 -1.926367 7 C py 161 -1.877002 6 C py
160 1.786200 6 C px 189 -1.726985 7 C px
Vector 35 Occ=0.000000D+00 E= 1.672594D-02
MO Center= -3.4D-02, 2.0D+00, -5.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.105306 6 C s 188 5.103535 7 C s
72 -4.143002 3 C s 101 -4.143735 4 C s
43 -2.931959 2 C s 130 -2.932968 5 C s
132 2.938545 5 C py 45 2.880634 2 C py
246 2.664566 10 H s 256 2.662937 11 H s
Vector 36 Occ=0.000000D+00 E= 3.794232D-02
MO Center= 1.6D-02, -1.2D+00, 3.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.658205 6 C px 189 5.571838 7 C px
266 -5.365839 12 H s 276 5.365711 13 H s
246 -4.778493 10 H s 256 4.778224 11 H s
45 -4.254241 2 C py 132 4.267756 5 C py
73 -3.827107 3 C px 102 -3.738935 4 C px
Vector 37 Occ=0.000000D+00 E= 5.220895D-02
MO Center= 2.7D-03, 1.3D-01, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.506753 2 C s 130 15.496237 5 C s
159 -14.014675 6 C s 188 -13.999816 7 C s
44 6.838551 2 C px 131 -6.719558 5 C px
132 -4.000624 5 C py 45 -3.807283 2 C py
161 -3.420580 6 C py 190 -3.413149 7 C py
Vector 38 Occ=0.000000D+00 E= 5.821525D-02
MO Center= -6.3D-03, 6.4D-01, 1.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.818764 10 H s 256 -5.821399 11 H s
72 -4.774788 3 C s 101 4.766302 4 C s
74 -4.456362 3 C py 103 4.416218 4 C py
266 -3.421962 12 H s 276 3.419666 13 H s
130 3.178067 5 C s 43 -3.145842 2 C s
Vector 39 Occ=0.000000D+00 E= 6.521725D-02
MO Center= -1.9D-02, 6.6D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.106987 2 C s 130 1.088347 5 C s
159 -0.824503 6 C s 188 -0.786802 7 C s
104 -0.410656 4 C pz 75 -0.387724 3 C pz
131 -0.369561 5 C px 44 0.299434 2 C px
46 -0.261649 2 C pz 45 -0.243844 2 C py
Vector 40 Occ=0.000000D+00 E= 8.449840D-02
MO Center= -2.5D-02, 1.0D+00, -1.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.776408 3 C s 101 -6.693915 4 C s
130 6.676589 5 C s 43 6.618309 2 C s
45 4.952312 2 C py 188 4.939079 7 C s
132 4.912531 5 C py 159 4.930602 6 C s
103 2.870461 4 C py 74 2.788544 3 C py
Vector 41 Occ=0.000000D+00 E= 8.473788D-02
MO Center= 1.5D-02, 4.2D-01, 7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.458330 3 C pz 101 1.442381 4 C s
104 -1.378352 4 C pz 43 -1.184268 2 C s
159 -1.081376 6 C s 188 -1.040035 7 C s
45 -0.985925 2 C py 72 0.981334 3 C s
132 -0.927171 5 C py 130 -0.851128 5 C s
Vector 42 Occ=0.000000D+00 E= 8.709204D-02
MO Center= -2.3D-03, -5.7D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.849254 3 C s 188 -0.840997 7 C s
75 -0.725185 3 C pz 101 0.721488 4 C s
162 0.710630 6 C pz 104 -0.691982 4 C pz
132 -0.679423 5 C py 159 -0.678736 6 C s
191 0.668755 7 C pz 43 -0.625332 2 C s
Vector 43 Occ=0.000000D+00 E= 9.031729D-02
MO Center= -2.9D-02, 1.3D+00, -1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.256964 6 C s 188 -8.275893 7 C s
73 7.174650 3 C px 102 7.186941 4 C px
189 -6.673697 7 C px 160 -6.527073 6 C px
72 6.454709 3 C s 101 -6.475229 4 C s
161 -4.930094 6 C py 190 4.739607 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048215D-01
MO Center= 1.6D-02, -1.0D+00, 1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.638934 2 C s 130 19.627918 5 C s
72 -11.770258 3 C s 101 -11.770857 4 C s
159 -7.198321 6 C s 188 -7.185006 7 C s
131 -6.685710 5 C px 44 6.642038 2 C px
190 -5.096724 7 C py 161 -5.057643 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106403D-01
MO Center= -3.2D-02, 2.2D+00, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.137843 2 C s 130 26.138255 5 C s
159 -19.732023 6 C s 188 -19.718750 7 C s
44 7.879010 2 C px 131 -7.654380 5 C px
132 -7.554322 5 C py 45 -7.328456 2 C py
246 -6.674255 10 H s 256 -6.670776 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153811D-01
MO Center= -1.6D-02, 4.2D-01, -9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.188531 3 C px 102 18.275575 4 C px
72 17.560713 3 C s 101 -17.564960 4 C s
43 11.802383 2 C s 130 -11.824891 5 C s
132 -9.826486 5 C py 45 9.775897 2 C py
189 -7.606763 7 C px 160 -7.555299 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214436D-01
MO Center= 3.6D-02, -2.4D+00, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.019135 6 C s 188 7.012757 7 C s
266 -5.694253 12 H s 276 -5.694528 13 H s
160 5.217165 6 C px 189 -5.128886 7 C px
43 -4.804750 2 C s 130 -4.795947 5 C s
103 -3.275851 4 C py 74 -3.254463 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302265D-01
MO Center= 2.2D-03, -6.5D-02, 5.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.221286 2 C pz 133 3.221397 5 C pz
104 -1.581777 4 C pz 191 -1.573874 7 C pz
162 -1.549402 6 C pz 75 -1.519503 3 C pz
72 1.035083 3 C s 130 -0.909321 5 C s
101 0.698491 4 C s 43 -0.543418 2 C s
Vector 49 Occ=0.000000D+00 E= 1.360282D-01
MO Center= 2.9D-03, -1.8D-01, 2.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.913447 3 C pz 104 -2.737550 4 C pz
191 -1.956104 7 C pz 162 1.840666 6 C pz
102 -1.157730 4 C px 72 -0.870656 3 C s
133 0.759434 5 C pz 46 -0.748965 2 C pz
160 0.749666 6 C px 132 0.651341 5 C py
Vector 50 Occ=0.000000D+00 E= 1.374467D-01
MO Center= 2.9D-03, -1.0D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.363745 5 C py 45 2.339732 2 C py
43 -1.902728 2 C s 130 -1.898972 5 C s
72 1.768245 3 C s 101 1.763061 4 C s
73 1.686162 3 C px 102 -1.631878 4 C px
103 -1.588889 4 C py 74 -1.547186 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393402D-01
MO Center= -1.3D-02, 8.1D-01, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.601604 3 C s 101 25.605339 4 C s
43 -21.388248 2 C s 130 -21.352787 5 C s
132 -10.860889 5 C py 45 -10.801882 2 C py
159 -8.469148 6 C s 188 -8.501783 7 C s
102 7.300033 4 C px 73 -7.165057 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413583D-01
MO Center= -5.5D-03, 2.7D-01, -6.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.537441 6 C px 189 -14.424121 7 C px
45 13.419563 2 C py 132 -13.377498 5 C py
73 11.634060 3 C px 102 11.362415 4 C px
159 11.157325 6 C s 188 -11.134297 7 C s
246 8.896101 10 H s 256 -8.892015 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461155D-01
MO Center= -1.7D-03, -5.2D-02, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.211900 2 C pz 133 -5.147199 5 C pz
162 4.440573 6 C pz 191 -4.302545 7 C pz
75 -4.201581 3 C pz 104 4.210874 4 C pz
130 1.165072 5 C s 189 -1.120330 7 C px
43 -0.893296 2 C s 131 -0.885838 5 C px
Vector 54 Occ=0.000000D+00 E= 1.549938D-01
MO Center= 2.8D-02, -1.6D+00, 4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.358585 3 C s 101 -17.353880 4 C s
160 -15.911637 6 C px 189 -15.818219 7 C px
102 15.470755 4 C px 73 15.250901 3 C px
159 11.800957 6 C s 188 -11.787081 7 C s
132 -10.920759 5 C py 45 10.851320 2 C py
Vector 55 Occ=0.000000D+00 E= 1.604257D-01
MO Center= -2.2D-03, 4.0D-01, 2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.087471 2 C s 130 -24.083125 5 C s
159 -17.526537 6 C s 188 17.504657 7 C s
189 11.130436 7 C px 160 10.916318 6 C px
72 9.163251 3 C s 101 -9.146703 4 C s
161 9.036856 6 C py 190 -8.735850 7 C py
Vector 56 Occ=0.000000D+00 E= 1.773879D-01
MO Center= 6.5D-03, -4.4D-01, -4.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.186513 3 C s 101 36.172547 4 C s
159 -30.822326 6 C s 188 -30.822859 7 C s
45 -21.081207 2 C py 132 -20.902745 5 C py
189 12.263858 7 C px 160 -12.147018 6 C px
74 -8.386306 3 C py 103 -8.230394 4 C py
Vector 57 Occ=0.000000D+00 E= 1.898702D-01
MO Center= 1.3D-03, -2.1D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.041825 6 C pz 104 4.842554 4 C pz
191 -4.758362 7 C pz 133 -4.504815 5 C pz
46 4.446001 2 C pz 43 -4.338137 2 C s
75 -4.294498 3 C pz 130 4.102792 5 C s
73 -2.822786 3 C px 72 -2.576719 3 C s
Vector 58 Occ=0.000000D+00 E= 1.945198D-01
MO Center= -1.3D-02, 8.1D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.499989 3 C s 101 48.598235 4 C s
159 -41.371440 6 C s 188 -41.390357 7 C s
132 -29.545556 5 C py 45 -29.370416 2 C py
73 -15.876874 3 C px 102 15.951251 4 C px
161 -8.942772 6 C py 190 -8.749897 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958947D-01
MO Center= 7.3D-03, -2.9D-01, 2.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.613369 2 C s 130 -52.579271 5 C s
72 31.828481 3 C s 101 -31.799617 4 C s
102 30.797578 4 C px 73 30.385324 3 C px
159 -19.753620 6 C s 188 19.697519 7 C s
189 15.036534 7 C px 160 14.727657 6 C px
Vector 60 Occ=0.000000D+00 E= 2.082923D-01
MO Center= -2.5D-03, 4.7D-02, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.271863 2 C s 130 69.364438 5 C s
159 -32.900929 6 C s 188 -32.892904 7 C s
72 -31.356581 3 C s 101 -31.260772 4 C s
44 18.631983 2 C px 131 -18.589272 5 C px
103 11.395647 4 C py 74 11.286885 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126570D-01
MO Center= 8.6D-03, -6.1D-01, 1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.754236 6 C s 188 -43.732766 7 C s
189 -37.539082 7 C px 160 -37.201830 6 C px
45 27.072422 2 C py 132 -27.157654 5 C py
43 -23.922220 2 C s 130 23.857597 5 C s
72 21.976186 3 C s 101 -21.939839 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227193D-01
MO Center= -1.0D-02, 5.1D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.332504 4 C s 72 24.836824 3 C s
189 -22.710485 7 C px 160 -22.255176 6 C px
159 21.559738 6 C s 188 -20.379247 7 C s
102 18.070770 4 C px 73 17.893513 3 C px
45 16.689919 2 C py 132 -15.935475 5 C py
Vector 63 Occ=0.000000D+00 E= 2.261459D-01
MO Center= 4.9D-02, -4.3D-02, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.152542 7 C s 159 17.780577 6 C s
130 -11.675813 5 C s 43 -11.020291 2 C s
132 8.466375 5 C py 45 7.468689 2 C py
72 -6.424749 3 C s 101 -5.261987 4 C s
160 4.016953 6 C px 161 3.581051 6 C py
Vector 64 Occ=0.000000D+00 E= 2.321148D-01
MO Center= -3.6D-02, 3.1D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 60.510560 6 C s 188 60.499470 7 C s
43 -47.198675 2 C s 130 -47.008874 5 C s
132 23.396446 5 C py 45 22.939804 2 C py
44 -13.163549 2 C px 131 12.655337 5 C px
161 11.861992 6 C py 190 11.591037 7 C py
Vector 65 Occ=0.000000D+00 E= 2.557015D-01
MO Center= -7.9D-03, 9.2D-01, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.603812 3 C s 101 -43.652871 4 C s
102 37.109540 4 C px 73 36.578874 3 C px
189 -23.085157 7 C px 159 22.829433 6 C s
188 -22.798376 7 C s 160 -22.604127 6 C px
45 21.627939 2 C py 132 -21.472333 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631729D-01
MO Center= 4.3D-03, -1.6D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.175321 6 C s 188 29.262240 7 C s
72 -17.011856 3 C s 101 -16.864767 4 C s
43 -16.728752 2 C s 130 -16.691971 5 C s
132 15.478490 5 C py 45 15.321646 2 C py
189 -7.273288 7 C px 160 7.184787 6 C px
Vector 67 Occ=0.000000D+00 E= 2.739812D-01
MO Center= 7.1D-03, -5.6D-01, -2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.881045 3 C s 101 10.878627 4 C s
159 -10.188892 6 C s 188 -10.185780 7 C s
160 -8.709202 6 C px 189 8.569016 7 C px
73 -6.968222 3 C px 102 6.885466 4 C px
45 -6.630595 2 C py 132 -6.591705 5 C py
Vector 68 Occ=0.000000D+00 E= 2.837981D-01
MO Center= -9.7D-03, 1.1D+00, -3.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 32.587217 4 C px 73 32.274512 3 C px
101 -29.045842 4 C s 72 28.691230 3 C s
43 19.887224 2 C s 130 -19.575346 5 C s
45 18.021602 2 C py 132 -17.955338 5 C py
159 10.821462 6 C s 188 -10.731213 7 C s
Vector 69 Occ=0.000000D+00 E= 2.856833D-01
MO Center= -1.7D-02, 1.2D-01, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 14.781311 3 C px 102 14.339479 4 C px
72 14.089728 3 C s 101 -13.007209 4 C s
132 -8.796334 5 C py 45 8.291639 2 C py
188 -7.371182 7 C s 130 -7.148747 5 C s
159 7.000377 6 C s 160 -6.788373 6 C px
Vector 70 Occ=0.000000D+00 E= 2.972434D-01
MO Center= 1.4D-02, -5.5D-01, 1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.436844 3 C s 101 41.525402 4 C s
159 -32.890065 6 C s 188 -33.032696 7 C s
45 -25.353725 2 C py 132 -25.282269 5 C py
43 -12.484882 2 C s 130 -12.253230 5 C s
160 -11.077856 6 C px 189 11.006443 7 C px
Vector 71 Occ=0.000000D+00 E= 2.982172D-01
MO Center= -9.8D-03, 5.5D-01, 6.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.412384 2 C s 130 -41.485113 5 C s
159 -29.889758 6 C s 188 29.716165 7 C s
189 22.742080 7 C px 160 22.198449 6 C px
74 19.014784 3 C py 103 -18.812177 4 C py
161 15.904128 6 C py 190 -15.294682 7 C py
Vector 72 Occ=0.000000D+00 E= 3.069953D-01
MO Center= 2.2D-02, -1.5D+00, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.305883 6 C px 189 -40.328817 7 C px
72 37.090867 3 C s 101 -37.115708 4 C s
73 35.421388 3 C px 102 35.569028 4 C px
159 35.444891 6 C s 188 -35.415233 7 C s
45 32.353844 2 C py 132 -32.323943 5 C py
Vector 73 Occ=0.000000D+00 E= 3.290932D-01
MO Center= 1.1D-02, 1.6D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.355379 6 C s 188 22.129365 7 C s
43 -15.476098 2 C s 130 -15.288376 5 C s
132 13.081851 5 C py 45 12.894531 2 C py
101 -10.169686 4 C s 72 -10.115461 3 C s
44 -8.336018 2 C px 73 8.230083 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452855D-01
MO Center= 1.6D-02, -1.1D+00, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.600686 5 C s 43 21.907423 2 C s
188 21.687525 7 C s 159 -21.358929 6 C s
189 17.128495 7 C px 160 16.708654 6 C px
161 13.945656 6 C py 190 -13.389469 7 C py
74 -7.987131 3 C py 103 7.907128 4 C py
Vector 75 Occ=0.000000D+00 E= 3.545534D-01
MO Center= 1.1D-01, 3.2D-01, 1.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 69.877822 5 C s 43 55.751713 2 C s
188 -37.633697 7 C s 159 -23.144605 6 C s
101 -21.684348 4 C s 72 -20.051734 3 C s
131 -14.224177 5 C px 44 11.718376 2 C px
217 -10.200874 8 O s 103 9.557989 4 C py
Vector 76 Occ=0.000000D+00 E= 3.547643D-01
MO Center= -8.7D-02, -2.3D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.145794 2 C s 159 -32.005116 6 C s
160 21.289588 6 C px 189 21.177437 7 C px
188 11.401971 7 C s 45 -11.327367 2 C py
72 -9.706342 3 C s 132 9.556925 5 C py
44 8.525507 2 C px 266 -6.791536 12 H s
Vector 77 Occ=0.000000D+00 E= 3.592107D-01
MO Center= -1.3D-02, 3.2D-02, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.241749 3 C px 102 12.229915 4 C px
101 -11.946217 4 C s 72 11.676131 3 C s
43 10.428587 2 C s 14 -9.860796 1 O s
217 9.748976 8 O s 130 -9.568496 5 C s
132 -8.788689 5 C py 45 8.630380 2 C py
Vector 78 Occ=0.000000D+00 E= 3.636974D-01
MO Center= -2.4D-03, 5.8D-02, 5.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.735840 1 O s 217 5.719456 8 O s
44 4.877085 2 C px 72 4.859261 3 C s
101 4.873741 4 C s 131 -4.816416 5 C px
73 -4.302880 3 C px 102 4.264368 4 C px
43 -2.924748 2 C s 130 -2.879767 5 C s
Vector 79 Occ=0.000000D+00 E= 3.917402D-01
MO Center= 1.5D-02, -8.2D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.288093 6 C s 188 31.214720 7 C s
72 -18.124619 3 C s 101 -18.088263 4 C s
43 -17.255198 2 C s 130 -17.154361 5 C s
132 16.938181 5 C py 45 16.760497 2 C py
161 10.498803 6 C py 190 10.523944 7 C py
Vector 80 Occ=0.000000D+00 E= 4.208751D-01
MO Center= 4.1D-02, -3.1D-02, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.297004 2 C s 130 -44.036467 5 C s
159 -23.188458 6 C s 188 22.459196 7 C s
72 20.966448 3 C s 101 -20.460989 4 C s
189 19.322806 7 C px 160 18.909755 6 C px
102 18.224354 4 C px 73 17.693608 3 C px
Vector 81 Occ=0.000000D+00 E= 4.281828D-01
MO Center= -3.5D-02, -4.0D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.854792 4 C s 72 14.955337 3 C s
188 -13.907979 7 C s 159 -12.946184 6 C s
132 -10.877916 5 C py 45 -10.809437 2 C py
14 7.910259 1 O s 44 7.890844 2 C px
217 7.558170 8 O s 131 -7.323116 5 C px
Vector 82 Occ=0.000000D+00 E= 4.473734D-01
MO Center= -1.2D-02, 7.0D-01, -2.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.659102 6 C s 188 21.761429 7 C s
101 -17.430433 4 C s 72 -17.310643 3 C s
132 11.396578 5 C py 45 11.264250 2 C py
68 6.220766 3 C s 97 6.247656 4 C s
130 -5.447573 5 C s 44 -5.413083 2 C px
Vector 83 Occ=0.000000D+00 E= 4.753153D-01
MO Center= -9.5D-03, 5.7D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.393808 3 C s 97 -8.378167 4 C s
72 -7.671676 3 C s 101 7.698622 4 C s
74 -7.566581 3 C py 103 7.493778 4 C py
159 -7.084429 6 C s 188 7.103844 7 C s
189 6.839440 7 C px 160 6.622858 6 C px
Vector 84 Occ=0.000000D+00 E= 4.808764D-01
MO Center= -6.4D-03, 6.0D-02, -4.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.342290 3 C s 101 29.406124 4 C s
43 -15.310607 2 C s 130 -15.079897 5 C s
45 -13.843063 2 C py 188 -13.833284 7 C s
132 -13.735131 5 C py 159 -13.693192 6 C s
102 6.080883 4 C px 73 -6.031171 3 C px
Vector 85 Occ=0.000000D+00 E= 4.889230D-01
MO Center= 3.1D-03, 1.7D-01, 4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.886506 4 C s 72 3.587834 3 C s
188 -2.292468 7 C s 159 -2.206684 6 C s
45 -1.993699 2 C py 132 -1.883510 5 C py
133 -1.459789 5 C pz 43 -1.408813 2 C s
46 -1.375457 2 C pz 130 -1.008613 5 C s
Vector 86 Occ=0.000000D+00 E= 4.928724D-01
MO Center= -5.1D-03, 3.7D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.955765 2 C s 130 4.682698 5 C s
39 4.485206 2 C s 126 4.481637 5 C s
14 -4.196320 1 O s 217 -4.117679 8 O s
72 3.620605 3 C s 235 3.550480 9 H s
285 3.520401 14 H s 101 3.480235 4 C s
Vector 87 Occ=0.000000D+00 E= 5.047704D-01
MO Center= 1.8D-03, -5.3D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.168727 6 C s 188 -11.133215 7 C s
155 -8.683886 6 C s 184 8.697002 7 C s
43 -8.240252 2 C s 130 8.141570 5 C s
161 -6.427474 6 C py 190 6.310660 7 C py
68 5.400181 3 C s 97 -5.390717 4 C s
center of mass
--------------
x = 0.00019288 y = -0.02477378 z = -0.00125014
moments of inertia (a.u.)
------------------
335.000632054225 -11.749790056067 138.477058832324
-11.749790056067 1217.504009315556 5.516457981321
138.477058832324 5.516457981321 1520.455125625385
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.020431 -0.000609 -0.000609 -0.019212
1 0 1 0 1.015415 0.434619 0.434619 0.146176
1 0 0 1 -0.054249 0.046614 0.046614 -0.147476
2 2 0 0 -33.301801 -339.636194 -339.636194 645.970586
2 1 1 0 -0.074875 -3.019958 -3.019958 5.965040
2 1 0 1 -0.524194 36.985411 36.985411 -74.495017
2 0 2 0 -29.520985 -111.873554 -111.873554 194.226124
2 0 1 1 -0.185185 1.547198 1.547198 -3.279582
2 0 0 2 -37.450641 -23.043060 -23.043060 8.635479
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.193108 -0.213132 0.603397 0.000084 0.000036 0.000221
2 C -2.618824 -0.052099 0.299150 -0.000156 0.000249 -0.000119
3 C -1.342196 2.235082 0.124798 -0.000407 -0.000053 0.000067
4 C 1.274129 2.271140 -0.176428 0.000410 -0.000035 0.000002
5 C 2.618532 0.020037 -0.305272 0.000109 0.000217 -0.000193
6 C 1.334934 -2.271962 -0.127243 -0.000297 -0.000254 -0.000026
7 C -1.266527 -2.307818 0.173478 0.000287 -0.000259 -0.000053
8 O 5.198189 -0.069836 -0.593357 -0.000022 0.000047 0.000306
9 H -5.914911 1.453519 0.602645 -0.000075 0.000017 -0.000156
10 H -2.373349 4.000238 0.228211 -0.000050 -0.000023 0.000063
11 H 2.253509 4.064026 -0.303634 0.000067 -0.000013 0.000057
12 H 2.398817 -4.012229 -0.227468 0.000172 0.000030 0.000004
13 H -2.277426 -4.076707 0.312953 -0.000159 0.000027 0.000041
14 H 5.853216 1.614788 -0.771391 0.000037 0.000014 -0.000215
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.16 | 285.48 |
----------------------------------------
| WALL | 0.17 | 285.99 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -382.82228345 -4.3D-06 0.00042 0.00008 0.00259 0.01017 6277.6
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 1.37438 -0.00000
2 Stretch 1 9 0.96111 0.00005
3 Stretch 2 3 1.38917 -0.00008
4 Stretch 2 7 1.39333 0.00030
5 Stretch 3 4 1.39378 0.00042
6 Stretch 3 10 1.08317 0.00001
7 Stretch 4 5 1.38918 -0.00007
8 Stretch 4 11 1.08317 0.00002
9 Stretch 5 6 1.39331 0.00028
10 Stretch 5 8 1.37440 0.00000
11 Stretch 6 7 1.38593 0.00006
12 Stretch 6 12 1.08066 0.00006
13 Stretch 7 13 1.08065 0.00006
14 Stretch 8 14 0.96111 0.00005
15 Bend 1 2 3 122.94395 -0.00002
16 Bend 1 2 7 117.48618 0.00001
17 Bend 2 1 9 109.69212 0.00004
18 Bend 2 3 4 120.17184 -0.00000
19 Bend 2 3 10 120.19865 -0.00003
20 Bend 2 7 6 120.25830 -0.00001
21 Bend 2 7 13 118.98464 -0.00008
22 Bend 3 2 7 119.56949 0.00002
23 Bend 3 4 5 120.17127 -0.00001
24 Bend 3 4 11 119.62913 0.00003
25 Bend 4 3 10 119.62922 0.00004
26 Bend 4 5 6 119.56938 0.00001
27 Bend 4 5 8 122.94060 -0.00003
28 Bend 5 4 11 120.19934 -0.00003
29 Bend 5 6 7 120.25959 -0.00001
30 Bend 5 6 12 118.98104 -0.00008
31 Bend 5 8 14 109.69332 0.00004
32 Bend 6 5 8 117.48936 0.00001
33 Bend 6 7 13 120.75706 0.00009
34 Bend 7 6 12 120.75936 0.00009
35 Torsion 1 2 3 4 179.83424 -0.00001
36 Torsion 1 2 3 10 0.03220 0.00001
37 Torsion 1 2 7 6 -179.87710 0.00001
38 Torsion 1 2 7 13 0.15572 0.00000
39 Torsion 2 3 4 5 0.03589 0.00000
40 Torsion 2 3 4 11 -179.77569 0.00002
41 Torsion 2 7 6 5 0.02500 0.00000
42 Torsion 2 7 6 12 -179.97106 -0.00001
43 Torsion 3 2 1 9 2.25850 0.00008
44 Torsion 3 2 7 6 -0.09486 -0.00001
45 Torsion 3 2 7 13 179.93796 -0.00002
46 Torsion 3 4 5 6 -0.10565 -0.00001
47 Torsion 3 4 5 8 -179.80456 0.00001
48 Torsion 4 3 2 7 0.06444 0.00001
49 Torsion 4 5 6 7 0.07537 0.00001
50 Torsion 4 5 6 12 -179.92850 0.00002
51 Torsion 4 5 8 14 -2.94435 -0.00011
52 Torsion 5 4 3 10 179.83907 -0.00002
53 Torsion 5 6 7 13 179.99158 0.00001
54 Torsion 6 5 4 11 179.70485 -0.00003
55 Torsion 6 5 8 14 177.35085 -0.00008
56 Torsion 7 2 1 9 -177.96719 0.00006
57 Torsion 7 2 3 10 -179.73761 0.00003
58 Torsion 7 6 5 8 179.79053 -0.00002
59 Torsion 8 5 4 11 0.00594 -0.00000
60 Torsion 8 5 6 12 -0.21334 -0.00001
61 Torsion 10 3 4 11 0.02748 0.00000
62 Torsion 12 6 7 13 -0.00447 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.43147E-07
Largest S eigenvalue : 5.75836E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 6269.0
Time prior to 1st pass: 6269.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222384142 -7.28D+02 3.37D-04 3.32D-04 6364.2
d= 0,ls=0.0,diis 2 -382.8222889459 -5.05D-05 1.76D-05 2.61D-06 6459.5
d= 0,ls=0.0,diis 3 -382.8222892910 -3.45D-07 3.59D-06 2.27D-06 6554.7
Total DFT energy = -382.822289290982
One electron energy = -1203.241964334773
Coulomb energy = 527.566218138067
Exchange-Corr. energy = -52.049652453620
Nuclear repulsion energy = 344.903109359343
Numeric. integr. density = 58.000004452270
Total iterative time = 285.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017927D+01
MO Center= 2.4D-02, -1.2D+00, 9.3D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.401362 6 C s 175 -0.397982 7 C s
147 0.321427 6 C s 176 -0.318720 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065564D+00
MO Center= -1.6D-02, 7.1D-02, 1.5D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360004 1 O s 209 0.357920 8 O s
10 0.240944 1 O s 213 0.239470 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064520D+00
MO Center= 1.3D-02, 7.3D-02, -3.2D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.361292 8 O s 6 0.359225 1 O s
213 -0.255478 8 O s 10 0.254099 1 O s
Vector 11 Occ=2.000000D+00 E=-8.595325D-01
MO Center= -8.2D-04, 2.8D-02, -3.9D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209695 3 C s 93 0.209692 4 C s
151 0.205401 6 C s 180 0.205393 7 C s
35 0.185794 2 C s 122 0.185790 5 C s
Vector 12 Occ=2.000000D+00 E=-7.621075D-01
MO Center= -8.8D-04, 3.1D-02, -4.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251112 3 C s 93 0.251102 4 C s
151 -0.249774 6 C s 180 -0.249767 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427969D-01
MO Center= -1.8D-04, -1.5D-02, -2.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280897 2 C s 122 -0.280887 5 C s
Vector 14 Occ=2.000000D+00 E=-6.401081D-01
MO Center= -4.6D-03, 2.7D-01, -6.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217295 3 C s 93 -0.217304 4 C s
151 0.167553 6 C s 180 -0.167545 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256272D-01
MO Center= 1.9D-03, -1.5D-01, -6.7D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208995 2 C s 122 0.209001 5 C s
7 0.151632 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606837D-01
MO Center= -4.6D-03, 2.8D-01, -6.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166266 6 C s 188 0.166329 7 C s
Vector 17 Occ=2.000000D+00 E=-5.428612D-01
MO Center= 4.5D-03, -2.9D-01, 5.4D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188039 1 O px 210 0.184002 8 O px
151 0.174683 6 C s 180 -0.174683 7 C s
43 -0.163513 2 C s 130 0.163310 5 C s
73 -0.151155 3 C px 102 -0.151713 4 C px
Vector 18 Occ=2.000000D+00 E=-5.022376D-01
MO Center= -3.7D-03, 2.3D-01, -4.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176175 3 C px 94 -0.176873 4 C px
72 0.157786 3 C s 101 0.157829 4 C s
Vector 19 Occ=2.000000D+00 E=-4.585356D-01
MO Center= -7.5D-03, 4.8D-01, -8.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164513 2 C s 122 -0.164537 5 C s
Vector 20 Occ=2.000000D+00 E=-4.368347D-01
MO Center= -4.3D-03, 2.7D-01, -6.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150521 7 C py
Vector 21 Occ=2.000000D+00 E=-4.250837D-01
MO Center= 5.9D-03, -3.1D-02, -7.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.178708 8 O pz 9 0.175859 1 O pz
38 0.157996 2 C pz 125 0.157023 5 C pz
216 0.152934 8 O pz 13 0.150878 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.175135D-01
MO Center= 7.5D-03, -9.4D-01, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.252283 6 C px 181 -0.248217 7 C px
148 0.178602 6 C px 177 -0.176071 7 C px
Vector 23 Occ=2.000000D+00 E=-4.141991D-01
MO Center= 5.5D-03, -3.7D-01, 1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190755 1 O py 211 -0.187221 8 O py
10 -0.168012 1 O s 213 0.168220 8 O s
Vector 24 Occ=2.000000D+00 E=-3.978714D-01
MO Center= 8.4D-04, -3.1D-02, -3.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.247964 8 O pz 9 0.246666 1 O pz
216 -0.217873 8 O pz 13 0.216518 1 O pz
208 -0.169635 8 O pz 5 0.168738 1 O pz
Vector 25 Occ=2.000000D+00 E=-3.736670D-01
MO Center= -3.0D-03, 2.2D-01, -1.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272004 6 C s 188 0.272296 7 C s
8 0.194550 1 O py 72 -0.193823 3 C s
101 -0.194067 4 C s 211 0.190819 8 O py
65 0.165912 3 C px 94 -0.165950 4 C px
45 0.157521 2 C py 132 0.157615 5 C py
Vector 26 Occ=2.000000D+00 E=-3.509852D-01
MO Center= 1.9D-03, -1.1D-01, -2.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170528 2 C py 124 -0.169975 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193507D-01
MO Center= -5.1D-05, 4.0D-02, -8.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235470 1 O pz 212 0.235768 8 O pz
13 0.214548 1 O pz 216 0.214834 8 O pz
5 0.161296 1 O pz 208 0.161501 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660251D-01
MO Center= 8.3D-04, -8.7D-02, -3.3D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207370 6 C pz 183 -0.207340 7 C pz
67 0.193952 3 C pz 96 0.193992 4 C pz
158 -0.169704 6 C pz 187 -0.169637 7 C pz
71 0.161824 3 C pz 100 0.161965 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.153218D-01
MO Center= -4.7D-04, 2.0D-02, -1.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194775 2 C pz 125 0.194897 5 C pz
9 0.185844 1 O pz 212 -0.185819 8 O pz
13 0.182683 1 O pz 42 -0.181744 2 C pz
129 0.182649 5 C pz 216 -0.182525 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.452841D-02
MO Center= -1.2D-03, 3.5D-02, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.552608 3 C pz 104 -0.543176 4 C pz
162 0.384868 6 C pz 191 -0.379332 7 C pz
71 0.301526 3 C pz 100 -0.301709 4 C pz
158 0.294371 6 C pz 187 -0.292895 7 C pz
154 0.203130 6 C pz 183 -0.203156 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.568921D-02
MO Center= -3.9D-02, 2.2D+00, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.633100 2 C s 130 3.629431 5 C s
246 -1.725308 10 H s 256 -1.723943 11 H s
103 1.245725 4 C py 74 1.236459 3 C py
72 -0.888684 3 C s 101 -0.892201 4 C s
131 -0.679115 5 C px 44 0.667821 2 C px
Vector 32 Occ=0.000000D+00 E=-1.000252D-02
MO Center= -2.4D-02, 1.5D+00, -4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.922815 2 C s 130 -1.925501 5 C s
159 -1.430152 6 C s 188 1.430880 7 C s
246 -1.327256 10 H s 256 1.328372 11 H s
74 1.067143 3 C py 103 -1.068860 4 C py
236 -1.017418 9 H s 286 1.017883 14 H s
Vector 33 Occ=0.000000D+00 E= 5.497082D-03
MO Center= 1.3D-03, 4.1D-02, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.602638 5 C pz 46 0.563849 2 C pz
130 0.464614 5 C s 42 0.437930 2 C pz
129 0.439405 5 C pz 43 0.426978 2 C s
188 -0.399543 7 C s 159 -0.392756 6 C s
104 -0.376581 4 C pz 75 -0.354528 3 C pz
Vector 34 Occ=0.000000D+00 E= 1.202402D-02
MO Center= 4.2D-02, -2.8D+00, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.869839 2 C s 130 3.867963 5 C s
266 -3.162291 12 H s 276 -3.162633 13 H s
72 -2.886844 3 C s 101 -2.888880 4 C s
190 -1.934088 7 C py 161 -1.885180 6 C py
160 1.780848 6 C px 189 -1.722968 7 C px
Vector 35 Occ=0.000000D+00 E= 1.668631D-02
MO Center= -3.3D-02, 2.0D+00, -4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.126267 6 C s 188 5.126980 7 C s
72 -4.149393 3 C s 101 -4.149242 4 C s
43 -2.943375 2 C s 130 -2.944683 5 C s
132 2.945055 5 C py 45 2.890089 2 C py
246 2.664895 10 H s 256 2.664338 11 H s
Vector 36 Occ=0.000000D+00 E= 3.795933D-02
MO Center= 1.6D-02, -1.2D+00, 2.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.640871 6 C px 189 5.553285 7 C px
266 -5.370807 12 H s 276 5.370846 13 H s
246 -4.781603 10 H s 256 4.781964 11 H s
45 -4.240081 2 C py 132 4.255313 5 C py
73 -3.807774 3 C px 102 -3.718054 4 C px
Vector 37 Occ=0.000000D+00 E= 5.218128D-02
MO Center= -1.3D-03, 1.3D-01, 5.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.552067 2 C s 130 15.545769 5 C s
159 -14.040227 6 C s 188 -14.038321 7 C s
44 6.844168 2 C px 131 -6.727936 5 C px
132 -4.000320 5 C py 45 -3.814924 2 C py
161 -3.425092 6 C py 190 -3.422539 7 C py
Vector 38 Occ=0.000000D+00 E= 5.825010D-02
MO Center= -8.6D-03, 6.4D-01, -2.3D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.823812 10 H s 256 -5.825533 11 H s
72 -4.786872 3 C s 101 4.783027 4 C s
74 -4.466313 3 C py 103 4.423340 4 C py
266 -3.427404 12 H s 276 3.426377 13 H s
130 3.180887 5 C s 43 -3.164297 2 C s
Vector 39 Occ=0.000000D+00 E= 6.521145D-02
MO Center= -1.4D-02, 6.6D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.880447 2 C s 130 0.884601 5 C s
159 -0.635467 6 C s 188 -0.609091 7 C s
104 -0.408919 4 C pz 75 -0.390529 3 C pz
131 -0.298387 5 C px 46 -0.255855 2 C pz
71 0.241193 3 C pz 100 0.240195 4 C pz
Vector 40 Occ=0.000000D+00 E= 8.453399D-02
MO Center= -1.9D-02, 1.1D+00, -1.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.847812 3 C s 101 -6.801138 4 C s
130 6.736860 5 C s 43 6.677442 2 C s
45 5.027094 2 C py 159 5.031999 6 C s
188 5.012384 7 C s 132 4.980967 5 C py
103 2.897461 4 C py 74 2.832776 3 C py
Vector 41 Occ=0.000000D+00 E= 8.476784D-02
MO Center= 2.5D-03, 4.0D-01, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.469601 3 C pz 104 -1.412589 4 C pz
101 1.078422 4 C s 43 -1.002087 2 C s
188 -0.829714 7 C s 191 0.727840 7 C pz
162 -0.723002 6 C pz 45 -0.708610 2 C py
72 0.695827 3 C s 159 -0.681801 6 C s
Vector 42 Occ=0.000000D+00 E= 8.705513D-02
MO Center= 2.4D-03, -5.8D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.722014 3 C pz 162 -0.703951 6 C pz
104 0.695906 4 C pz 191 -0.677603 7 C pz
72 -0.554943 3 C s 188 0.494227 7 C s
43 0.480430 2 C s 101 -0.458066 4 C s
130 0.441656 5 C s 132 0.420560 5 C py
Vector 43 Occ=0.000000D+00 E= 9.031026D-02
MO Center= -2.5D-02, 1.3D+00, -7.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.281947 6 C s 188 -8.298433 7 C s
73 7.164210 3 C px 102 7.186026 4 C px
189 -6.689056 7 C px 160 -6.544742 6 C px
72 6.468688 3 C s 101 -6.477838 4 C s
161 -4.939189 6 C py 190 4.750976 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048316D-01
MO Center= 1.6D-02, -1.0D+00, 1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.679150 2 C s 130 19.670611 5 C s
72 -11.745443 3 C s 101 -11.752093 4 C s
159 -7.240805 6 C s 188 -7.238368 7 C s
131 -6.700445 5 C px 44 6.654480 2 C px
190 -5.120635 7 C py 161 -5.078251 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105703D-01
MO Center= -3.4D-02, 2.2D+00, -2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.178531 2 C s 130 26.174720 5 C s
159 -19.737307 6 C s 188 -19.742380 7 C s
44 7.875113 2 C px 131 -7.652879 5 C px
132 -7.543288 5 C py 45 -7.327247 2 C py
246 -6.669183 10 H s 256 -6.670124 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153748D-01
MO Center= -1.2D-02, 4.3D-01, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.261804 4 C px 73 18.170444 3 C px
72 17.537326 3 C s 101 -17.537921 4 C s
43 11.763832 2 C s 130 -11.779494 5 C s
132 -9.837833 5 C py 45 9.780824 2 C py
189 -7.620162 7 C px 160 -7.577126 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214646D-01
MO Center= 3.5D-02, -2.4D+00, 2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.017628 6 C s 188 7.012051 7 C s
266 -5.691798 12 H s 276 -5.692291 13 H s
160 5.203237 6 C px 189 -5.116988 7 C px
43 -4.823127 2 C s 130 -4.815024 5 C s
103 -3.286454 4 C py 74 -3.262400 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302367D-01
MO Center= 1.7D-03, -7.0D-02, 3.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.219527 2 C pz 133 3.225297 5 C pz
104 -1.563381 4 C pz 162 -1.562776 6 C pz
191 -1.566157 7 C pz 75 -1.529207 3 C pz
72 0.490060 3 C s 130 -0.428584 5 C s
44 0.385311 2 C px 131 0.361100 5 C px
Vector 49 Occ=0.000000D+00 E= 1.360263D-01
MO Center= 2.4D-03, -1.8D-01, 6.8D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.870708 3 C pz 104 -2.790567 4 C pz
191 -1.926619 7 C pz 162 1.871118 6 C pz
133 0.761290 5 C pz 46 -0.757262 2 C pz
102 -0.724643 4 C px 160 0.484490 6 C px
72 -0.448958 3 C s 71 -0.386437 3 C pz
Vector 50 Occ=0.000000D+00 E= 1.374375D-01
MO Center= 2.2D-03, -1.0D-01, 7.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.306505 5 C py 45 2.282096 2 C py
43 -2.010535 2 C s 130 -2.008267 5 C s
72 1.903911 3 C s 101 1.900023 4 C s
73 1.656506 3 C px 103 -1.612991 4 C py
102 -1.602305 4 C px 74 -1.570724 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393809D-01
MO Center= -1.4D-02, 8.1D-01, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.627272 3 C s 101 25.637695 4 C s
43 -21.406248 2 C s 130 -21.400156 5 C s
45 -10.837159 2 C py 132 -10.870667 5 C py
159 -8.482036 6 C s 188 -8.477304 7 C s
102 7.301700 4 C px 73 -7.185533 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413851D-01
MO Center= -4.8D-03, 2.8D-01, -7.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.495802 6 C px 189 -14.353356 7 C px
45 13.358097 2 C py 132 -13.344892 5 C py
73 11.555162 3 C px 102 11.296834 4 C px
159 11.098181 6 C s 188 -11.096892 7 C s
246 8.902726 10 H s 256 -8.903269 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461749D-01
MO Center= -6.3D-04, -5.2D-02, -7.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.212362 2 C pz 133 -5.168077 5 C pz
162 4.444395 6 C pz 191 -4.320044 7 C pz
75 -4.230287 3 C pz 104 4.191055 4 C pz
189 -1.048215 7 C px 131 -0.803737 5 C px
102 0.655000 4 C px 188 -0.616118 7 C s
Vector 54 Occ=0.000000D+00 E= 1.550033D-01
MO Center= 2.7D-02, -1.7D+00, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.361478 3 C s 101 -17.362394 4 C s
160 -15.926053 6 C px 189 -15.829425 7 C px
102 15.478030 4 C px 73 15.255177 3 C px
159 11.794489 6 C s 188 -11.796184 7 C s
132 -10.938300 5 C py 45 10.865154 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603772D-01
MO Center= -4.2D-03, 4.0D-01, 9.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.189173 2 C s 130 -24.194503 5 C s
159 -17.585071 6 C s 188 17.585992 7 C s
189 11.159966 7 C px 160 10.913826 6 C px
72 9.213728 3 C s 101 -9.209948 4 C s
161 9.040628 6 C py 190 -8.735130 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774407D-01
MO Center= 6.1D-03, -4.4D-01, -1.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.242805 3 C s 101 36.241889 4 C s
159 -30.913985 6 C s 188 -30.920227 7 C s
45 -21.137173 2 C py 132 -20.942591 5 C py
189 12.292027 7 C px 160 -12.176083 6 C px
74 -8.402730 3 C py 103 -8.235046 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899380D-01
MO Center= 7.3D-04, -2.1D-01, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.990319 6 C pz 191 -4.811797 7 C pz
104 4.743358 4 C pz 133 -4.504751 5 C pz
46 4.453459 2 C pz 75 -4.414522 3 C pz
43 -2.630550 2 C s 130 2.399442 5 C s
73 -1.845430 3 C px 72 -1.631093 3 C s
Vector 58 Occ=0.000000D+00 E= 1.945196D-01
MO Center= -1.4D-02, 8.1D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.422690 3 C s 101 48.489391 4 C s
159 -41.483834 6 C s 188 -41.512078 7 C s
132 -29.545437 5 C py 45 -29.376952 2 C py
102 15.951777 4 C px 73 -15.864802 3 C px
161 -8.962033 6 C py 190 -8.780911 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958877D-01
MO Center= 5.7D-03, -2.8D-01, 1.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.747958 2 C s 130 -52.765416 5 C s
72 31.909721 3 C s 101 -31.862441 4 C s
102 30.907537 4 C px 73 30.514034 3 C px
159 -19.878101 6 C s 188 19.852761 7 C s
189 15.072477 7 C px 160 14.737496 6 C px
Vector 60 Occ=0.000000D+00 E= 2.082602D-01
MO Center= -4.8D-03, 4.5D-02, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.340259 2 C s 130 69.369619 5 C s
159 -32.873108 6 C s 188 -32.860055 7 C s
72 -31.406612 3 C s 101 -31.362487 4 C s
44 18.630694 2 C px 131 -18.588769 5 C px
103 11.399866 4 C py 74 11.291678 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126599D-01
MO Center= 9.0D-03, -6.1D-01, 3.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.751745 6 C s 188 -43.768423 7 C s
189 -37.518235 7 C px 160 -37.178609 6 C px
45 27.043976 2 C py 132 -27.132828 5 C py
43 -23.864711 2 C s 130 23.871060 5 C s
72 21.995256 3 C s 101 -21.984844 4 C s
Vector 62 Occ=0.000000D+00 E= 2.226609D-01
MO Center= -8.0D-03, 5.1D-01, 8.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.213870 4 C s 72 24.945795 3 C s
189 -22.669052 7 C px 160 -22.367211 6 C px
159 21.236350 6 C s 188 -20.766999 7 C s
102 18.070302 4 C px 73 17.822171 3 C px
45 16.531936 2 C py 132 -16.084678 5 C py
Vector 63 Occ=0.000000D+00 E= 2.264179D-01
MO Center= 3.8D-02, -4.6D-02, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.977246 7 C s 159 13.059435 6 C s
130 -7.654694 5 C s 43 -7.145273 2 C s
132 6.396238 5 C py 45 5.758106 2 C py
72 -5.404570 3 C s 101 -4.722606 4 C s
160 2.989044 6 C px 133 -2.648090 5 C pz
Vector 64 Occ=0.000000D+00 E= 2.319482D-01
MO Center= -2.8D-02, 3.4D-02, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 61.933881 6 C s 188 61.905491 7 C s
43 -48.137334 2 C s 130 -48.017440 5 C s
132 23.926401 5 C py 45 23.559152 2 C py
44 -13.388596 2 C px 131 12.814976 5 C px
161 12.095425 6 C py 190 11.861226 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559049D-01
MO Center= -1.1D-02, 9.3D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.918420 3 C s 101 -43.942491 4 C s
102 37.376613 4 C px 73 36.841464 3 C px
189 -23.250013 7 C px 159 22.965354 6 C s
188 -22.950420 7 C s 160 -22.815783 6 C px
45 21.805927 2 C py 132 -21.661994 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631039D-01
MO Center= 3.8D-03, -1.6D-01, 2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.236541 6 C s 188 29.277705 7 C s
43 -16.906377 2 C s 72 -16.839644 3 C s
130 -16.887329 5 C s 101 -16.768672 4 C s
132 15.417164 5 C py 45 15.323400 2 C py
189 -7.254235 7 C px 160 7.101754 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741352D-01
MO Center= 7.1D-03, -5.6D-01, -3.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.053776 3 C s 101 11.045820 4 C s
159 -10.483902 6 C s 188 -10.478778 7 C s
160 -8.776612 6 C px 189 8.641849 7 C px
73 -7.009802 3 C px 102 6.926324 4 C px
45 -6.798665 2 C py 132 -6.755787 5 C py
Vector 68 Occ=0.000000D+00 E= 2.838110D-01
MO Center= -1.1D-02, 1.0D+00, -4.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 31.916097 4 C px 73 31.545593 3 C px
101 -28.474958 4 C s 72 28.171777 3 C s
43 19.542242 2 C s 130 -19.264287 5 C s
45 17.598033 2 C py 132 -17.552482 5 C py
159 10.486714 6 C s 188 -10.415920 7 C s
Vector 69 Occ=0.000000D+00 E= 2.857182D-01
MO Center= -1.5D-02, 1.9D-01, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 16.001867 3 C px 102 15.522301 4 C px
72 14.689733 3 C s 101 -13.885734 4 C s
132 -9.485494 5 C py 45 9.096095 2 C py
130 -7.699774 5 C s 188 -7.624644 7 C s
159 7.342692 6 C s 43 7.066678 2 C s
Vector 70 Occ=0.000000D+00 E= 2.973115D-01
MO Center= 9.7D-03, -5.5D-01, 6.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.506330 3 C s 101 41.540514 4 C s
159 -33.008457 6 C s 188 -32.984506 7 C s
45 -25.415543 2 C py 132 -25.286874 5 C py
43 -12.396258 2 C s 130 -12.379605 5 C s
189 11.048654 7 C px 160 -10.980402 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981466D-01
MO Center= -6.3D-03, 5.5D-01, 8.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.490503 2 C s 130 -41.510195 5 C s
159 -29.933419 6 C s 188 29.932946 7 C s
189 22.771655 7 C px 160 22.284332 6 C px
74 19.050875 3 C py 103 -18.818963 4 C py
161 15.892386 6 C py 190 -15.270166 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071544D-01
MO Center= 2.2D-02, -1.5D+00, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.160344 6 C px 189 -40.166730 7 C px
72 37.013948 3 C s 101 -37.020530 4 C s
73 35.301457 3 C px 102 35.467273 4 C px
159 35.250812 6 C s 188 -35.255292 7 C s
45 32.246041 2 C py 132 -32.234180 5 C py
Vector 73 Occ=0.000000D+00 E= 3.291380D-01
MO Center= 5.6D-03, 1.6D-01, 6.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.311617 6 C s 188 22.180402 7 C s
43 -15.905133 2 C s 130 -15.783855 5 C s
132 12.959103 5 C py 45 12.762381 2 C py
72 -9.755584 3 C s 101 -9.776752 4 C s
44 -8.418033 2 C px 73 8.190295 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452787D-01
MO Center= 1.6D-02, -1.1D+00, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.268147 5 C s 43 21.877149 2 C s
188 21.479765 7 C s 159 -21.294553 6 C s
189 16.959966 7 C px 160 16.552102 6 C px
161 13.898589 6 C py 190 -13.387103 7 C py
74 -7.980990 3 C py 103 7.954944 4 C py
Vector 75 Occ=0.000000D+00 E= 3.547228D-01
MO Center= 9.0D-02, -2.3D-01, 6.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 43.034973 5 C s 188 -32.452724 7 C s
160 -21.047803 6 C px 189 -21.149063 7 C px
132 -11.537362 5 C py 159 10.955524 6 C s
101 -10.066648 4 C s 45 9.484960 2 C py
131 -8.403070 5 C px 276 -6.821355 13 H s
Vector 76 Occ=0.000000D+00 E= 3.548239D-01
MO Center= -7.7D-02, 3.0D-01, 6.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.937633 2 C s 130 55.166830 5 C s
159 -38.096390 6 C s 188 -22.607651 7 C s
72 -21.736623 3 C s 101 -19.714820 4 C s
44 14.473876 2 C px 131 -11.522636 5 C px
14 -10.046714 1 O s 74 9.290816 3 C py
Vector 77 Occ=0.000000D+00 E= 3.592378D-01
MO Center= -7.8D-03, 3.6D-02, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.216987 3 C px 102 12.192941 4 C px
101 -11.881689 4 C s 72 11.709520 3 C s
43 10.477255 2 C s 14 -9.878238 1 O s
130 -9.910497 5 C s 217 9.805121 8 O s
132 -8.697357 5 C py 45 8.551713 2 C py
Vector 78 Occ=0.000000D+00 E= 3.636775D-01
MO Center= -1.9D-03, 5.8D-02, 5.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.763630 1 O s 217 5.751666 8 O s
72 4.964373 3 C s 101 4.973718 4 C s
44 4.857782 2 C px 131 -4.793498 5 C px
73 -4.306724 3 C px 102 4.273192 4 C px
43 -3.073420 2 C s 130 -3.025975 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918864D-01
MO Center= 1.3D-02, -8.3D-01, 8.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.310564 6 C s 188 31.289265 7 C s
72 -18.173661 3 C s 101 -18.143029 4 C s
43 -17.223168 2 C s 130 -17.175738 5 C s
132 16.955713 5 C py 45 16.789878 2 C py
161 10.505007 6 C py 190 10.520633 7 C py
Vector 80 Occ=0.000000D+00 E= 4.213509D-01
MO Center= 2.6D-02, -2.8D-02, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.569298 2 C s 130 -44.453380 5 C s
159 -23.201605 6 C s 188 22.785027 7 C s
72 21.088264 3 C s 101 -20.770158 4 C s
189 19.368030 7 C px 160 18.981566 6 C px
102 18.419500 4 C px 73 17.960017 3 C px
Vector 81 Occ=0.000000D+00 E= 4.283150D-01
MO Center= -1.9D-02, -4.0D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.651535 4 C s 72 15.120940 3 C s
188 -13.656970 7 C s 159 -13.070386 6 C s
132 -10.889886 5 C py 45 -10.763057 2 C py
14 7.855158 1 O s 44 7.842052 2 C px
217 7.645090 8 O s 131 -7.373663 5 C px
Vector 82 Occ=0.000000D+00 E= 4.473939D-01
MO Center= -1.2D-02, 7.1D-01, -2.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.761811 6 C s 188 21.833459 7 C s
72 -17.411549 3 C s 101 -17.481872 4 C s
132 11.456029 5 C py 45 11.322553 2 C py
68 6.228041 3 C s 97 6.243987 4 C s
44 -5.444636 2 C px 73 5.404307 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754319D-01
MO Center= -9.0D-03, 5.6D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.391934 3 C s 97 -8.383091 4 C s
101 7.694904 4 C s 72 -7.638342 3 C s
74 -7.565081 3 C py 103 7.492966 4 C py
159 -7.187602 6 C s 188 7.187315 7 C s
189 6.915577 7 C px 160 6.704012 6 C px
Vector 84 Occ=0.000000D+00 E= 4.810097D-01
MO Center= -5.3D-03, 4.9D-02, -3.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.698148 3 C s 101 29.731932 4 C s
43 -15.354595 2 C s 130 -15.195715 5 C s
45 -14.028512 2 C py 188 -14.024647 7 C s
132 -13.928658 5 C py 159 -13.921135 6 C s
102 6.182519 4 C px 73 -6.090295 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888098D-01
MO Center= 4.5D-03, 1.8D-01, 5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.395879 4 C s 72 2.158580 3 C s
133 -1.461966 5 C pz 46 -1.395004 2 C pz
45 -1.156818 2 C py 188 -1.146881 7 C s
159 -1.092136 6 C s 132 -1.071651 5 C py
43 -0.820247 2 C s 75 0.737374 3 C pz
Vector 86 Occ=0.000000D+00 E= 4.931166D-01
MO Center= -1.0D-02, 3.8D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.312215 2 C s 130 5.131686 5 C s
39 4.483036 2 C s 126 4.478492 5 C s
14 -4.238283 1 O s 217 -4.189874 8 O s
235 3.576795 9 H s 285 3.556022 14 H s
72 3.038735 3 C s 101 2.953572 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049113D-01
MO Center= 3.5D-03, -5.3D-01, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.233902 6 C s 188 -11.232880 7 C s
155 -8.696773 6 C s 184 8.700800 7 C s
43 -8.311234 2 C s 130 8.260117 5 C s
161 -6.459835 6 C py 190 6.325294 7 C py
68 5.391592 3 C s 97 -5.389009 4 C s
center of mass
--------------
x = 0.00005978 y = -0.02500631 z = -0.00251878
moments of inertia (a.u.)
------------------
334.972063317273 -11.722008792163 138.624341300147
-11.722008792163 1217.363076128583 5.685628200925
138.624341300147 5.685628200925 1520.206890594463
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.019052 0.003301 0.003301 -0.025653
1 0 1 0 1.016884 0.441320 0.441320 0.134245
1 0 0 1 -0.043466 0.082789 0.082789 -0.209044
2 2 0 0 -33.315155 -339.582870 -339.582870 645.850586
2 1 1 0 -0.070756 -3.011733 -3.011733 5.952710
2 1 0 1 -0.513245 37.023090 37.023090 -74.559425
2 0 2 0 -29.510469 -111.856790 -111.856790 194.203111
2 0 1 1 -0.154873 1.600268 1.600268 -3.355408
2 0 0 2 -37.454397 -23.052529 -23.052529 8.650661
Line search:
step= 1.00 grad=-1.0D-05 hess= 4.6D-06 energy= -382.822289 mode=downhill
new step= 1.13 predicted energy= -382.822289
--------
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 O 8.0000 -2.74763938 -0.11322192 0.32292402
2 C 6.0000 -1.38566730 -0.02786385 0.15731174
3 C 6.0000 -0.71047743 1.18262749 0.06188355
4 C 6.0000 0.67351720 1.20170770 -0.09780509
5 C 6.0000 1.38525380 0.01028832 -0.16310894
6 C 6.0000 0.70618441 -1.20186406 -0.07007868
7 C 6.0000 -0.67056788 -1.22086708 0.08948138
8 O 8.0000 2.75105085 -0.03747355 -0.31129113
9 H 1.0000 -3.12791256 0.76937456 0.33323892
10 H 1.0000 -1.25526211 2.11731670 0.11338459
11 H 1.0000 1.19013329 2.15099444 -0.16851929
12 H 1.0000 1.26764348 -2.12342335 -0.12350438
13 H 1.0000 -1.20411966 -2.15748475 0.16312472
14 H 1.0000 3.09875018 0.85488037 -0.39179556
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.9065887585
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0264917242 0.1327822987 -0.2171372387
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42867E-07
Largest S eigenvalue : 5.75694E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 6557.7
Time prior to 1st pass: 6557.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222887194 -7.28D+02 4.47D-05 6.04D-06 6653.0
d= 0,ls=0.0,diis 2 -382.8222895963 -8.77D-07 3.94D-06 6.79D-07 6748.2
Total DFT energy = -382.822289596282
One electron energy = -1203.249478354849
Coulomb energy = 527.570303080222
Exchange-Corr. energy = -52.049703080180
Nuclear repulsion energy = 344.906588758525
Numeric. integr. density = 58.000004395393
Total iterative time = 190.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017933D+01
MO Center= 2.7D-02, -1.2D+00, 8.6D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.402410 6 C s 175 -0.396923 7 C s
147 0.322267 6 C s 176 -0.317871 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065515D+00
MO Center= -4.0D-02, 7.1D-02, 3.4D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.361696 1 O s 209 0.356170 8 O s
10 0.242148 1 O s 213 0.238239 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064470D+00
MO Center= 3.8D-02, 7.3D-02, -5.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.362977 8 O s 6 0.357489 1 O s
213 -0.256608 8 O s 10 0.252939 1 O s
Vector 11 Occ=2.000000D+00 E=-8.595634D-01
MO Center= -8.7D-04, 2.7D-02, -4.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209644 3 C s 93 0.209638 4 C s
151 0.205457 6 C s 180 0.205453 7 C s
35 0.185780 2 C s 122 0.185765 5 C s
Vector 12 Occ=2.000000D+00 E=-7.621367D-01
MO Center= -9.4D-04, 3.2D-02, -4.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251149 3 C s 93 0.251146 4 C s
151 -0.249734 6 C s 180 -0.249738 7 C s
Vector 13 Occ=2.000000D+00 E=-7.428075D-01
MO Center= -1.9D-04, -1.5D-02, -3.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280904 2 C s 122 -0.280891 5 C s
Vector 14 Occ=2.000000D+00 E=-6.401056D-01
MO Center= -4.6D-03, 2.7D-01, -6.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217317 3 C s 93 -0.217325 4 C s
151 0.167578 6 C s 180 -0.167559 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256166D-01
MO Center= 1.9D-03, -1.5D-01, -5.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.209053 2 C s 122 0.209068 5 C s
7 0.151543 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606983D-01
MO Center= -4.9D-03, 2.8D-01, -6.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166378 6 C s 188 0.166447 7 C s
Vector 17 Occ=2.000000D+00 E=-5.428303D-01
MO Center= 4.8D-03, -2.9D-01, 8.1D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.188004 1 O px 210 0.184057 8 O px
151 0.174645 6 C s 180 -0.174644 7 C s
43 -0.163648 2 C s 130 0.163443 5 C s
73 -0.151233 3 C px 102 -0.151827 4 C px
Vector 18 Occ=2.000000D+00 E=-5.022327D-01
MO Center= -3.8D-03, 2.3D-01, -4.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176157 3 C px 94 -0.176865 4 C px
72 0.157721 3 C s 101 0.157762 4 C s
Vector 19 Occ=2.000000D+00 E=-4.585457D-01
MO Center= -7.5D-03, 4.8D-01, -9.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164500 2 C s 122 -0.164521 5 C s
Vector 20 Occ=2.000000D+00 E=-4.368614D-01
MO Center= -4.4D-03, 2.7D-01, -7.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150480 7 C py
Vector 21 Occ=2.000000D+00 E=-4.250654D-01
MO Center= 5.0D-03, -3.0D-02, -7.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.178632 8 O pz 9 0.175884 1 O pz
38 0.158123 2 C pz 125 0.157107 5 C pz
216 0.152884 8 O pz 13 0.150905 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.175276D-01
MO Center= 7.8D-03, -9.4D-01, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.252364 6 C px 181 -0.248376 7 C px
148 0.178661 6 C px 177 -0.176180 7 C px
Vector 23 Occ=2.000000D+00 E=-4.141745D-01
MO Center= 5.6D-03, -3.7D-01, 1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190780 1 O py 211 -0.187250 8 O py
10 -0.168011 1 O s 213 0.168235 8 O s
Vector 24 Occ=2.000000D+00 E=-3.978396D-01
MO Center= 1.3D-03, -3.1D-02, -2.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -0.248005 8 O pz 9 0.246707 1 O pz
216 -0.217911 8 O pz 13 0.216558 1 O pz
208 -0.169661 8 O pz 5 0.168766 1 O pz
Vector 25 Occ=2.000000D+00 E=-3.736401D-01
MO Center= -2.9D-03, 2.2D-01, -1.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271983 6 C s 188 0.272249 7 C s
8 0.194538 1 O py 72 -0.193826 3 C s
101 -0.194025 4 C s 211 0.190806 8 O py
65 0.165891 3 C px 94 -0.165976 4 C px
45 0.157503 2 C py 132 0.157588 5 C py
Vector 26 Occ=2.000000D+00 E=-3.510075D-01
MO Center= 2.1D-03, -1.1D-01, -2.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170503 2 C py 124 -0.169962 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193343D-01
MO Center= -4.7D-05, 3.9D-02, -8.6D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235510 1 O pz 212 0.235852 8 O pz
13 0.214591 1 O pz 216 0.214914 8 O pz
5 0.161323 1 O pz 208 0.161558 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660464D-01
MO Center= 7.8D-04, -8.7D-02, -3.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207339 6 C pz 183 -0.207312 7 C pz
67 0.193988 3 C pz 96 0.194027 4 C pz
158 -0.169671 6 C pz 187 -0.169610 7 C pz
71 0.161853 3 C pz 100 0.161984 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.153199D-01
MO Center= -4.0D-04, 2.0D-02, -1.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194744 2 C pz 125 0.194881 5 C pz
9 0.185857 1 O pz 212 -0.185883 8 O pz
13 0.182702 1 O pz 129 0.182639 5 C pz
42 -0.181713 2 C pz 216 -0.182590 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.453757D-02
MO Center= -1.2D-03, 3.5D-02, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.552278 3 C pz 104 -0.543475 4 C pz
162 0.384810 6 C pz 191 -0.379367 7 C pz
71 0.301569 3 C pz 100 -0.301712 4 C pz
158 0.294344 6 C pz 187 -0.292953 7 C pz
154 0.203146 6 C pz 183 -0.203168 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.568486D-02
MO Center= -3.9D-02, 2.2D+00, -5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.635532 2 C s 130 3.631708 5 C s
246 -1.725835 10 H s 256 -1.724339 11 H s
103 1.246274 4 C py 74 1.237006 3 C py
72 -0.889421 3 C s 101 -0.893065 4 C s
131 -0.679745 5 C px 44 0.668397 2 C px
Vector 32 Occ=0.000000D+00 E=-9.995851D-03
MO Center= -2.3D-02, 1.5D+00, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.923155 2 C s 130 -1.927128 5 C s
159 -1.430752 6 C s 188 1.432137 7 C s
246 -1.327302 10 H s 256 1.328995 11 H s
74 1.067487 3 C py 103 -1.069567 4 C py
236 -1.017529 9 H s 286 1.018017 14 H s
Vector 33 Occ=0.000000D+00 E= 5.497160D-03
MO Center= 1.0D-03, 4.0D-02, 1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.601126 5 C pz 46 0.565093 2 C pz
130 0.440696 5 C s 42 0.437955 2 C pz
129 0.439431 5 C pz 43 0.404932 2 C s
104 -0.375632 4 C pz 188 -0.372633 7 C s
159 -0.366759 6 C s 75 -0.355497 3 C pz
Vector 34 Occ=0.000000D+00 E= 1.201796D-02
MO Center= 4.1D-02, -2.8D+00, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.872669 2 C s 130 3.871172 5 C s
266 -3.162302 12 H s 276 -3.162796 13 H s
72 -2.884038 3 C s 101 -2.886100 4 C s
190 -1.935129 7 C py 161 -1.886196 6 C py
160 1.779837 6 C px 189 -1.722260 7 C px
Vector 35 Occ=0.000000D+00 E= 1.668479D-02
MO Center= -3.2D-02, 2.0D+00, -4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.128703 6 C s 188 5.129546 7 C s
72 -4.151140 3 C s 101 -4.150734 4 C s
43 -2.942934 2 C s 130 -2.944041 5 C s
132 2.945890 5 C py 45 2.891316 2 C py
246 2.665180 10 H s 256 2.664482 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796136D-02
MO Center= 1.6D-02, -1.2D+00, 2.4D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.639043 6 C px 189 5.551255 7 C px
266 -5.371753 12 H s 276 5.371708 13 H s
246 -4.781502 10 H s 256 4.782070 11 H s
45 -4.238516 2 C py 132 4.253951 5 C py
73 -3.805649 3 C px 102 -3.715819 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217679D-02
MO Center= -1.9D-03, 1.3D-01, 9.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.558095 2 C s 130 15.552448 5 C s
159 -14.044035 6 C s 188 -14.043673 7 C s
44 6.844955 2 C px 131 -6.729035 5 C px
132 -4.000481 5 C py 45 -3.816090 2 C py
161 -3.426062 6 C py 190 -3.423917 7 C py
Vector 38 Occ=0.000000D+00 E= 5.825405D-02
MO Center= -8.9D-03, 6.4D-01, -4.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.824862 10 H s 256 -5.826478 11 H s
72 -4.788423 3 C s 101 4.785469 4 C s
74 -4.468060 3 C py 103 4.424665 4 C py
266 -3.427357 12 H s 276 3.426405 13 H s
43 -3.166924 2 C s 130 3.181244 5 C s
Vector 39 Occ=0.000000D+00 E= 6.521088D-02
MO Center= -1.3D-02, 6.6D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.858823 5 C s 43 0.851618 2 C s
159 -0.610976 6 C s 188 -0.586148 7 C s
104 -0.408585 4 C pz 75 -0.390801 3 C pz
131 -0.289331 5 C px 46 -0.255138 2 C pz
71 0.241144 3 C pz 100 0.240252 4 C pz
Vector 40 Occ=0.000000D+00 E= 8.454164D-02
MO Center= -1.8D-02, 1.1D+00, -1.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.855344 3 C s 101 -6.811031 4 C s
130 6.746063 5 C s 43 6.686637 2 C s
45 5.032641 2 C py 159 5.037858 6 C s
188 5.016645 7 C s 132 4.986553 5 C py
103 2.900470 4 C py 74 2.837254 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477133D-02
MO Center= 1.0D-03, 4.0D-01, 2.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.470148 3 C pz 104 -1.416059 4 C pz
101 1.042162 4 C s 43 -0.992619 2 C s
188 -0.813295 7 C s 191 0.730733 7 C pz
162 -0.722483 6 C pz 45 -0.680655 2 C py
72 0.672954 3 C s 132 -0.650025 5 C py
Vector 42 Occ=0.000000D+00 E= 8.704722D-02
MO Center= 2.9D-03, -5.9D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.721651 3 C pz 162 -0.703096 6 C pz
104 0.696209 4 C pz 191 -0.678683 7 C pz
72 -0.517706 3 C s 43 0.462907 2 C s
188 0.449564 7 C s 101 -0.424809 4 C s
130 0.424953 5 C s 132 0.387545 5 C py
Vector 43 Occ=0.000000D+00 E= 9.031299D-02
MO Center= -2.5D-02, 1.3D+00, -6.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.284854 6 C s 188 -8.301083 7 C s
73 7.161560 3 C px 102 7.185073 4 C px
189 -6.690572 7 C px 160 -6.546277 6 C px
72 6.468730 3 C s 101 -6.477640 4 C s
161 -4.940373 6 C py 190 4.752159 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048316D-01
MO Center= 1.6D-02, -1.0D+00, 1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.690377 2 C s 130 19.681375 5 C s
72 -11.740855 3 C s 101 -11.748244 4 C s
159 -7.251982 6 C s 188 -7.250078 7 C s
131 -6.703664 5 C px 44 6.657308 2 C px
190 -5.125335 7 C py 161 -5.082260 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105630D-01
MO Center= -3.4D-02, 2.2D+00, -2.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.179367 2 C s 130 26.173317 5 C s
159 -19.735271 6 C s 188 -19.742939 7 C s
44 7.872647 2 C px 131 -7.651095 5 C px
132 -7.542871 5 C py 45 -7.326843 2 C py
246 -6.667727 10 H s 256 -6.669614 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153781D-01
MO Center= -1.2D-02, 4.3D-01, -5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.259894 4 C px 73 18.168246 3 C px
72 17.534388 3 C s 101 -17.534994 4 C s
43 11.757619 2 C s 130 -11.774733 5 C s
132 -9.838340 5 C py 45 9.781475 2 C py
189 -7.621755 7 C px 160 -7.579506 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214621D-01
MO Center= 3.5D-02, -2.4D+00, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.022221 6 C s 188 7.016339 7 C s
266 -5.690852 12 H s 276 -5.691793 13 H s
160 5.201476 6 C px 189 -5.116058 7 C px
43 -4.829885 2 C s 130 -4.821522 5 C s
103 -3.288526 4 C py 74 -3.264121 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302369D-01
MO Center= 1.6D-03, -7.0D-02, 2.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.219339 2 C pz 133 3.225737 5 C pz
104 -1.560938 4 C pz 162 -1.564373 6 C pz
191 -1.565161 7 C pz 75 -1.530542 3 C pz
72 0.420512 3 C s 44 0.389156 2 C px
130 -0.366705 5 C s 131 0.356555 5 C px
Vector 49 Occ=0.000000D+00 E= 1.360243D-01
MO Center= 2.4D-03, -1.8D-01, -2.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.865336 3 C pz 104 -2.797735 4 C pz
191 -1.922387 7 C pz 162 1.874649 6 C pz
46 -0.758771 2 C pz 133 0.762092 5 C pz
102 -0.668473 4 C px 160 0.449920 6 C px
72 -0.394187 3 C s 71 -0.386308 3 C pz
Vector 50 Occ=0.000000D+00 E= 1.374330D-01
MO Center= 2.0D-03, -1.0D-01, 6.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.303784 5 C py 45 2.279915 2 C py
43 -2.011729 2 C s 130 -2.009991 5 C s
72 1.908798 3 C s 101 1.904284 4 C s
73 1.656475 3 C px 103 -1.613942 4 C py
102 -1.601613 4 C px 74 -1.571427 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393887D-01
MO Center= -1.4D-02, 8.1D-01, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.626277 3 C s 101 25.639815 4 C s
43 -21.405165 2 C s 130 -21.402605 5 C s
45 -10.840680 2 C py 132 -10.868407 5 C py
159 -8.484202 6 C s 188 -8.472659 7 C s
102 7.299266 4 C px 73 -7.188420 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413878D-01
MO Center= -4.6D-03, 2.8D-01, -7.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.493056 6 C px 189 -14.346612 7 C px
45 13.351739 2 C py 132 -13.343318 5 C py
73 11.548311 3 C px 102 11.292568 4 C px
159 11.091302 6 C s 188 -11.093694 7 C s
246 8.902498 10 H s 256 -8.903920 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461797D-01
MO Center= -4.5D-04, -5.2D-02, -7.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.211476 2 C pz 133 -5.169910 5 C pz
162 4.444407 6 C pz 191 -4.321676 7 C pz
75 -4.233146 3 C pz 104 4.187327 4 C pz
189 -1.039305 7 C px 131 -0.792921 5 C px
102 0.686594 4 C px 188 -0.581818 7 C s
Vector 54 Occ=0.000000D+00 E= 1.550033D-01
MO Center= 2.7D-02, -1.7D+00, 3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.364099 3 C s 101 -17.365643 4 C s
160 -15.921952 6 C px 189 -15.824704 7 C px
102 15.478147 4 C px 73 15.254755 3 C px
159 11.787106 6 C s 188 -11.790496 7 C s
132 -10.937183 5 C py 45 10.863704 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603728D-01
MO Center= -4.4D-03, 4.0D-01, 7.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.202309 2 C s 130 -24.208581 5 C s
159 -17.597147 6 C s 188 17.602078 7 C s
189 11.170930 7 C px 160 10.920404 6 C px
72 9.213070 3 C s 101 -9.212496 4 C s
161 9.040263 6 C py 190 -8.733667 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774467D-01
MO Center= 6.1D-03, -4.4D-01, -1.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.253830 3 C s 101 36.255924 4 C s
159 -30.925921 6 C s 188 -30.933558 7 C s
45 -21.146067 2 C py 132 -20.949399 5 C py
189 12.295463 7 C px 160 -12.180215 6 C px
74 -8.405947 3 C py 103 -8.235928 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899406D-01
MO Center= 6.6D-04, -2.1D-01, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.983536 6 C pz 191 -4.818538 7 C pz
104 4.730965 4 C pz 133 -4.504891 5 C pz
46 4.454515 2 C pz 75 -4.430767 3 C pz
43 -2.408720 2 C s 130 2.178054 5 C s
73 -1.718369 3 C px 72 -1.507415 3 C s
Vector 58 Occ=0.000000D+00 E= 1.945214D-01
MO Center= -1.4D-02, 8.1D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.421534 3 C s 101 48.474102 4 C s
159 -41.497032 6 C s 188 -41.518555 7 C s
132 -29.546281 5 C py 45 -29.375884 2 C py
102 15.955695 4 C px 73 -15.857650 3 C px
161 -8.961199 6 C py 190 -8.785801 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958875D-01
MO Center= 5.4D-03, -2.8D-01, 1.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.759394 2 C s 130 -52.781795 5 C s
72 31.911695 3 C s 101 -31.876025 4 C s
102 30.917835 4 C px 73 30.531217 3 C px
159 -19.883336 6 C s 188 19.872698 7 C s
189 15.072955 7 C px 160 14.736180 6 C px
Vector 60 Occ=0.000000D+00 E= 2.082574D-01
MO Center= -5.2D-03, 4.5D-02, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.356470 2 C s 130 69.376442 5 C s
159 -32.885862 6 C s 188 -32.870499 7 C s
72 -31.403236 3 C s 101 -31.366163 4 C s
44 18.634348 2 C px 131 -18.591131 5 C px
103 11.399061 4 C py 74 11.292120 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126600D-01
MO Center= 9.1D-03, -6.1D-01, 4.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.754479 6 C s 188 -43.780650 7 C s
189 -37.520488 7 C px 160 -37.180469 6 C px
45 27.041503 2 C py 132 -27.131714 5 C py
43 -23.858467 2 C s 130 23.881214 5 C s
72 21.998227 3 C s 101 -21.993013 4 C s
Vector 62 Occ=0.000000D+00 E= 2.226585D-01
MO Center= -7.6D-03, 5.1D-01, 8.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.205562 4 C s 72 24.961566 3 C s
189 -22.661350 7 C px 160 -22.374611 6 C px
159 21.206965 6 C s 188 -20.793232 7 C s
102 18.071287 4 C px 73 17.818511 3 C px
45 16.516856 2 C py 132 -16.095505 5 C py
Vector 63 Occ=0.000000D+00 E= 2.264549D-01
MO Center= 3.6D-02, -4.6D-02, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.255389 7 C s 159 12.385340 6 C s
130 -7.086301 5 C s 43 -6.597347 2 C s
132 6.111878 5 C py 45 5.510230 2 C py
72 -5.272340 3 C s 101 -4.637034 4 C s
160 2.854394 6 C px 133 -2.635185 5 C pz
Vector 64 Occ=0.000000D+00 E= 2.319302D-01
MO Center= -2.7D-02, 3.5D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 62.093766 6 C s 188 62.065845 7 C s
43 -48.233113 2 C s 130 -48.121454 5 C s
132 23.989566 5 C py 45 23.631059 2 C py
44 -13.411679 2 C px 131 12.829380 5 C px
161 12.121369 6 C py 190 11.890406 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559312D-01
MO Center= -1.1D-02, 9.3D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.952955 3 C s 101 -43.971225 4 C s
102 37.405631 4 C px 73 36.869100 3 C px
189 -23.263722 7 C px 159 22.974670 6 C s
188 -22.966868 7 C s 160 -22.836686 6 C px
45 21.822660 2 C py 132 -21.682870 5 C py
Vector 66 Occ=0.000000D+00 E= 2.630938D-01
MO Center= 3.8D-03, -1.6D-01, 2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.240814 6 C s 188 29.272746 7 C s
43 -16.927617 2 C s 130 -16.909495 5 C s
72 -16.813274 3 C s 101 -16.754063 4 C s
132 15.405591 5 C py 45 15.321060 2 C py
189 -7.253004 7 C px 160 7.089868 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741491D-01
MO Center= 7.1D-03, -5.6D-01, -3.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.074417 3 C s 101 11.066034 4 C s
159 -10.515395 6 C s 188 -10.510137 7 C s
160 -8.783951 6 C px 189 8.649711 7 C px
73 -7.014602 3 C px 102 6.930837 4 C px
45 -6.817738 2 C py 132 -6.774331 5 C py
Vector 68 Occ=0.000000D+00 E= 2.838155D-01
MO Center= -1.1D-02, 1.0D+00, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 31.838747 4 C px 73 31.460753 3 C px
101 -28.410722 4 C s 72 28.118965 3 C s
43 19.502909 2 C s 130 -19.234359 5 C s
45 17.545592 2 C py 132 -17.504478 5 C py
159 10.446453 6 C s 188 -10.378736 7 C s
Vector 69 Occ=0.000000D+00 E= 2.857319D-01
MO Center= -1.5D-02, 2.0D-01, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 16.120348 3 C px 102 15.636181 4 C px
72 14.732693 3 C s 101 -13.961892 4 C s
132 -9.552395 5 C py 45 9.176629 2 C py
130 -7.750635 5 C s 188 -7.642422 7 C s
159 7.370771 6 C s 43 7.144172 2 C s
Vector 70 Occ=0.000000D+00 E= 2.973195D-01
MO Center= 9.6D-03, -5.5D-01, 7.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.507864 3 C s 101 41.546144 4 C s
159 -33.019435 6 C s 188 -32.989507 7 C s
45 -25.423216 2 C py 132 -25.288783 5 C py
43 -12.390754 2 C s 130 -12.376616 5 C s
189 11.048914 7 C px 160 -10.973961 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981373D-01
MO Center= -6.1D-03, 5.5D-01, 8.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.497625 2 C s 130 -41.517567 5 C s
159 -29.947147 6 C s 188 29.951165 7 C s
189 22.777744 7 C px 160 22.291591 6 C px
74 19.052563 3 C py 103 -18.820178 4 C py
161 15.891561 6 C py 190 -15.268487 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071662D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.144379 6 C px 189 -40.148367 7 C px
72 37.010932 3 C s 101 -37.013419 4 C s
73 35.291391 3 C px 102 35.460189 4 C px
159 35.228120 6 C s 188 -35.239599 7 C s
45 32.234770 2 C py 132 -32.226732 5 C py
Vector 73 Occ=0.000000D+00 E= 3.291425D-01
MO Center= 4.9D-03, 1.6D-01, 6.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.302285 6 C s 188 22.183210 7 C s
43 -15.952555 2 C s 130 -15.841407 5 C s
132 12.942230 5 C py 45 12.745096 2 C py
72 -9.710129 3 C s 101 -9.728609 4 C s
44 -8.426780 2 C px 73 8.184894 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452776D-01
MO Center= 1.6D-02, -1.1D+00, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.214338 5 C s 43 21.862212 2 C s
188 21.440102 7 C s 159 -21.274696 6 C s
189 16.926385 7 C px 160 16.519927 6 C px
161 13.892079 6 C py 190 -13.386702 7 C py
74 -7.983049 3 C py 103 7.964238 4 C py
Vector 75 Occ=0.000000D+00 E= 3.547250D-01
MO Center= 6.5D-02, -2.7D-01, 3.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.974756 5 C s 188 -29.914602 7 C s
160 -21.784973 6 C px 189 -21.850938 7 C px
159 14.954625 6 C s 132 -11.564976 5 C py
45 10.103712 2 C py 101 -7.939818 4 C s
131 -7.144005 5 C px 276 -6.694411 13 H s
Vector 76 Occ=0.000000D+00 E= 3.548487D-01
MO Center= -5.3D-02, 3.4D-01, 2.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.697855 2 C s 130 59.415622 5 C s
159 -36.736322 6 C s 188 -25.924788 7 C s
72 -22.105552 3 C s 101 -20.669464 4 C s
44 14.440729 2 C px 131 -12.346380 5 C px
14 -9.946069 1 O s 74 9.465749 3 C py
Vector 77 Occ=0.000000D+00 E= 3.592435D-01
MO Center= -7.8D-03, 3.7D-02, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.211777 3 C px 102 12.182742 4 C px
101 -11.870229 4 C s 72 11.712162 3 C s
43 10.472814 2 C s 130 -9.955130 5 C s
14 -9.881269 1 O s 217 9.811435 8 O s
132 -8.681483 5 C py 45 8.539417 2 C py
Vector 78 Occ=0.000000D+00 E= 3.636784D-01
MO Center= -8.6D-04, 5.8D-02, -1.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.761455 1 O s 217 5.755276 8 O s
72 4.974101 3 C s 101 4.976491 4 C s
44 4.857233 2 C px 131 -4.795345 5 C px
73 -4.304562 3 C px 102 4.278242 4 C px
43 -3.072334 2 C s 130 -3.025829 5 C s
Vector 79 Occ=0.000000D+00 E= 3.919035D-01
MO Center= 1.3D-02, -8.3D-01, 8.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.315941 6 C s 188 31.300288 7 C s
72 -18.182570 3 C s 101 -18.153882 4 C s
43 -17.217419 2 C s 130 -17.177087 5 C s
132 16.959477 5 C py 45 16.795603 2 C py
161 10.505671 6 C py 190 10.520284 7 C py
Vector 80 Occ=0.000000D+00 E= 4.214010D-01
MO Center= 2.4D-02, -2.8D-02, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.601085 2 C s 130 -44.500206 5 C s
159 -23.204415 6 C s 188 22.825562 7 C s
72 21.098606 3 C s 101 -20.805143 4 C s
189 19.374815 7 C px 160 18.991455 6 C px
102 18.439868 4 C px 73 17.989246 3 C px
Vector 81 Occ=0.000000D+00 E= 4.283212D-01
MO Center= -1.7D-02, -4.0D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.621773 4 C s 72 15.137942 3 C s
188 -13.621104 7 C s 159 -13.082300 6 C s
132 -10.889103 5 C py 45 -10.754741 2 C py
14 7.847408 1 O s 44 7.834974 2 C px
217 7.655315 8 O s 131 -7.379165 5 C px
Vector 82 Occ=0.000000D+00 E= 4.473941D-01
MO Center= -1.2D-02, 7.1D-01, -2.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.776822 6 C s 188 21.845064 7 C s
72 -17.425829 3 C s 101 -17.490470 4 C s
132 11.465149 5 C py 45 11.331475 2 C py
68 6.229203 3 C s 97 6.243818 4 C s
44 -5.450000 2 C px 73 5.406771 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754471D-01
MO Center= -8.9D-03, 5.6D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.391788 3 C s 97 -8.383821 4 C s
101 7.694113 4 C s 72 -7.635966 3 C s
74 -7.564804 3 C py 103 7.493110 4 C py
159 -7.199226 6 C s 188 7.197783 7 C s
189 6.924456 7 C px 160 6.713987 6 C px
Vector 84 Occ=0.000000D+00 E= 4.810198D-01
MO Center= -5.1D-03, 4.8D-02, -3.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.735415 3 C s 101 29.766494 4 C s
43 -15.358969 2 C s 130 -15.208102 5 C s
45 -14.047733 2 C py 188 -14.043059 7 C s
132 -13.948698 5 C py 159 -13.943987 6 C s
102 6.193187 4 C px 73 -6.096048 3 C px
Vector 85 Occ=0.000000D+00 E= 4.887914D-01
MO Center= 4.6D-03, 1.8D-01, 5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.188760 4 C s 72 1.958932 3 C s
133 -1.461875 5 C pz 46 -1.397416 2 C pz
45 -1.041068 2 C py 188 -0.990547 7 C s
132 -0.959079 5 C py 159 -0.939582 6 C s
43 -0.741320 2 C s 75 0.730698 3 C pz
Vector 86 Occ=0.000000D+00 E= 4.931441D-01
MO Center= -1.1D-02, 3.8D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.351640 2 C s 130 5.181745 5 C s
39 4.481855 2 C s 126 4.477250 5 C s
14 -4.242533 1 O s 217 -4.197819 8 O s
235 3.578940 9 H s 285 3.559239 14 H s
72 2.974935 3 C s 101 2.895587 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049207D-01
MO Center= 3.7D-03, -5.3D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.244584 6 C s 188 -11.247023 7 C s
155 -8.699516 6 C s 184 8.702161 7 C s
43 -8.326520 2 C s 130 8.279902 5 C s
161 -6.465061 6 C py 190 6.328674 7 C py
68 5.390162 3 C s 97 -5.388343 4 C s
center of mass
--------------
x = 0.00004245 y = -0.02503478 z = -0.00268554
moments of inertia (a.u.)
------------------
334.968759633304 -11.718436992530 138.643527216924
-11.718436992530 1217.344167862542 5.707891543741
138.643527216924 5.707891543741 1520.173093543858
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.018769 0.003861 0.003861 -0.026492
1 0 1 0 1.017529 0.442373 0.442373 0.132782
1 0 0 1 -0.042049 0.087544 0.087544 -0.217137
2 2 0 0 -33.314548 -339.574366 -339.574366 645.834184
2 1 1 0 -0.070349 -3.010727 -3.010727 5.951104
2 1 0 1 -0.512049 37.027862 37.027862 -74.567773
2 0 2 0 -29.509427 -111.854684 -111.854684 194.199941
2 0 1 1 -0.150851 1.607266 1.607266 -3.365382
2 0 0 2 -37.454971 -23.054037 -23.054037 8.653102
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.192286 -0.213958 0.610238 -0.000097 -0.000073 0.000311
2 C -2.618532 -0.052655 0.297276 0.000402 -0.000130 -0.000235
3 C -1.342608 2.234842 0.116943 -0.000269 -0.000031 0.000069
4 C 1.272763 2.270898 -0.184825 0.000290 0.000010 0.000038
5 C 2.617750 0.019442 -0.308231 -0.000453 -0.000180 -0.000205
6 C 1.334495 -2.271194 -0.132430 0.000105 0.000110 -0.000058
7 C -1.267190 -2.307104 0.169095 -0.000099 0.000056 0.000011
8 O 5.198732 -0.070815 -0.588255 0.000172 -0.000062 0.000360
9 H -5.910898 1.453907 0.629730 -0.000012 0.000024 -0.000101
10 H -2.372101 4.001148 0.214266 0.000103 0.000032 -0.000019
11 H 2.249026 4.064790 -0.318455 -0.000110 0.000017 0.000002
12 H 2.395499 -4.012688 -0.233389 -0.000049 0.000101 -0.000027
13 H -2.275456 -4.077055 0.308261 0.000038 0.000107 -0.000018
14 H 5.855789 1.615490 -0.740386 -0.000022 0.000019 -0.000127
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.16 | 285.43 |
----------------------------------------
| WALL | 0.17 | 285.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -382.82228960 -6.1D-06 0.00024 0.00007 0.00772 0.03102 7070.7
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 1.37466 0.00014
2 Stretch 1 9 0.96109 0.00003
3 Stretch 2 3 1.38934 -0.00007
4 Stretch 2 7 1.39256 -0.00022
5 Stretch 3 4 1.39331 0.00001
6 Stretch 3 10 1.08309 -0.00002
7 Stretch 4 5 1.38936 -0.00007
8 Stretch 4 11 1.08307 -0.00004
9 Stretch 5 6 1.39252 -0.00024
10 Stretch 5 8 1.37464 0.00013
11 Stretch 6 7 1.38610 -0.00007
12 Stretch 6 12 1.08045 -0.00011
13 Stretch 7 13 1.08044 -0.00011
14 Stretch 8 14 0.96108 0.00002
15 Bend 1 2 3 122.94738 0.00000
16 Bend 1 2 7 117.48058 -0.00004
17 Bend 2 1 9 109.65090 -0.00001
18 Bend 2 3 4 120.16770 -0.00007
19 Bend 2 3 10 120.27703 0.00009
20 Bend 2 7 6 120.25927 0.00003
21 Bend 2 7 13 119.06164 -0.00002
22 Bend 3 2 7 119.57164 0.00004
23 Bend 3 4 5 120.16536 -0.00007
24 Bend 3 4 11 119.55708 -0.00002
25 Bend 4 3 10 119.55511 -0.00002
26 Bend 4 5 6 119.57129 0.00005
27 Bend 4 5 8 122.94564 -0.00000
28 Bend 5 4 11 120.27744 0.00009
29 Bend 5 6 7 120.26450 0.00003
30 Bend 5 6 12 119.06166 -0.00002
31 Bend 5 8 14 109.64685 -0.00002
32 Bend 6 5 8 117.48235 -0.00004
33 Bend 6 7 13 120.67909 -0.00000
34 Bend 7 6 12 120.67383 -0.00001
35 Torsion 1 2 3 4 179.63030 -0.00006
36 Torsion 1 2 3 10 -0.22443 -0.00003
37 Torsion 1 2 7 6 -179.67648 0.00005
38 Torsion 1 2 7 13 0.31250 0.00004
39 Torsion 2 3 4 5 0.03344 0.00000
40 Torsion 2 3 4 11 -179.84059 0.00003
41 Torsion 2 7 6 5 0.03392 0.00001
42 Torsion 2 7 6 12 179.99875 -0.00002
43 Torsion 3 2 1 9 1.60796 0.00006
44 Torsion 3 2 7 6 0.10130 0.00002
45 Torsion 3 2 7 13 -179.90971 -0.00000
46 Torsion 3 4 5 6 0.10161 0.00002
47 Torsion 3 4 5 8 -179.58190 0.00007
48 Torsion 4 3 2 7 -0.13478 -0.00002
49 Torsion 4 5 6 7 -0.13531 -0.00002
50 Torsion 4 5 6 12 179.89929 -0.00000
51 Torsion 4 5 8 14 -2.11111 -0.00008
52 Torsion 5 4 3 10 179.88922 -0.00002
53 Torsion 5 6 7 13 -179.95489 0.00002
54 Torsion 6 5 4 11 179.97473 -0.00000
55 Torsion 6 5 8 14 178.19918 -0.00003
56 Torsion 7 2 1 9 -178.62235 0.00003
57 Torsion 7 2 3 10 -179.98950 0.00000
58 Torsion 7 6 5 8 179.56531 -0.00007
59 Torsion 8 5 4 11 0.29123 0.00004
60 Torsion 8 5 6 12 -0.40009 -0.00005
61 Torsion 10 3 4 11 0.01518 0.00000
62 Torsion 12 6 7 13 0.00995 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42735E-07
Largest S eigenvalue : 5.76411E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 7060.9
Time prior to 1st pass: 7060.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222892100 -7.28D+02 7.83D-05 1.57D-05 7156.1
d= 0,ls=0.0,diis 2 -382.8222907893 -1.58D-06 8.25D-06 5.81D-06 7251.3
d= 0,ls=0.0,diis 3 -382.8222908795 -9.02D-08 4.25D-06 4.76D-06 7346.6
Total DFT energy = -382.822290879515
One electron energy = -1203.240766736456
Coulomb energy = 527.563759696406
Exchange-Corr. energy = -52.048994808309
Nuclear repulsion energy = 344.903710968844
Numeric. integr. density = 58.000004306242
Total iterative time = 285.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017921D+01
MO Center= 1.5D-02, -1.2D+00, 1.0D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.398875 6 C s 175 -0.400475 7 C s
147 0.319435 6 C s 176 -0.320717 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065643D+00
MO Center= 4.0D-03, 7.2D-02, -1.8D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358612 1 O s 209 0.359336 8 O s
10 0.239959 1 O s 213 0.240471 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064601D+00
MO Center= -6.2D-03, 7.2D-02, -6.4D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360628 1 O s 209 -0.359905 8 O s
10 0.255029 1 O s 213 -0.254542 8 O s
Vector 11 Occ=2.000000D+00 E=-8.595200D-01
MO Center= -8.7D-04, 2.9D-02, -4.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209849 3 C s 93 0.209849 4 C s
151 0.205266 6 C s 180 0.205258 7 C s
35 0.185782 2 C s 122 0.185783 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620897D-01
MO Center= -9.4D-04, 3.1D-02, -4.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251030 3 C s 93 0.251025 4 C s
151 -0.249824 6 C s 180 -0.249821 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427941D-01
MO Center= -1.6D-04, -1.5D-02, -3.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280915 2 C s 122 -0.280914 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400877D-01
MO Center= -4.6D-03, 2.7D-01, -6.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217290 3 C s 93 -0.217295 4 C s
151 0.167481 6 C s 180 -0.167472 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256473D-01
MO Center= 2.1D-03, -1.5D-01, -6.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208987 2 C s 122 0.208987 5 C s
7 0.151596 1 O px
Vector 16 Occ=2.000000D+00 E=-5.607036D-01
MO Center= -4.5D-03, 2.8D-01, -6.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166535 6 C s 188 0.166572 7 C s
Vector 17 Occ=2.000000D+00 E=-5.428903D-01
MO Center= 4.1D-03, -2.9D-01, 8.4D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187981 1 O px 210 0.184047 8 O px
151 0.174741 6 C s 180 -0.174741 7 C s
43 -0.163840 2 C s 130 0.163698 5 C s
73 -0.151374 3 C px 102 -0.151961 4 C px
Vector 18 Occ=2.000000D+00 E=-5.022824D-01
MO Center= -3.7D-03, 2.3D-01, -4.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176195 3 C px 94 -0.176892 4 C px
72 0.157672 3 C s 101 0.157710 4 C s
Vector 19 Occ=2.000000D+00 E=-4.585176D-01
MO Center= -7.6D-03, 4.8D-01, -9.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164504 2 C s 122 -0.164525 5 C s
Vector 20 Occ=2.000000D+00 E=-4.368276D-01
MO Center= -4.4D-03, 2.7D-01, -7.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150503 7 C py
Vector 21 Occ=2.000000D+00 E=-4.250671D-01
MO Center= 4.8D-03, -2.6D-02, -7.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.179006 8 O pz 9 0.176436 1 O pz
38 0.158334 2 C pz 125 0.157441 5 C pz
216 0.153223 8 O pz 13 0.151361 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.174579D-01
MO Center= 8.9D-03, -9.5D-01, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.252842 6 C px 181 -0.249151 7 C px
148 0.179002 6 C px 177 -0.176705 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142475D-01
MO Center= 6.1D-03, -3.7D-01, 1.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190911 1 O py 211 -0.187380 8 O py
10 -0.168056 1 O s 213 0.168259 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979307D-01
MO Center= 6.3D-04, -3.1D-02, -2.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.246986 1 O pz 212 -0.248130 8 O pz
216 -0.217988 8 O pz 13 0.216784 1 O pz
5 0.168958 1 O pz 208 -0.169748 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737390D-01
MO Center= -3.2D-03, 2.2D-01, -1.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271762 6 C s 188 0.271978 7 C s
8 0.194547 1 O py 72 -0.193493 3 C s
101 -0.193684 4 C s 211 0.190780 8 O py
65 0.165844 3 C px 94 -0.166016 4 C px
45 0.157281 2 C py 132 0.157397 5 C py
Vector 26 Occ=2.000000D+00 E=-3.509708D-01
MO Center= 1.5D-03, -1.1D-01, -2.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170579 2 C py 124 -0.170004 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193800D-01
MO Center= -2.8D-04, 4.1D-02, -1.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235434 1 O pz 212 0.235731 8 O pz
13 0.214511 1 O pz 216 0.214791 8 O pz
5 0.161272 1 O pz 208 0.161476 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660025D-01
MO Center= 8.1D-04, -8.8D-02, -3.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207437 6 C pz 183 -0.207413 7 C pz
67 0.193871 3 C pz 96 0.193899 4 C pz
158 -0.169756 6 C pz 187 -0.169707 7 C pz
71 0.161772 3 C pz 100 0.161873 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.153145D-01
MO Center= -5.3D-04, 2.0D-02, -1.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194784 2 C pz 125 0.194920 5 C pz
9 0.185819 1 O pz 212 -0.185825 8 O pz
13 0.182657 1 O pz 42 -0.181808 2 C pz
129 0.182646 5 C pz 216 -0.182538 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.449752D-02
MO Center= -1.3D-03, 3.5D-02, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.552477 3 C pz 104 -0.544303 4 C pz
162 0.384626 6 C pz 191 -0.379704 7 C pz
71 0.301671 3 C pz 100 -0.301748 4 C pz
158 0.294246 6 C pz 187 -0.292965 7 C pz
154 0.203128 6 C pz 183 -0.203135 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570030D-02
MO Center= -3.7D-02, 2.2D+00, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.631437 2 C s 130 3.629290 5 C s
246 -1.724962 10 H s 256 -1.724367 11 H s
103 1.246037 4 C py 74 1.235995 3 C py
72 -0.889344 3 C s 101 -0.891588 4 C s
131 -0.678585 5 C px 44 0.667749 2 C px
Vector 32 Occ=0.000000D+00 E=-1.001094D-02
MO Center= -2.5D-02, 1.5D+00, -4.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.924458 2 C s 130 -1.924913 5 C s
159 -1.430796 6 C s 188 1.430767 7 C s
246 -1.327770 10 H s 256 1.327815 11 H s
74 1.067813 3 C py 103 -1.068829 4 C py
236 -1.017553 9 H s 286 1.017765 14 H s
Vector 33 Occ=0.000000D+00 E= 5.507195D-03
MO Center= 8.7D-04, 3.9D-02, 1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.599002 5 C pz 46 0.566732 2 C pz
42 0.438055 2 C pz 129 0.439417 5 C pz
130 0.398606 5 C s 104 -0.374652 4 C pz
43 0.366107 2 C s 75 -0.356502 3 C pz
188 -0.337120 7 C s 159 -0.331162 6 C s
Vector 34 Occ=0.000000D+00 E= 1.202672D-02
MO Center= 4.2D-02, -2.8D+00, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.879633 2 C s 130 3.878384 5 C s
266 -3.162311 12 H s 276 -3.162415 13 H s
72 -2.885539 3 C s 101 -2.887105 4 C s
190 -1.936664 7 C py 161 -1.888159 6 C py
160 1.778229 6 C px 189 -1.720647 7 C px
Vector 35 Occ=0.000000D+00 E= 1.668256D-02
MO Center= -3.2D-02, 2.0D+00, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.133112 6 C s 188 5.133553 7 C s
72 -4.152504 3 C s 101 -4.152827 4 C s
43 -2.945726 2 C s 130 -2.946927 5 C s
132 2.948258 5 C py 45 2.892658 2 C py
246 2.666142 10 H s 256 2.666016 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796447D-02
MO Center= 1.6D-02, -1.2D+00, 2.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.632201 6 C px 189 5.544883 7 C px
266 -5.371222 12 H s 276 5.371309 13 H s
246 -4.782887 10 H s 256 4.782877 11 H s
45 -4.236934 2 C py 132 4.251545 5 C py
73 -3.806612 3 C px 102 -3.715685 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217829D-02
MO Center= -1.8D-03, 1.3D-01, 7.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.555202 2 C s 130 15.549773 5 C s
159 -14.046404 6 C s 188 -14.043921 7 C s
44 6.844612 2 C px 131 -6.728795 5 C px
132 -4.003532 5 C py 45 -3.816310 2 C py
161 -3.426078 6 C py 190 -3.422474 7 C py
Vector 38 Occ=0.000000D+00 E= 5.825897D-02
MO Center= -9.3D-03, 6.4D-01, -5.9D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.825954 10 H s 256 -5.827073 11 H s
72 -4.792655 3 C s 101 4.789079 4 C s
74 -4.469496 3 C py 103 4.425860 4 C py
266 -3.428283 12 H s 276 3.427592 13 H s
43 -3.172739 2 C s 130 3.186165 5 C s
Vector 39 Occ=0.000000D+00 E= 6.520874D-02
MO Center= -1.3D-02, 6.6D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.772196 5 C s 43 0.766711 2 C s
159 -0.553006 6 C s 188 -0.530735 7 C s
104 -0.408040 4 C pz 75 -0.392434 3 C pz
131 -0.263140 5 C px 46 -0.252301 2 C pz
71 0.241102 3 C pz 100 0.240336 4 C pz
Vector 40 Occ=0.000000D+00 E= 8.452600D-02
MO Center= -1.8D-02, 1.1D+00, -1.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.864649 3 C s 101 -6.829055 4 C s
130 6.734037 5 C s 43 6.686241 2 C s
45 5.050529 2 C py 159 5.065901 6 C s
188 5.049040 7 C s 132 5.004404 5 C py
103 2.902662 4 C py 74 2.844566 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477249D-02
MO Center= 5.4D-04, 4.0D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.473749 3 C pz 104 -1.423713 4 C pz
101 0.916359 4 C s 43 -0.859280 2 C s
191 0.733970 7 C pz 162 -0.725861 6 C pz
188 -0.704531 7 C s 45 -0.596322 2 C py
72 0.558249 3 C s 159 -0.559289 6 C s
Vector 42 Occ=0.000000D+00 E= 8.705616D-02
MO Center= 3.9D-03, -5.9D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.720437 3 C pz 162 -0.700969 6 C pz
104 0.697291 4 C pz 191 -0.680159 7 C pz
72 -0.452254 3 C s 43 0.415270 2 C s
188 0.385867 7 C s 130 0.380261 5 C s
101 -0.369202 4 C s 132 0.335113 5 C py
Vector 43 Occ=0.000000D+00 E= 9.030348D-02
MO Center= -2.5D-02, 1.3D+00, -6.1D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.291302 6 C s 188 -8.302193 7 C s
73 7.167179 3 C px 102 7.189674 4 C px
189 -6.689971 7 C px 160 -6.545849 6 C px
72 6.477592 3 C s 101 -6.485479 4 C s
161 -4.938908 6 C py 190 4.752585 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048222D-01
MO Center= 1.5D-02, -1.0D+00, 1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.712747 2 C s 130 19.706279 5 C s
72 -11.748464 3 C s 101 -11.754096 4 C s
159 -7.263608 6 C s 188 -7.262130 7 C s
131 -6.711370 5 C px 44 6.665199 2 C px
190 -5.128075 7 C py 161 -5.087286 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105655D-01
MO Center= -3.4D-02, 2.2D+00, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.167291 2 C s 130 26.166288 5 C s
159 -19.743849 6 C s 188 -19.745229 7 C s
44 7.871586 2 C px 131 -7.648171 5 C px
132 -7.547822 5 C py 45 -7.332085 2 C py
246 -6.670775 10 H s 256 -6.670526 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153637D-01
MO Center= -1.1D-02, 4.3D-01, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.261565 4 C px 73 18.170004 3 C px
72 17.541777 3 C s 101 -17.544945 4 C s
43 11.777685 2 C s 130 -11.785671 5 C s
132 -9.835431 5 C py 45 9.778002 2 C py
189 -7.617106 7 C px 160 -7.575791 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214792D-01
MO Center= 3.5D-02, -2.4D+00, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.004572 6 C s 188 6.998587 7 C s
266 -5.690958 12 H s 276 -5.691369 13 H s
160 5.196529 6 C px 189 -5.109776 7 C px
43 -4.813090 2 C s 130 -4.807451 5 C s
103 -3.287987 4 C py 74 -3.263490 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302358D-01
MO Center= 1.6D-03, -7.1D-02, 2.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.219648 2 C pz 133 3.224356 5 C pz
104 -1.558079 4 C pz 162 -1.564661 6 C pz
191 -1.564697 7 C pz 75 -1.530929 3 C pz
44 0.382333 2 C px 72 0.381864 3 C s
131 0.363210 5 C px 130 -0.351961 5 C s
Vector 49 Occ=0.000000D+00 E= 1.360305D-01
MO Center= 2.4D-03, -1.8D-01, -2.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.864994 3 C pz 104 -2.802034 4 C pz
191 -1.920790 7 C pz 162 1.873880 6 C pz
46 -0.760684 2 C pz 133 0.763347 5 C pz
102 -0.644137 4 C px 160 0.444278 6 C px
71 -0.386329 3 C pz 100 0.385335 4 C pz
Vector 50 Occ=0.000000D+00 E= 1.374437D-01
MO Center= 2.0D-03, -1.0D-01, 5.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.325650 5 C py 45 2.299462 2 C py
43 -2.003738 2 C s 130 -2.001572 5 C s
72 1.874380 3 C s 101 1.871555 4 C s
73 1.669127 3 C px 102 -1.616634 4 C px
103 -1.612945 4 C py 74 -1.569934 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393951D-01
MO Center= -1.4D-02, 8.1D-01, -2.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.638666 3 C s 101 25.640658 4 C s
43 -21.412515 2 C s 130 -21.408362 5 C s
45 -10.830610 2 C py 132 -10.873071 5 C py
159 -8.473947 6 C s 188 -8.476390 7 C s
102 7.309199 4 C px 73 -7.182732 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413927D-01
MO Center= -4.9D-03, 2.8D-01, -7.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.478765 6 C px 189 -14.333434 7 C px
45 13.351563 2 C py 132 -13.333143 5 C py
73 11.553188 3 C px 102 11.289072 4 C px
159 11.086900 6 C s 188 -11.080255 7 C s
246 8.904517 10 H s 256 -8.903986 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461835D-01
MO Center= -4.5D-04, -5.3D-02, -7.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.210447 2 C pz 133 -5.173268 5 C pz
162 4.440999 6 C pz 191 -4.327960 7 C pz
75 -4.235254 3 C pz 104 4.188505 4 C pz
189 -0.998033 7 C px 131 -0.772119 5 C px
102 0.690429 4 C px 188 -0.517512 7 C s
Vector 54 Occ=0.000000D+00 E= 1.550100D-01
MO Center= 2.7D-02, -1.7D+00, 3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.357410 3 C s 101 -17.363218 4 C s
160 -15.935115 6 C px 189 -15.842078 7 C px
102 15.479597 4 C px 73 15.257440 3 C px
159 11.822719 6 C s 188 -11.816603 7 C s
132 -10.939293 5 C py 45 10.870060 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603724D-01
MO Center= -4.8D-03, 4.0D-01, 5.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.223150 2 C s 130 -24.226565 5 C s
159 -17.577000 6 C s 188 17.574542 7 C s
189 11.139659 7 C px 160 10.885704 6 C px
72 9.271191 3 C s 101 -9.265408 4 C s
161 9.042898 6 C py 190 -8.739234 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774478D-01
MO Center= 6.1D-03, -4.4D-01, -1.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.240165 3 C s 101 36.237575 4 C s
159 -30.922936 6 C s 188 -30.923554 7 C s
45 -21.136398 2 C py 132 -20.943473 5 C py
189 12.293658 7 C px 160 -12.177857 6 C px
74 -8.398131 3 C py 103 -8.234616 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899509D-01
MO Center= 6.9D-04, -2.1D-01, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.974853 6 C pz 191 -4.824929 7 C pz
104 4.714812 4 C pz 133 -4.499529 5 C pz
46 4.454030 2 C pz 75 -4.445615 3 C pz
43 -2.164938 2 C s 130 1.959436 5 C s
73 -1.593931 3 C px 72 -1.349564 3 C s
Vector 58 Occ=0.000000D+00 E= 1.945355D-01
MO Center= -1.3D-02, 8.1D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.432239 3 C s 101 48.492135 4 C s
159 -41.480589 6 C s 188 -41.506920 7 C s
132 -29.547638 5 C py 45 -29.371819 2 C py
102 15.960855 4 C px 73 -15.860851 3 C px
161 -8.960312 6 C py 190 -8.777228 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958826D-01
MO Center= 5.5D-03, -2.8D-01, 9.9D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.775256 2 C s 130 -52.780168 5 C s
72 31.945287 3 C s 101 -31.904055 4 C s
102 30.940190 4 C px 73 30.551669 3 C px
159 -19.867674 6 C s 188 19.836849 7 C s
189 15.059976 7 C px 160 14.717832 6 C px
Vector 60 Occ=0.000000D+00 E= 2.082609D-01
MO Center= -4.8D-03, 4.6D-02, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.299979 2 C s 130 69.322781 5 C s
159 -32.846993 6 C s 188 -32.825689 7 C s
72 -31.390068 3 C s 101 -31.343938 4 C s
44 18.627421 2 C px 131 -18.588098 5 C px
103 11.394667 4 C py 74 11.290927 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126672D-01
MO Center= 9.0D-03, -6.1D-01, 4.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.777357 6 C s 188 -43.792583 7 C s
189 -37.522961 7 C px 160 -37.181671 6 C px
45 27.034511 2 C py 132 -27.120837 5 C py
43 -23.852177 2 C s 130 23.864391 5 C s
72 22.000807 3 C s 101 -21.997242 4 C s
Vector 62 Occ=0.000000D+00 E= 2.226693D-01
MO Center= -7.8D-03, 5.1D-01, 6.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.233551 4 C s 72 25.025765 3 C s
189 -22.665807 7 C px 160 -22.391453 6 C px
159 21.192003 6 C s 188 -20.856199 7 C s
102 18.111719 4 C px 73 17.843889 3 C px
45 16.510467 2 C py 132 -16.126760 5 C py
Vector 63 Occ=0.000000D+00 E= 2.264744D-01
MO Center= 3.4D-02, -4.8D-02, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.724696 7 C s 159 11.964518 6 C s
130 -6.907631 5 C s 43 -6.468385 2 C s
132 5.828955 5 C py 45 5.298630 2 C py
72 -4.952086 3 C s 101 -4.403524 4 C s
160 2.684005 6 C px 133 -2.636485 5 C pz
Vector 64 Occ=0.000000D+00 E= 2.319133D-01
MO Center= -2.5D-02, 3.5D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 62.222732 6 C s 188 62.198295 7 C s
43 -48.330073 2 C s 130 -48.231976 5 C s
132 24.049192 5 C py 45 23.674147 2 C py
44 -13.438044 2 C px 131 12.849156 5 C px
161 12.151852 6 C py 190 11.912589 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559525D-01
MO Center= -1.1D-02, 9.3D-01, 1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.022825 3 C s 101 -44.044647 4 C s
102 37.454938 4 C px 73 36.921510 3 C px
189 -23.278317 7 C px 159 23.017949 6 C s
188 -22.991973 7 C s 160 -22.855272 6 C px
45 21.843462 2 C py 132 -21.696510 5 C py
Vector 66 Occ=0.000000D+00 E= 2.630942D-01
MO Center= 3.7D-03, -1.6D-01, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.167259 6 C s 188 29.202933 7 C s
43 -16.923443 2 C s 130 -16.913031 5 C s
72 -16.743678 3 C s 101 -16.690164 4 C s
132 15.363451 5 C py 45 15.272263 2 C py
189 -7.212401 7 C px 160 7.056975 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741659D-01
MO Center= 7.1D-03, -5.6D-01, -2.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.147963 3 C s 101 11.152270 4 C s
159 -10.649067 6 C s 188 -10.640257 7 C s
160 -8.809839 6 C px 189 8.679283 7 C px
73 -7.043535 3 C px 102 6.949542 4 C px
45 -6.892546 2 C py 132 -6.845679 5 C py
Vector 68 Occ=0.000000D+00 E= 2.838430D-01
MO Center= -1.1D-02, 1.0D+00, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 32.159672 4 C px 73 31.789187 3 C px
101 -28.713923 4 C s 72 28.446218 3 C s
43 19.585443 2 C s 130 -19.344532 5 C s
45 17.748380 2 C py 132 -17.715523 5 C py
159 10.682953 6 C s 188 -10.616226 7 C s
Vector 69 Occ=0.000000D+00 E= 2.856839D-01
MO Center= -1.3D-02, 1.8D-01, -5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 15.534500 3 C px 102 15.034212 4 C px
72 14.166816 3 C s 101 -13.463514 4 C s
132 -9.155508 5 C py 45 8.812237 2 C py
130 -7.549458 5 C s 188 -7.258874 7 C s
43 6.991218 2 C s 159 7.015804 6 C s
Vector 70 Occ=0.000000D+00 E= 2.972835D-01
MO Center= 8.2D-03, -5.5D-01, 7.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.519543 3 C s 101 41.498991 4 C s
159 -33.015172 6 C s 188 -32.922290 7 C s
45 -25.405383 2 C py 132 -25.276717 5 C py
130 -12.451817 5 C s 43 -12.350915 2 C s
189 11.057384 7 C px 160 -10.944191 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981316D-01
MO Center= -5.1D-03, 5.5D-01, 6.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.531961 2 C s 130 -41.514384 5 C s
159 -29.953267 6 C s 188 30.040562 7 C s
189 22.807155 7 C px 160 22.350725 6 C px
74 19.053137 3 C py 103 -18.804445 4 C py
161 15.910738 6 C py 190 -15.282626 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071706D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.103568 6 C px 189 -40.112506 7 C px
72 37.028689 3 C s 101 -37.048326 4 C s
73 35.301507 3 C px 102 35.467575 4 C px
159 35.209301 6 C s 188 -35.200345 7 C s
45 32.224389 2 C py 132 -32.203826 5 C py
Vector 73 Occ=0.000000D+00 E= 3.291693D-01
MO Center= 3.8D-03, 1.7D-01, 5.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.298833 6 C s 188 22.196569 7 C s
43 -15.999508 2 C s 130 -15.905428 5 C s
132 12.936568 5 C py 45 12.729921 2 C py
72 -9.675061 3 C s 101 -9.691964 4 C s
44 -8.439152 2 C px 73 8.184950 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452614D-01
MO Center= 1.6D-02, -1.1D+00, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.186464 5 C s 43 21.878903 2 C s
188 21.450161 7 C s 159 -21.302903 6 C s
189 16.948223 7 C px 160 16.542056 6 C px
161 13.872415 6 C py 190 -13.371762 7 C py
74 -7.990419 3 C py 103 7.978591 4 C py
Vector 75 Occ=0.000000D+00 E= 3.547294D-01
MO Center= 5.2D-02, -2.9D-01, 4.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.993348 5 C s 188 -28.590839 7 C s
160 -22.005537 6 C px 189 -22.055735 7 C px
159 16.691645 6 C s 132 -11.531402 5 C py
45 10.343023 2 C py 43 -9.430396 2 C s
101 -6.910863 4 C s 276 -6.612681 13 H s
Vector 76 Occ=0.000000D+00 E= 3.548652D-01
MO Center= -4.2D-02, 3.5D-01, 1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.320097 2 C s 130 61.155793 5 C s
159 -35.974263 6 C s 188 -27.373438 7 C s
72 -22.182411 3 C s 101 -21.032468 4 C s
44 14.367420 2 C px 131 -12.681486 5 C px
14 -9.869510 1 O s 161 -9.606576 6 C py
Vector 77 Occ=0.000000D+00 E= 3.592374D-01
MO Center= -5.5D-03, 3.8D-02, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.217881 3 C px 102 12.187847 4 C px
101 -11.869536 4 C s 72 11.734990 3 C s
43 10.486520 2 C s 130 -10.042199 5 C s
14 -9.880147 1 O s 217 9.824710 8 O s
132 -8.670570 5 C py 45 8.532448 2 C py
Vector 78 Occ=0.000000D+00 E= 3.636998D-01
MO Center= -2.4D-03, 5.9D-02, -7.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.764327 1 O s 217 5.752637 8 O s
72 4.978325 3 C s 101 4.987838 4 C s
44 4.866109 2 C px 131 -4.797144 5 C px
73 -4.315073 3 C px 102 4.281096 4 C px
43 -3.046531 2 C s 130 -3.015685 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918861D-01
MO Center= 1.3D-02, -8.3D-01, 8.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.321077 6 C s 188 31.303172 7 C s
72 -18.161181 3 C s 101 -18.136748 4 C s
43 -17.238917 2 C s 130 -17.200005 5 C s
132 16.955574 5 C py 45 16.787009 2 C py
161 10.512113 6 C py 190 10.520047 7 C py
Vector 80 Occ=0.000000D+00 E= 4.214946D-01
MO Center= 2.0D-02, -2.8D-02, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.639631 2 C s 130 -44.554099 5 C s
159 -23.174543 6 C s 188 22.854882 7 C s
72 21.126684 3 C s 101 -20.880056 4 C s
189 19.369093 7 C px 160 18.988644 6 C px
102 18.472147 4 C px 73 18.039191 3 C px
Vector 81 Occ=0.000000D+00 E= 4.283780D-01
MO Center= -1.3D-02, -4.0D-01, 9.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.600658 4 C s 72 15.192608 3 C s
188 -13.583208 7 C s 159 -13.132211 6 C s
132 -10.904026 5 C py 45 -10.756487 2 C py
14 7.835748 1 O s 44 7.823855 2 C px
217 7.674024 8 O s 131 -7.387871 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474099D-01
MO Center= -1.2D-02, 7.1D-01, -2.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.778085 6 C s 188 21.832606 7 C s
72 -17.424377 3 C s 101 -17.478933 4 C s
132 11.464537 5 C py 45 11.325698 2 C py
68 6.229659 3 C s 97 6.241103 4 C s
44 -5.452690 2 C px 73 5.402666 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754389D-01
MO Center= -9.4D-03, 5.6D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.385978 3 C s 97 -8.379394 4 C s
72 -7.651593 3 C s 101 7.679914 4 C s
74 -7.559615 3 C py 103 7.495360 4 C py
159 -7.202066 6 C s 188 7.202723 7 C s
189 6.915418 7 C px 160 6.710793 6 C px
Vector 84 Occ=0.000000D+00 E= 4.810618D-01
MO Center= -4.2D-03, 4.7D-02, -2.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.808354 3 C s 101 29.838285 4 C s
43 -15.369095 2 C s 130 -15.251978 5 C s
45 -14.085690 2 C py 188 -14.071640 7 C s
132 -13.986031 5 C py 159 -13.998030 6 C s
102 6.217940 4 C px 73 -6.108369 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888047D-01
MO Center= 4.0D-03, 1.8D-01, 5.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.971710 4 C s 72 1.761127 3 C s
133 -1.461577 5 C pz 46 -1.401513 2 C pz
45 -0.933471 2 C py 188 -0.866433 7 C s
132 -0.855797 5 C py 159 -0.824065 6 C s
75 0.725242 3 C pz 43 -0.670386 2 C s
Vector 86 Occ=0.000000D+00 E= 4.931839D-01
MO Center= -1.1D-02, 3.8D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.389871 2 C s 130 5.250862 5 C s
39 4.484683 2 C s 126 4.480718 5 C s
14 -4.252103 1 O s 217 -4.213355 8 O s
235 3.586475 9 H s 285 3.569871 14 H s
72 2.904775 3 C s 101 2.839522 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049132D-01
MO Center= 4.2D-03, -5.3D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.239445 6 C s 188 -11.235591 7 C s
155 -8.693948 6 C s 184 8.698075 7 C s
43 -8.310832 2 C s 130 8.274518 5 C s
161 -6.460891 6 C py 190 6.324498 7 C py
68 5.402246 3 C s 97 -5.400438 4 C s
center of mass
--------------
x = 0.00000476 y = -0.02496589 z = -0.00300147
moments of inertia (a.u.)
------------------
334.962720833182 -11.716791084907 138.690071452442
-11.716791084907 1217.429308641056 5.716902258799
138.690071452442 5.716902258799 1520.234888475286
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.018692 0.004866 0.004866 -0.028423
1 0 1 0 1.016547 0.440093 0.440093 0.136361
1 0 0 1 -0.039763 0.096810 0.096810 -0.233384
2 2 0 0 -33.319796 -339.593270 -339.593270 645.866743
2 1 1 0 -0.069576 -3.009993 -3.009993 5.950410
2 1 0 1 -0.509361 37.039892 37.039892 -74.589144
2 0 2 0 -29.508448 -111.852546 -111.852546 194.196643
2 0 1 1 -0.147369 1.610873 1.610873 -3.369114
2 0 0 2 -37.455730 -23.056344 -23.056344 8.656958
Line search:
step= 1.00 grad=-2.0D-06 hess= 7.0D-07 energy= -382.822291 mode=accept
new step= 1.00 predicted energy= -382.822291
--------
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 O 8.0000 -2.74777975 -0.11302958 0.32242722
2 C 6.0000 -1.38584421 -0.02787150 0.15740775
3 C 6.0000 -0.71039363 1.18254466 0.06181194
4 C 6.0000 0.67339495 1.20161756 -0.09791376
5 C 6.0000 1.38544953 0.01029222 -0.16308146
6 C 6.0000 0.70626394 -1.20185915 -0.07002366
7 C 6.0000 -0.67064702 -1.22084565 0.08951813
8 O 8.0000 2.75105892 -0.03728793 -0.31204748
9 H 1.0000 -3.12756716 0.76972255 0.33466463
10 H 1.0000 -1.25534534 2.11714643 0.11269744
11 H 1.0000 1.19002116 2.15083679 -0.16935691
12 H 1.0000 1.26733216 -2.12374580 -0.12366510
13 H 1.0000 -1.20387055 -2.15777666 0.16286627
14 H 1.0000 3.09881388 0.85524708 -0.39005913
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.9037109688
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0284234898 0.1363611096 -0.2333835936
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42735E-07
Largest S eigenvalue : 5.76411E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 7349.6
Time prior to 1st pass: 7349.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222913628 -7.28D+02 9.27D-07 2.13D-08 7444.8
d= 0,ls=0.0,diis 2 -382.8222913548 7.96D-09 5.57D-07 7.78D-08 7540.1
Total DFT energy = -382.822291354819
One electron energy = -1203.242620948122
Coulomb energy = 527.566100961267
Exchange-Corr. energy = -52.049482336808
Nuclear repulsion energy = 344.903710968844
Numeric. integr. density = 58.000004312644
Total iterative time = 190.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017922D+01
MO Center= 1.9D-02, -1.2D+00, 9.6D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.400099 6 C s 175 -0.399251 7 C s
147 0.320416 6 C s 176 -0.319737 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065644D+00
MO Center= -3.8D-03, 7.1D-02, -9.5D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359164 1 O s 209 0.358785 8 O s
10 0.240349 1 O s 213 0.240082 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064601D+00
MO Center= 1.5D-03, 7.3D-02, -1.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360080 1 O s 209 -0.360455 8 O s
10 0.254663 1 O s 213 -0.254911 8 O s
Vector 11 Occ=2.000000D+00 E=-8.595195D-01
MO Center= -8.9D-04, 2.9D-02, -4.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209830 3 C s 93 0.209826 4 C s
151 0.205286 6 C s 180 0.205282 7 C s
35 0.185785 2 C s 122 0.185779 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620899D-01
MO Center= -9.6D-04, 3.1D-02, -4.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251044 3 C s 93 0.251036 4 C s
151 -0.249810 6 C s 180 -0.249812 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427937D-01
MO Center= -1.5D-04, -1.5D-02, -3.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280913 2 C s 122 -0.280913 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400852D-01
MO Center= -4.6D-03, 2.7D-01, -6.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217292 3 C s 93 -0.217299 4 C s
151 0.167484 6 C s 180 -0.167466 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256494D-01
MO Center= 2.1D-03, -1.5D-01, -6.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208985 2 C s 122 0.208987 5 C s
7 0.151596 1 O px
Vector 16 Occ=2.000000D+00 E=-5.607021D-01
MO Center= -4.6D-03, 2.8D-01, -6.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166531 6 C s 188 0.166568 7 C s
Vector 17 Occ=2.000000D+00 E=-5.428931D-01
MO Center= 4.2D-03, -2.9D-01, 8.4D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187977 1 O px 210 0.184051 8 O px
151 0.174738 6 C s 180 -0.174738 7 C s
43 -0.163845 2 C s 130 0.163699 5 C s
73 -0.151372 3 C px 102 -0.151963 4 C px
Vector 18 Occ=2.000000D+00 E=-5.022799D-01
MO Center= -3.7D-03, 2.3D-01, -4.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176185 3 C px 94 -0.176883 4 C px
72 0.157677 3 C s 101 0.157716 4 C s
Vector 19 Occ=2.000000D+00 E=-4.585151D-01
MO Center= -7.6D-03, 4.8D-01, -9.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164503 2 C s 122 -0.164527 5 C s
Vector 20 Occ=2.000000D+00 E=-4.368263D-01
MO Center= -4.5D-03, 2.7D-01, -7.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150500 7 C py
Vector 21 Occ=2.000000D+00 E=-4.250674D-01
MO Center= 4.6D-03, -2.6D-02, -7.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.178994 8 O pz 9 0.176447 1 O pz
38 0.158341 2 C pz 125 0.157430 5 C pz
216 0.153213 8 O pz 13 0.151371 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.174658D-01
MO Center= 8.9D-03, -9.5D-01, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.252834 6 C px 181 -0.249142 7 C px
148 0.178997 6 C px 177 -0.176699 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142491D-01
MO Center= 6.0D-03, -3.7D-01, 1.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190917 1 O py 211 -0.187379 8 O py
10 -0.168059 1 O s 213 0.168258 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979313D-01
MO Center= 8.0D-04, -3.1D-02, -2.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.246982 1 O pz 212 -0.248139 8 O pz
216 -0.217995 8 O pz 13 0.216780 1 O pz
5 0.168955 1 O pz 208 -0.169753 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737363D-01
MO Center= -3.2D-03, 2.2D-01, -1.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271762 6 C s 188 0.271974 7 C s
8 0.194543 1 O py 72 -0.193492 3 C s
101 -0.193680 4 C s 211 0.190777 8 O py
65 0.165852 3 C px 94 -0.166025 4 C px
45 0.157280 2 C py 132 0.157396 5 C py
Vector 26 Occ=2.000000D+00 E=-3.509711D-01
MO Center= 1.6D-03, -1.1D-01, -2.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170576 2 C py 124 -0.170008 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193800D-01
MO Center= -2.9D-04, 4.1D-02, -1.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235435 1 O pz 212 0.235730 8 O pz
13 0.214512 1 O pz 216 0.214791 8 O pz
5 0.161272 1 O pz 208 0.161476 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660035D-01
MO Center= 8.0D-04, -8.8D-02, -3.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207423 6 C pz 183 -0.207401 7 C pz
67 0.193887 3 C pz 96 0.193913 4 C pz
158 -0.169745 6 C pz 187 -0.169699 7 C pz
71 0.161784 3 C pz 100 0.161884 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.153142D-01
MO Center= -5.1D-04, 2.0D-02, -1.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194785 2 C pz 125 0.194920 5 C pz
9 0.185818 1 O pz 212 -0.185826 8 O pz
13 0.182655 1 O pz 42 -0.181808 2 C pz
129 0.182647 5 C pz 216 -0.182538 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.449754D-02
MO Center= -1.2D-03, 3.5D-02, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.552439 3 C pz 104 -0.544273 4 C pz
162 0.384660 6 C pz 191 -0.379731 7 C pz
71 0.301661 3 C pz 100 -0.301739 4 C pz
158 0.294260 6 C pz 187 -0.292976 7 C pz
154 0.203133 6 C pz 183 -0.203139 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.569806D-02
MO Center= -3.7D-02, 2.2D+00, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.631738 2 C s 130 3.629399 5 C s
246 -1.725008 10 H s 256 -1.724282 11 H s
103 1.246006 4 C py 74 1.236075 3 C py
72 -0.889441 3 C s 101 -0.891774 4 C s
131 -0.678677 5 C px 44 0.667782 2 C px
Vector 32 Occ=0.000000D+00 E=-1.000912D-02
MO Center= -2.5D-02, 1.5D+00, -4.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.924181 2 C s 130 -1.925064 5 C s
159 -1.430774 6 C s 188 1.430853 7 C s
246 -1.327615 10 H s 256 1.327879 11 H s
74 1.067674 3 C py 103 -1.068839 4 C py
236 -1.017560 9 H s 286 1.017815 14 H s
Vector 33 Occ=0.000000D+00 E= 5.506950D-03
MO Center= 8.6D-04, 3.9D-02, 1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.599000 5 C pz 46 0.566736 2 C pz
42 0.438057 2 C pz 129 0.439416 5 C pz
130 0.398671 5 C s 104 -0.374635 4 C pz
43 0.366178 2 C s 75 -0.356508 3 C pz
188 -0.337128 7 C s 159 -0.331175 6 C s
Vector 34 Occ=0.000000D+00 E= 1.202397D-02
MO Center= 4.2D-02, -2.8D+00, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.879640 2 C s 130 3.878412 5 C s
266 -3.162311 12 H s 276 -3.162471 13 H s
72 -2.884299 3 C s 101 -2.885877 4 C s
190 -1.936784 7 C py 161 -1.888256 6 C py
160 1.778057 6 C px 189 -1.720523 7 C px
Vector 35 Occ=0.000000D+00 E= 1.668422D-02
MO Center= -3.2D-02, 2.0D+00, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.133406 6 C s 188 5.133796 7 C s
72 -4.153364 3 C s 101 -4.153674 4 C s
43 -2.944760 2 C s 130 -2.945911 5 C s
132 2.948479 5 C py 45 2.892914 2 C py
246 2.666494 10 H s 256 2.666285 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796364D-02
MO Center= 1.6D-02, -1.2D+00, 2.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.632381 6 C px 189 5.545037 7 C px
266 -5.371454 12 H s 276 5.371499 13 H s
246 -4.782426 10 H s 256 4.782475 11 H s
45 -4.237016 2 C py 132 4.251662 5 C py
73 -3.806751 3 C px 102 -3.715884 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217829D-02
MO Center= -1.8D-03, 1.3D-01, 8.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.555473 2 C s 130 15.550170 5 C s
159 -14.046585 6 C s 188 -14.044097 7 C s
44 6.844710 2 C px 131 -6.728876 5 C px
132 -4.003464 5 C py 45 -3.816331 2 C py
161 -3.426282 6 C py 190 -3.422613 7 C py
Vector 38 Occ=0.000000D+00 E= 5.825932D-02
MO Center= -9.3D-03, 6.4D-01, -5.9D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.826480 10 H s 256 -5.827596 11 H s
72 -4.792444 3 C s 101 4.789010 4 C s
74 -4.469939 3 C py 103 4.426264 4 C py
266 -3.427723 12 H s 276 3.427013 13 H s
43 -3.173151 2 C s 130 3.186271 5 C s
Vector 39 Occ=0.000000D+00 E= 6.520970D-02
MO Center= -1.3D-02, 6.6D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.771154 5 C s 43 0.765664 2 C s
159 -0.552097 6 C s 188 -0.529848 7 C s
104 -0.407930 4 C pz 75 -0.392387 3 C pz
131 -0.262659 5 C px 46 -0.252289 2 C pz
71 0.241090 3 C pz 100 0.240321 4 C pz
Vector 40 Occ=0.000000D+00 E= 8.452754D-02
MO Center= -1.8D-02, 1.1D+00, -1.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.865794 3 C s 101 -6.829435 4 C s
130 6.735541 5 C s 43 6.687530 2 C s
45 5.050173 2 C py 159 5.064786 6 C s
188 5.048420 7 C s 132 5.004433 5 C py
103 2.902747 4 C py 74 2.844495 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477275D-02
MO Center= 5.4D-04, 4.0D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.473492 3 C pz 104 -1.423444 4 C pz
101 0.920630 4 C s 43 -0.863913 2 C s
191 0.733836 7 C pz 162 -0.725769 6 C pz
188 -0.708184 7 C s 45 -0.599483 2 C py
72 0.563307 3 C s 159 -0.562264 6 C s
Vector 42 Occ=0.000000D+00 E= 8.705481D-02
MO Center= 3.8D-03, -5.9D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.720447 3 C pz 162 -0.701039 6 C pz
104 0.697210 4 C pz 191 -0.680190 7 C pz
72 -0.453325 3 C s 43 0.416193 2 C s
188 0.386855 7 C s 130 0.381197 5 C s
101 -0.370284 4 C s 132 0.336038 5 C py
Vector 43 Occ=0.000000D+00 E= 9.030469D-02
MO Center= -2.5D-02, 1.3D+00, -6.1D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.291130 6 C s 188 -8.301668 7 C s
73 7.166446 3 C px 102 7.189054 4 C px
189 -6.689557 7 C px 160 -6.545311 6 C px
72 6.476779 3 C s 101 -6.485147 4 C s
161 -4.938966 6 C py 190 4.752636 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048210D-01
MO Center= 1.5D-02, -1.0D+00, 1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.716152 2 C s 130 19.709441 5 C s
72 -11.747333 3 C s 101 -11.753049 4 C s
159 -7.267183 6 C s 188 -7.265568 7 C s
131 -6.712047 5 C px 44 6.665850 2 C px
190 -5.128828 7 C py 161 -5.087951 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105676D-01
MO Center= -3.4D-02, 2.2D+00, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.164250 2 C s 130 26.162783 5 C s
159 -19.742327 6 C s 188 -19.743666 7 C s
44 7.870634 2 C px 131 -7.647283 5 C px
132 -7.548288 5 C py 45 -7.332429 2 C py
246 -6.670414 10 H s 256 -6.670142 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153642D-01
MO Center= -1.1D-02, 4.3D-01, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.260963 4 C px 73 18.169398 3 C px
72 17.541144 3 C s 101 -17.544330 4 C s
43 11.776837 2 C s 130 -11.785233 5 C s
132 -9.834837 5 C py 45 9.777540 2 C py
189 -7.616929 7 C px 160 -7.575557 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214763D-01
MO Center= 3.5D-02, -2.4D+00, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.008295 6 C s 188 7.002136 7 C s
266 -5.690663 12 H s 276 -5.691254 13 H s
160 5.196834 6 C px 189 -5.110367 7 C px
43 -4.816230 2 C s 130 -4.810482 5 C s
103 -3.288611 4 C py 74 -3.264111 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302356D-01
MO Center= 1.6D-03, -7.1D-02, 2.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.219657 2 C pz 133 3.224387 5 C pz
104 -1.558106 4 C pz 162 -1.564620 6 C pz
191 -1.564688 7 C pz 75 -1.530953 3 C pz
44 0.382591 2 C px 72 0.382913 3 C s
131 0.362993 5 C px 130 -0.352396 5 C s
Vector 49 Occ=0.000000D+00 E= 1.360304D-01
MO Center= 2.4D-03, -1.8D-01, -2.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.865124 3 C pz 104 -2.802062 4 C pz
191 -1.920810 7 C pz 162 1.873731 6 C pz
46 -0.760757 2 C pz 133 0.763482 5 C pz
102 -0.644760 4 C px 160 0.444929 6 C px
71 -0.386283 3 C pz 100 0.385298 4 C pz
Vector 50 Occ=0.000000D+00 E= 1.374429D-01
MO Center= 2.0D-03, -1.0D-01, 5.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.327634 5 C py 45 2.301872 2 C py
43 -1.997695 2 C s 130 -1.995542 5 C s
72 1.868585 3 C s 101 1.865393 4 C s
73 1.670884 3 C px 102 -1.617997 4 C px
103 -1.611900 4 C py 74 -1.568969 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393957D-01
MO Center= -1.4D-02, 8.1D-01, -2.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.636292 3 C s 101 25.639036 4 C s
43 -21.411404 2 C s 130 -21.407558 5 C s
45 -10.829597 2 C py 132 -10.870873 5 C py
159 -8.473130 6 C s 188 -8.474487 7 C s
102 7.307882 4 C px 73 -7.182565 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413929D-01
MO Center= -4.9D-03, 2.8D-01, -7.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.480604 6 C px 189 -14.335064 7 C px
45 13.353015 2 C py 132 -13.335467 5 C py
73 11.556234 3 C px 102 11.292768 4 C px
159 11.086976 6 C s 188 -11.081101 7 C s
246 8.903710 10 H s 256 -8.903395 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461834D-01
MO Center= -4.4D-04, -5.3D-02, -7.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.210385 2 C pz 133 -5.173215 5 C pz
162 4.441131 6 C pz 191 -4.328078 7 C pz
75 -4.235037 3 C pz 104 4.188286 4 C pz
189 -0.998094 7 C px 131 -0.772085 5 C px
102 0.690473 4 C px 188 -0.517651 7 C s
Vector 54 Occ=0.000000D+00 E= 1.550088D-01
MO Center= 2.7D-02, -1.7D+00, 3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.356311 3 C s 101 -17.361929 4 C s
160 -15.933283 6 C px 189 -15.840192 7 C px
102 15.477583 4 C px 73 15.255391 3 C px
159 11.821496 6 C s 188 -11.815263 7 C s
132 -10.937257 5 C py 45 10.868031 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603726D-01
MO Center= -4.8D-03, 4.0D-01, 5.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.224906 2 C s 130 -24.228468 5 C s
159 -17.579657 6 C s 188 17.577632 7 C s
189 11.142759 7 C px 160 10.888691 6 C px
72 9.269736 3 C s 101 -9.264362 4 C s
161 9.043095 6 C py 190 -8.739210 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774476D-01
MO Center= 6.0D-03, -4.4D-01, -1.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.243433 3 C s 101 36.241235 4 C s
159 -30.923786 6 C s 188 -30.924710 7 C s
45 -21.137912 2 C py 132 -20.944987 5 C py
189 12.293970 7 C px 160 -12.178328 6 C px
74 -8.398881 3 C py 103 -8.234999 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899503D-01
MO Center= 7.0D-04, -2.1D-01, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.974869 6 C pz 191 -4.824722 7 C pz
104 4.715119 4 C pz 133 -4.499617 5 C pz
46 4.454051 2 C pz 75 -4.445632 3 C pz
43 -2.167287 2 C s 130 1.961861 5 C s
73 -1.595081 3 C px 72 -1.351055 3 C s
Vector 58 Occ=0.000000D+00 E= 1.945358D-01
MO Center= -1.3D-02, 8.1D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.433439 3 C s 101 48.490076 4 C s
159 -41.479539 6 C s 188 -41.503543 7 C s
132 -29.547165 5 C py 45 -29.370508 2 C py
102 15.961932 4 C px 73 -15.859018 3 C px
161 -8.959318 6 C py 190 -8.777579 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958821D-01
MO Center= 5.4D-03, -2.8D-01, 9.9D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.773885 2 C s 130 -52.779404 5 C s
72 31.942719 3 C s 101 -31.905807 4 C s
102 30.939286 4 C px 73 30.552234 3 C px
159 -19.864721 6 C s 188 19.838281 7 C s
189 15.059093 7 C px 160 14.717601 6 C px
Vector 60 Occ=0.000000D+00 E= 2.082609D-01
MO Center= -4.8D-03, 4.6D-02, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.303369 2 C s 130 69.324974 5 C s
159 -32.852453 6 C s 188 -32.829828 7 C s
72 -31.388072 3 C s 101 -31.341922 4 C s
44 18.628427 2 C px 131 -18.588676 5 C px
103 11.394244 4 C py 74 11.290844 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126665D-01
MO Center= 9.0D-03, -6.1D-01, 4.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.776562 6 C s 188 -43.793346 7 C s
189 -37.522895 7 C px 160 -37.181506 6 C px
45 27.034194 2 C py 132 -27.120756 5 C py
43 -23.851217 2 C s 130 23.866276 5 C s
72 21.999772 3 C s 101 -21.997123 4 C s
Vector 62 Occ=0.000000D+00 E= 2.226698D-01
MO Center= -7.8D-03, 5.1D-01, 6.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -25.234237 4 C s 72 25.026163 3 C s
189 -22.665506 7 C px 160 -22.391022 6 C px
159 21.193252 6 C s 188 -20.854203 7 C s
102 18.111694 4 C px 73 17.844582 3 C px
45 16.511056 2 C py 132 -16.126171 5 C py
Vector 63 Occ=0.000000D+00 E= 2.264742D-01
MO Center= 3.4D-02, -4.8D-02, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.729313 7 C s 159 11.968575 6 C s
130 -6.909438 5 C s 43 -6.470599 2 C s
132 5.831288 5 C py 45 5.300332 2 C py
72 -4.954463 3 C s 101 -4.404761 4 C s
160 2.685061 6 C px 133 -2.636484 5 C pz
Vector 64 Occ=0.000000D+00 E= 2.319136D-01
MO Center= -2.5D-02, 3.5D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 62.220563 6 C s 188 62.196599 7 C s
43 -48.326316 2 C s 130 -48.228112 5 C s
132 24.049289 5 C py 45 23.673886 2 C py
44 -13.436916 2 C px 131 12.848054 5 C px
161 12.151278 6 C py 190 11.911783 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559543D-01
MO Center= -1.1D-02, 9.3D-01, 1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.024817 3 C s 101 -44.045833 4 C s
102 37.456878 4 C px 73 36.923208 3 C px
189 -23.278320 7 C px 159 23.017442 6 C s
188 -22.992731 7 C s 160 -22.855464 6 C px
45 21.844009 2 C py 132 -21.697769 5 C py
Vector 66 Occ=0.000000D+00 E= 2.630942D-01
MO Center= 3.7D-03, -1.6D-01, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.166497 6 C s 188 29.200288 7 C s
43 -16.922767 2 C s 130 -16.911342 5 C s
72 -16.742632 3 C s 101 -16.690038 4 C s
132 15.362146 5 C py 45 15.271798 2 C py
189 -7.213117 7 C px 160 7.056139 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741644D-01
MO Center= 7.1D-03, -5.6D-01, -2.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.146711 3 C s 101 11.150674 4 C s
159 -10.645376 6 C s 188 -10.636691 7 C s
160 -8.809120 6 C px 189 8.678406 7 C px
73 -7.043077 3 C px 102 6.949260 4 C px
45 -6.890830 2 C py 132 -6.844022 5 C py
Vector 68 Occ=0.000000D+00 E= 2.838451D-01
MO Center= -1.1D-02, 1.0D+00, -5.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 32.148599 4 C px 73 31.777799 3 C px
101 -28.702908 4 C s 72 28.435730 3 C s
43 19.583045 2 C s 130 -19.342642 5 C s
45 17.740188 2 C py 132 -17.707543 5 C py
159 10.674419 6 C s 188 -10.607827 7 C s
Vector 69 Occ=0.000000D+00 E= 2.856844D-01
MO Center= -1.3D-02, 1.8D-01, -5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 15.547164 3 C px 102 15.047147 4 C px
72 14.178455 3 C s 101 -13.474647 4 C s
132 -9.161518 5 C py 45 8.818031 2 C py
130 -7.560747 5 C s 188 -7.260128 7 C s
43 7.001894 2 C s 159 7.017062 6 C s
Vector 70 Occ=0.000000D+00 E= 2.972831D-01
MO Center= 8.4D-03, -5.5D-01, 7.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.516114 3 C s 101 41.503406 4 C s
159 -33.011089 6 C s 188 -32.929520 7 C s
45 -25.405625 2 C py 132 -25.278063 5 C py
130 -12.441485 5 C s 43 -12.358561 2 C s
189 11.053736 7 C px 160 -10.948589 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981325D-01
MO Center= -5.3D-03, 5.5D-01, 6.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.528632 2 C s 130 -41.516276 5 C s
159 -29.959091 6 C s 188 30.033071 7 C s
189 22.808031 7 C px 160 22.347202 6 C px
74 19.051547 3 C py 103 -18.805365 4 C py
161 15.910988 6 C py 190 -15.283557 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071667D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.106241 6 C px 189 -40.114906 7 C px
72 37.032157 3 C s 101 -37.050421 4 C s
73 35.304678 3 C px 102 35.471005 4 C px
159 35.211698 6 C s 188 -35.204020 7 C s
45 32.226477 2 C py 132 -32.206809 5 C py
Vector 73 Occ=0.000000D+00 E= 3.291705D-01
MO Center= 3.7D-03, 1.7D-01, 5.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.298756 6 C s 188 22.197606 7 C s
43 -16.000796 2 C s 130 -15.907890 5 C s
132 12.936445 5 C py 45 12.729592 2 C py
72 -9.673979 3 C s 101 -9.690900 4 C s
44 -8.439673 2 C px 73 8.184868 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452601D-01
MO Center= 1.6D-02, -1.1D+00, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.184194 5 C s 43 21.878664 2 C s
188 21.448732 7 C s 159 -21.303157 6 C s
189 16.947984 7 C px 160 16.541756 6 C px
161 13.871600 6 C py 190 -13.371257 7 C py
74 -7.990951 3 C py 103 7.979492 4 C py
Vector 75 Occ=0.000000D+00 E= 3.547295D-01
MO Center= 5.1D-02, -2.9D-01, 4.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.883635 5 C s 188 -28.542804 7 C s
160 -22.014320 6 C px 189 -22.063778 7 C px
159 16.755573 6 C s 132 -11.531148 5 C py
45 10.352876 2 C py 43 -9.551357 2 C s
101 -6.875185 4 C s 276 -6.609705 13 H s
Vector 76 Occ=0.000000D+00 E= 3.548663D-01
MO Center= -4.1D-02, 3.5D-01, 5.6D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.303688 2 C s 130 61.216621 5 C s
159 -35.944647 6 C s 188 -27.424946 7 C s
72 -22.184240 3 C s 101 -21.045012 4 C s
44 14.364230 2 C px 131 -12.693093 5 C px
14 -9.866312 1 O s 161 -9.610368 6 C py
Vector 77 Occ=0.000000D+00 E= 3.592375D-01
MO Center= -5.7D-03, 3.8D-02, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.217641 3 C px 102 12.186343 4 C px
101 -11.868381 4 C s 72 11.734963 3 C s
43 10.487846 2 C s 130 -10.049002 5 C s
14 -9.881045 1 O s 217 9.825234 8 O s
132 -8.668306 5 C py 45 8.530857 2 C py
Vector 78 Occ=0.000000D+00 E= 3.636999D-01
MO Center= -2.1D-03, 5.9D-02, -7.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.762922 1 O s 217 5.753259 8 O s
72 4.979099 3 C s 101 4.986176 4 C s
44 4.866180 2 C px 131 -4.798160 5 C px
73 -4.314048 3 C px 102 4.282576 4 C px
43 -3.043160 2 C s 130 -3.013711 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918841D-01
MO Center= 1.3D-02, -8.3D-01, 8.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.320597 6 C s 188 31.302481 7 C s
72 -18.162083 3 C s 101 -18.137960 4 C s
43 -17.236929 2 C s 130 -17.198084 5 C s
132 16.955582 5 C py 45 16.787231 2 C py
161 10.511837 6 C py 190 10.519812 7 C py
Vector 80 Occ=0.000000D+00 E= 4.214946D-01
MO Center= 2.0D-02, -2.8D-02, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.639804 2 C s 130 -44.553923 5 C s
159 -23.174314 6 C s 188 22.855376 7 C s
72 21.125921 3 C s 101 -20.880266 4 C s
189 19.369311 7 C px 160 18.988872 6 C px
102 18.471870 4 C px 73 18.039281 3 C px
Vector 81 Occ=0.000000D+00 E= 4.283757D-01
MO Center= -1.3D-02, -4.0D-01, 9.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.597806 4 C s 72 15.191105 3 C s
188 -13.579358 7 C s 159 -13.129763 6 C s
132 -10.902605 5 C py 45 -10.754879 2 C py
14 7.835073 1 O s 44 7.822938 2 C px
217 7.673824 8 O s 131 -7.387287 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474118D-01
MO Center= -1.2D-02, 7.1D-01, -2.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.779638 6 C s 188 21.834490 7 C s
72 -17.425931 3 C s 101 -17.480493 4 C s
132 11.465834 5 C py 45 11.326925 2 C py
68 6.230064 3 C s 97 6.241336 4 C s
44 -5.453837 2 C px 73 5.403513 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754416D-01
MO Center= -9.4D-03, 5.6D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.385634 3 C s 97 -8.379250 4 C s
72 -7.652435 3 C s 101 7.680758 4 C s
74 -7.559778 3 C py 103 7.495549 4 C py
159 -7.201892 6 C s 188 7.202255 7 C s
189 6.915081 7 C px 160 6.710529 6 C px
Vector 84 Occ=0.000000D+00 E= 4.810615D-01
MO Center= -4.2D-03, 4.7D-02, -2.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.808420 3 C s 101 29.838545 4 C s
43 -15.368357 2 C s 130 -15.250911 5 C s
45 -14.085759 2 C py 188 -14.071867 7 C s
132 -13.986121 5 C py 159 -13.998047 6 C s
102 6.217920 4 C px 73 -6.108425 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888050D-01
MO Center= 4.0D-03, 1.8D-01, 5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.970473 4 C s 72 1.759878 3 C s
133 -1.461555 5 C pz 46 -1.401554 2 C pz
45 -0.932848 2 C py 188 -0.865627 7 C s
132 -0.855165 5 C py 159 -0.823312 6 C s
75 0.725159 3 C pz 43 -0.669010 2 C s
Vector 86 Occ=0.000000D+00 E= 4.931850D-01
MO Center= -1.1D-02, 3.8D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.391579 2 C s 130 5.252202 5 C s
39 4.484799 2 C s 126 4.480832 5 C s
14 -4.252197 1 O s 217 -4.213564 8 O s
235 3.586584 9 H s 285 3.570003 14 H s
72 2.901282 3 C s 101 2.835910 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049108D-01
MO Center= 4.2D-03, -5.3D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.239749 6 C s 188 -11.235749 7 C s
155 -8.694481 6 C s 184 8.698326 7 C s
43 -8.312457 2 C s 130 8.275965 5 C s
161 -6.460927 6 C py 190 6.324551 7 C py
68 5.402503 3 C s 97 -5.400725 4 C s
center of mass
--------------
x = 0.00000476 y = -0.02496589 z = -0.00300147
moments of inertia (a.u.)
------------------
334.962720833182 -11.716791084907 138.690071452442
-11.716791084907 1217.429308641056 5.716902258799
138.690071452442 5.716902258799 1520.234888475286
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.018650 0.004887 0.004887 -0.028423
1 0 1 0 1.016883 0.440261 0.440261 0.136361
1 0 0 1 -0.039805 0.096789 0.096789 -0.233384
2 2 0 0 -33.319665 -339.593204 -339.593204 645.866743
2 1 1 0 -0.069588 -3.009999 -3.009999 5.950410
2 1 0 1 -0.509351 37.039896 37.039896 -74.589144
2 0 2 0 -29.508499 -111.852571 -111.852571 194.196643
2 0 1 1 -0.147330 1.610892 1.610892 -3.369114
2 0 0 2 -37.455729 -23.056343 -23.056343 8.656958
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.192551 -0.213595 0.609299 -0.000054 -0.000058 0.000280
2 C -2.618866 -0.052669 0.297458 0.000171 -0.000041 -0.000179
3 C -1.342449 2.234685 0.116808 -0.000060 0.000015 0.000051
4 C 1.272532 2.270728 -0.185030 0.000068 0.000035 0.000066
5 C 2.618120 0.019449 -0.308179 -0.000195 -0.000065 -0.000196
6 C 1.334645 -2.271184 -0.132326 0.000202 0.000118 -0.000061
7 C -1.267339 -2.307064 0.169165 -0.000205 0.000083 0.000021
8 O 5.198748 -0.070464 -0.589684 0.000120 -0.000055 0.000332
9 H -5.910245 1.454565 0.632424 0.000033 -0.000008 -0.000099
10 H -2.372259 4.000827 0.212967 0.000097 -0.000008 -0.000031
11 H 2.248814 4.064492 -0.320038 -0.000103 -0.000016 -0.000012
12 H 2.394911 -4.013298 -0.233693 -0.000037 0.000005 -0.000035
13 H -2.274985 -4.077607 0.307773 0.000025 0.000008 -0.000023
14 H 5.855909 1.616183 -0.737105 -0.000061 -0.000011 -0.000115
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.17 | 285.42 |
----------------------------------------
| WALL | 0.17 | 285.92 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -382.82229135 -1.8D-06 0.00015 0.00004 0.00083 0.00328 7863.7
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 1.37454 0.00005
2 Stretch 1 9 0.96106 -0.00002
3 Stretch 2 3 1.38942 -0.00001
4 Stretch 2 7 1.39259 -0.00014
5 Stretch 3 4 1.39311 -0.00007
6 Stretch 3 10 1.08307 -0.00006
7 Stretch 4 5 1.38943 0.00000
8 Stretch 4 11 1.08306 -0.00006
9 Stretch 5 6 1.39257 -0.00015
10 Stretch 5 8 1.37453 0.00004
11 Stretch 6 7 1.38625 0.00006
12 Stretch 6 12 1.08053 -0.00002
13 Stretch 7 13 1.08053 -0.00002
14 Stretch 8 14 0.96106 -0.00002
15 Bend 1 2 3 122.95057 0.00002
16 Bend 1 2 7 117.49330 -0.00003
17 Bend 2 1 9 109.64399 -0.00004
18 Bend 2 3 4 120.17902 -0.00001
19 Bend 2 3 10 120.25913 0.00005
20 Bend 2 7 6 120.26436 -0.00001
21 Bend 2 7 13 119.08209 0.00001
22 Bend 3 2 7 119.55586 0.00001
23 Bend 3 4 5 120.17808 -0.00001
24 Bend 3 4 11 119.56275 -0.00004
25 Bend 4 3 10 119.56176 -0.00004
26 Bend 4 5 6 119.55445 0.00001
27 Bend 4 5 8 122.95048 0.00002
28 Bend 5 4 11 120.25910 0.00005
29 Bend 5 6 7 120.26798 -0.00000
30 Bend 5 6 12 119.08281 0.00001
31 Bend 5 8 14 109.64220 -0.00004
32 Bend 6 5 8 117.49455 -0.00003
33 Bend 6 7 13 120.65355 -0.00001
34 Bend 7 6 12 120.64920 -0.00001
35 Torsion 1 2 3 4 179.66241 -0.00005
36 Torsion 1 2 3 10 -0.22730 -0.00003
37 Torsion 1 2 7 6 -179.70192 0.00005
38 Torsion 1 2 7 13 0.29886 0.00003
39 Torsion 2 3 4 5 0.02887 0.00000
40 Torsion 2 3 4 11 -179.87808 0.00002
41 Torsion 2 7 6 5 0.02925 0.00000
42 Torsion 2 7 6 12 -179.98726 -0.00001
43 Torsion 3 2 1 9 1.45222 0.00006
44 Torsion 3 2 7 6 0.11177 0.00002
45 Torsion 3 2 7 13 -179.88746 0.00000
46 Torsion 3 4 5 6 0.11199 0.00002
47 Torsion 3 4 5 8 -179.61906 0.00006
48 Torsion 4 3 2 7 -0.14063 -0.00002
49 Torsion 4 5 6 7 -0.14108 -0.00002
50 Torsion 4 5 6 12 179.87517 -0.00001
51 Torsion 4 5 8 14 -1.91181 -0.00007
52 Torsion 5 4 3 10 179.91935 -0.00002
53 Torsion 5 6 7 13 -179.97154 0.00002
54 Torsion 6 5 4 11 -179.98171 0.00000
55 Torsion 6 5 8 14 178.35193 -0.00004
56 Torsion 7 2 1 9 -178.74092 0.00003
57 Torsion 7 2 3 10 179.96966 -0.00000
58 Torsion 7 6 5 8 179.60449 -0.00006
59 Torsion 8 5 4 11 0.28724 0.00004
60 Torsion 8 5 6 12 -0.37926 -0.00004
61 Torsion 10 3 4 11 0.01240 0.00000
62 Torsion 12 6 7 13 0.01195 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42073E-07
Largest S eigenvalue : 5.78065E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.42D-07 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 7852.7
Time prior to 1st pass: 7852.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222457254 -7.28D+02 4.06D-04 3.51D-04 7947.9
d= 0,ls=0.0,diis 2 -382.8222952331 -4.95D-05 1.91D-05 3.86D-06 8043.2
d= 0,ls=0.0,diis 3 -382.8222956659 -4.33D-07 3.60D-06 5.36D-07 8138.4
Total DFT energy = -382.822295665861
One electron energy = -1203.242622533790
Coulomb energy = 527.566160883694
Exchange-Corr. energy = -52.049452978698
Nuclear repulsion energy = 344.903618962933
Numeric. integr. density = 58.000004032745
Total iterative time = 285.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017923D+01
MO Center= 4.2D-02, -1.2D+00, 7.0D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.406660 6 C s 175 -0.392567 7 C s
147 0.325673 6 C s 176 -0.314381 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065757D+00
MO Center= -2.3D-01, 6.9D-02, 2.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.375151 1 O s 209 0.342072 8 O s
10 0.251690 1 O s 213 0.228300 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064713D+00
MO Center= 2.3D-01, 7.6D-02, -2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.376370 8 O s 6 0.343420 1 O s
213 -0.265585 8 O s 10 0.243526 1 O s
Vector 11 Occ=2.000000D+00 E=-8.594743D-01
MO Center= -1.2D-03, 2.9D-02, -4.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209908 3 C s 93 0.209874 4 C s
151 0.205265 6 C s 180 0.205322 7 C s
35 0.185779 2 C s 122 0.185687 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620539D-01
MO Center= -1.3D-03, 3.0D-02, -5.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251003 3 C s 93 0.251037 4 C s
151 -0.249784 6 C s 180 -0.249910 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427523D-01
MO Center= -1.1D-04, -1.5D-02, -3.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280891 2 C s 122 -0.280892 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400072D-01
MO Center= -5.7D-03, 2.7D-01, -7.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217288 3 C s 93 -0.217237 4 C s
151 0.167497 6 C s 180 -0.167233 7 C s
Vector 15 Occ=2.000000D+00 E=-6.257594D-01
MO Center= 2.5D-03, -1.5D-01, -1.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208872 2 C s 122 0.208895 5 C s
7 0.151571 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606573D-01
MO Center= -6.4D-03, 2.8D-01, -7.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166805 6 C s 188 0.166742 7 C s
Vector 17 Occ=2.000000D+00 E=-5.430558D-01
MO Center= 6.0D-03, -2.9D-01, 4.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187661 1 O px 210 0.184280 8 O px
151 0.174827 6 C s 180 -0.174840 7 C s
43 -0.164412 2 C s 130 0.164199 5 C s
102 -0.152449 4 C px 73 -0.151641 3 C px
Vector 18 Occ=2.000000D+00 E=-5.023594D-01
MO Center= -4.4D-03, 2.3D-01, -5.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176289 3 C px 94 -0.177011 4 C px
72 0.157472 3 C s 101 0.157500 4 C s
Vector 19 Occ=2.000000D+00 E=-4.583953D-01
MO Center= -7.7D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164493 2 C s 122 -0.164512 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367821D-01
MO Center= -4.9D-03, 2.7D-01, -8.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150457 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249924D-01
MO Center= -3.4D-03, -1.1D-02, -5.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.178479 1 O pz 212 0.179295 8 O pz
38 0.159383 2 C pz 125 0.158382 5 C pz
13 0.153072 1 O pz 216 0.153570 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.175409D-01
MO Center= 1.3D-02, -9.7D-01, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253977 6 C px 181 -0.251683 7 C px
148 0.179867 6 C px 177 -0.178440 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142553D-01
MO Center= 3.8D-03, -3.7D-01, 7.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191586 1 O py 211 -0.187624 8 O py
10 -0.168200 1 O s 213 0.168072 8 O s
Vector 24 Occ=2.000000D+00 E=-3.980299D-01
MO Center= 4.1D-03, -2.9D-02, -2.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.247749 1 O pz 212 -0.248582 8 O pz
13 0.217450 1 O pz 216 -0.218304 8 O pz
5 0.169482 1 O pz 208 -0.170052 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737580D-01
MO Center= -1.9D-03, 2.2D-01, -3.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271524 6 C s 188 0.271385 7 C s
8 0.194573 1 O py 72 -0.192676 3 C s
101 -0.192823 4 C s 211 0.190906 8 O py
65 0.165512 3 C px 94 -0.166119 4 C px
45 0.156798 2 C py 132 0.156985 5 C py
Vector 26 Occ=2.000000D+00 E=-3.508450D-01
MO Center= 2.8D-03, -1.1D-01, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170597 2 C py 124 -0.170135 5 C py
Vector 27 Occ=2.000000D+00 E=-3.194104D-01
MO Center= -4.8D-04, 4.1D-02, -2.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235408 1 O pz 212 0.235658 8 O pz
13 0.214484 1 O pz 216 0.214719 8 O pz
5 0.161251 1 O pz 208 0.161424 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659924D-01
MO Center= 7.5D-04, -8.8D-02, -3.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207401 6 C pz 183 -0.207447 7 C pz
67 0.193907 3 C pz 96 0.193883 4 C pz
158 -0.169690 6 C pz 187 -0.169754 7 C pz
71 0.161822 3 C pz 100 0.161775 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152341D-01
MO Center= -1.3D-04, 1.9D-02, -2.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194830 2 C pz 125 0.194902 5 C pz
9 0.185761 1 O pz 212 -0.185867 8 O pz
13 0.182587 1 O pz 42 -0.182141 2 C pz
129 0.182499 5 C pz 216 -0.182624 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.441220D-02
MO Center= -1.2D-03, 3.5D-02, -6.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.551554 3 C pz 104 -0.547144 4 C pz
162 0.383778 6 C pz 191 -0.381453 7 C pz
71 0.301891 3 C pz 100 -0.301697 4 C pz
158 0.294025 6 C pz 187 -0.293354 7 C pz
154 0.203190 6 C pz 183 -0.203128 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.571444D-02
MO Center= -3.9D-02, 2.2D+00, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.624734 2 C s 130 3.621569 5 C s
246 -1.724728 10 H s 256 -1.722664 11 H s
103 1.243377 4 C py 74 1.234682 3 C py
72 -0.886502 3 C s 101 -0.886950 4 C s
131 -0.677224 5 C px 44 0.666334 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002507D-02
MO Center= -2.1D-02, 1.5D+00, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.922653 2 C s 130 -1.925924 5 C s
159 -1.433211 6 C s 188 1.432556 7 C s
246 -1.325600 10 H s 256 1.328376 11 H s
74 1.066698 3 C py 103 -1.069439 4 C py
236 -1.017051 9 H s 286 1.017762 14 H s
Vector 33 Occ=0.000000D+00 E= 5.535867D-03
MO Center= -4.9D-04, 3.8D-02, 1.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.587875 5 C pz 46 0.575644 2 C pz
42 0.438519 2 C pz 129 0.439142 5 C pz
104 -0.369154 4 C pz 75 -0.362415 3 C pz
191 -0.318669 7 C pz 162 -0.315346 6 C pz
38 0.260763 2 C pz 125 0.260984 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.201137D-02
MO Center= 4.1D-02, -2.8D+00, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.902607 2 C s 130 3.902581 5 C s
266 -3.162222 12 H s 276 -3.163025 13 H s
72 -2.871215 3 C s 101 -2.870799 4 C s
190 -1.943402 7 C py 161 -1.895384 6 C py
160 1.770661 6 C px 189 -1.714867 7 C px
Vector 35 Occ=0.000000D+00 E= 1.670805D-02
MO Center= -3.1D-02, 2.0D+00, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.155602 6 C s 188 5.152174 7 C s
72 -4.173671 3 C s 101 -4.175398 4 C s
132 2.960272 5 C py 43 -2.940201 2 C s
130 -2.938916 5 C s 45 2.903170 2 C py
246 2.675384 10 H s 256 2.674313 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796803D-02
MO Center= 1.7D-02, -1.2D+00, 2.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.619244 6 C px 189 5.532714 7 C px
266 -5.373790 12 H s 276 5.373119 13 H s
246 -4.780462 10 H s 256 4.780557 11 H s
45 -4.235740 2 C py 132 4.249769 5 C py
73 -3.816351 3 C px 102 -3.723095 4 C px
Vector 37 Occ=0.000000D+00 E= 5.216989D-02
MO Center= -2.3D-03, 1.3D-01, -2.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.549187 2 C s 130 15.548078 5 C s
159 -14.062961 6 C s 188 -14.052638 7 C s
44 6.844092 2 C px 131 -6.728125 5 C px
132 -4.015309 5 C py 45 -3.821507 2 C py
161 -3.430498 6 C py 190 -3.420723 7 C py
Vector 38 Occ=0.000000D+00 E= 5.827419D-02
MO Center= -1.0D-02, 6.4D-01, -1.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.830332 10 H s 256 -5.830029 11 H s
72 -4.786983 3 C s 101 4.786215 4 C s
74 -4.473676 3 C py 103 4.428330 4 C py
266 -3.426229 12 H s 276 3.425774 13 H s
43 -3.184257 2 C s 130 3.187586 5 C s
Vector 39 Occ=0.000000D+00 E= 6.521636D-02
MO Center= -1.2D-02, 6.6D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.402992 4 C pz 75 0.398443 3 C pz
43 -0.322373 2 C s 130 -0.321254 5 C s
159 0.245126 6 C s 71 -0.240707 3 C pz
100 -0.240453 4 C pz 46 0.238102 2 C pz
188 0.235645 7 C s 133 0.216058 5 C pz
Vector 40 Occ=0.000000D+00 E= 8.450722D-02
MO Center= -2.3D-02, 1.1D+00, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.888228 3 C s 101 -6.859962 4 C s
43 6.690077 2 C s 130 6.705746 5 C s
159 5.118909 6 C s 188 5.129475 7 C s
45 5.085618 2 C py 132 5.047363 5 C py
103 2.906837 4 C py 74 2.860902 3 C py
Vector 41 Occ=0.000000D+00 E= 8.478435D-02
MO Center= -2.5D-03, 3.9D-01, 8.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.480199 3 C pz 104 -1.447452 4 C pz
162 -0.740117 6 C pz 191 0.741060 7 C pz
101 0.500548 4 C s 43 -0.433802 2 C s
102 -0.362620 4 C px 129 0.332892 5 C pz
42 -0.331231 2 C pz 45 -0.330006 2 C py
Vector 42 Occ=0.000000D+00 E= 8.704881D-02
MO Center= 7.5D-03, -6.0D-01, -1.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.714274 3 C pz 104 0.699923 4 C pz
162 -0.691519 6 C pz 191 -0.687308 7 C pz
158 0.235708 6 C pz 187 0.235461 7 C pz
46 -0.219796 2 C pz 133 -0.204802 5 C pz
43 0.198317 2 C s 130 0.178250 5 C s
Vector 43 Occ=0.000000D+00 E= 9.031262D-02
MO Center= -1.9D-02, 1.3D+00, -4.1D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.326674 6 C s 188 -8.310277 7 C s
73 7.173685 3 C px 102 7.198596 4 C px
189 -6.693090 7 C px 160 -6.546773 6 C px
72 6.494681 3 C s 101 -6.506396 4 C s
161 -4.943513 6 C py 190 4.763381 7 C py
Vector 44 Occ=0.000000D+00 E= 1.047852D-01
MO Center= 1.5D-02, -1.0D+00, 9.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.821520 2 C s 130 19.817240 5 C s
72 -11.762787 3 C s 101 -11.760644 4 C s
159 -7.335612 6 C s 188 -7.328109 7 C s
131 -6.741335 5 C px 44 6.693973 2 C px
190 -5.146240 7 C py 161 -5.110569 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106125D-01
MO Center= -3.5D-02, 2.2D+00, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.097958 2 C s 130 26.090161 5 C s
159 -19.760372 6 C s 188 -19.744893 7 C s
44 7.855873 2 C px 131 -7.631005 5 C px
132 -7.582526 5 C py 45 -7.355101 2 C py
246 -6.670717 10 H s 256 -6.669646 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153356D-01
MO Center= -7.6D-03, 4.3D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.176516 3 C px 102 18.266741 4 C px
72 17.549180 3 C s 101 -17.554012 4 C s
43 11.784805 2 C s 130 -11.798730 5 C s
132 -9.837941 5 C py 45 9.783877 2 C py
189 -7.627433 7 C px 160 -7.587250 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214833D-01
MO Center= 3.4D-02, -2.4D+00, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.007209 6 C s 188 6.999871 7 C s
266 -5.685168 12 H s 276 -5.688119 13 H s
160 5.186173 6 C px 189 -5.098594 7 C px
43 -4.823392 2 C s 130 -4.821988 5 C s
103 -3.295926 4 C py 74 -3.271679 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302379D-01
MO Center= 8.5D-04, -7.2D-02, 8.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.223013 2 C pz 133 3.218550 5 C pz
162 -1.565550 6 C pz 191 -1.562624 7 C pz
75 -1.536210 3 C pz 104 -1.542020 4 C pz
131 0.388700 5 C px 44 0.355994 2 C px
42 -0.326436 2 C pz 129 -0.326598 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360436D-01
MO Center= 2.7D-03, -1.8D-01, -3.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.858542 3 C pz 104 -2.826385 4 C pz
191 -1.911361 7 C pz 162 1.873258 6 C pz
46 -0.770455 2 C pz 133 0.771680 5 C pz
102 -0.493602 4 C px 160 0.392715 6 C px
71 -0.385428 3 C pz 100 0.385290 4 C pz
Vector 50 Occ=0.000000D+00 E= 1.374512D-01
MO Center= 1.3D-03, -1.1D-01, -1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.451444 5 C py 45 2.422746 2 C py
43 -1.828265 2 C s 130 -1.827511 5 C s
73 1.749847 3 C px 102 -1.699328 4 C px
72 1.615080 3 C s 101 1.610573 4 C s
103 -1.583931 4 C py 74 -1.537172 3 C py
Vector 51 Occ=0.000000D+00 E= 1.394132D-01
MO Center= -1.3D-02, 8.2D-01, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.654172 3 C s 101 25.643878 4 C s
43 -21.411191 2 C s 130 -21.408267 5 C s
45 -10.804382 2 C py 132 -10.849203 5 C py
159 -8.464640 6 C s 188 -8.478644 7 C s
102 7.303322 4 C px 73 -7.172343 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413991D-01
MO Center= -5.0D-03, 2.8D-01, -8.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.464534 6 C px 189 -14.316627 7 C px
45 13.361918 2 C py 132 -13.337023 5 C py
73 11.599232 3 C px 102 11.323950 4 C px
159 11.083115 6 C s 188 -11.069772 7 C s
246 8.899627 10 H s 256 -8.898203 11 H s
Vector 53 Occ=0.000000D+00 E= 1.462087D-01
MO Center= 1.6D-04, -5.6D-02, -7.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.201677 2 C pz 133 -5.188757 5 C pz
162 4.423264 6 C pz 191 -4.360507 7 C pz
75 -4.236692 3 C pz 104 4.186613 4 C pz
189 -0.779467 7 C px 102 0.706994 4 C px
131 -0.665058 5 C px 44 0.551104 2 C px
Vector 54 Occ=0.000000D+00 E= 1.550293D-01
MO Center= 2.6D-02, -1.7D+00, 2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.317722 3 C s 101 -17.319798 4 C s
160 -15.975626 6 C px 189 -15.896803 7 C px
102 15.463245 4 C px 73 15.238517 3 C px
159 11.933192 6 C s 188 -11.907525 7 C s
132 -10.937022 5 C py 45 10.873097 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603785D-01
MO Center= -6.2D-03, 4.0D-01, -8.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.303484 2 C s 130 -24.294866 5 C s
159 -17.555946 6 C s 188 17.547979 7 C s
189 11.071764 7 C px 160 10.797658 6 C px
72 9.382471 3 C s 101 -9.383343 4 C s
161 9.055372 6 C py 190 -8.756197 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774269D-01
MO Center= 5.8D-03, -4.4D-01, -1.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.154254 3 C s 101 36.152993 4 C s
159 -30.885993 6 C s 188 -30.869126 7 C s
45 -21.094637 2 C py 132 -20.900520 5 C py
189 12.290348 7 C px 160 -12.166915 6 C px
74 -8.379677 3 C py 103 -8.219671 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899759D-01
MO Center= 1.5D-03, -2.1D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.930609 6 C pz 191 -4.862398 7 C pz
104 4.630465 4 C pz 75 -4.530330 3 C pz
46 4.455798 2 C pz 133 -4.477374 5 C pz
73 -0.911298 3 C px 189 -0.862637 7 C px
43 -0.837101 2 C s 130 0.757351 5 C s
Vector 58 Occ=0.000000D+00 E= 1.945902D-01
MO Center= -1.3D-02, 8.1D-01, -1.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.584596 3 C s 101 48.610556 4 C s
159 -41.486627 6 C s 188 -41.480281 7 C s
132 -29.590996 5 C py 45 -29.399086 2 C py
102 16.001243 4 C px 73 -15.858144 3 C px
161 -8.943688 6 C py 190 -8.767942 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958584D-01
MO Center= 4.7D-03, -2.8D-01, 3.6D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.836002 2 C s 130 -52.804625 5 C s
72 31.965292 3 C s 101 -31.966786 4 C s
102 31.009937 4 C px 73 30.645543 3 C px
159 -19.831911 6 C s 188 19.806466 7 C s
189 15.010978 7 C px 160 14.651815 6 C px
Vector 60 Occ=0.000000D+00 E= 2.082951D-01
MO Center= -4.0D-03, 5.2D-02, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.223199 2 C s 130 69.211134 5 C s
159 -32.859950 6 C s 188 -32.773589 7 C s
72 -31.303202 3 C s 101 -31.230028 4 C s
44 18.636027 2 C px 131 -18.599005 5 C px
103 11.372974 4 C py 74 11.297365 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126723D-01
MO Center= 9.2D-03, -6.1D-01, 4.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.866434 6 C s 188 -43.899687 7 C s
189 -37.555367 7 C px 160 -37.202784 6 C px
45 27.014893 2 C py 132 -27.095689 5 C py
43 -23.849986 2 C s 130 23.929628 5 C s
72 22.004826 3 C s 101 -22.042055 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227802D-01
MO Center= -7.1D-03, 5.1D-01, -2.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.250662 3 C s 101 -25.321515 4 C s
189 -22.681133 7 C px 160 -22.447822 6 C px
159 21.180838 6 C s 188 -21.010958 7 C s
102 18.239242 4 C px 73 17.940790 3 C px
45 16.502506 2 C py 132 -16.217779 5 C py
Vector 63 Occ=0.000000D+00 E= 2.265957D-01
MO Center= 2.3D-02, -5.7D-02, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.071835 7 C s 159 8.815523 6 C s
130 -5.223790 5 C s 43 -5.035540 2 C s
132 4.030568 5 C py 45 3.832430 2 C py
72 -3.201405 3 C s 101 -3.030277 4 C s
133 -2.612988 5 C pz 46 -2.291176 2 C pz
Vector 64 Occ=0.000000D+00 E= 2.318019D-01
MO Center= -1.8D-02, 4.2D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 62.847739 6 C s 188 62.858638 7 C s
43 -48.657472 2 C s 130 -48.619209 5 C s
132 24.372372 5 C py 45 23.932441 2 C py
44 -13.533289 2 C px 131 12.893959 5 C px
161 12.284927 6 C py 190 12.011578 7 C py
Vector 65 Occ=0.000000D+00 E= 2.560518D-01
MO Center= -1.4D-02, 9.3D-01, -3.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.128556 3 C s 101 -44.112556 4 C s
102 37.522670 4 C px 73 36.990968 3 C px
189 -23.313696 7 C px 159 23.113320 6 C s
188 -23.105841 7 C s 160 -22.925871 6 C px
45 21.864882 2 C py 132 -21.738161 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631355D-01
MO Center= 3.0D-03, -1.7D-01, 3.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.999349 6 C s 188 28.970618 7 C s
43 -16.870469 2 C s 130 -16.875541 5 C s
72 -16.547809 3 C s 101 -16.583212 4 C s
45 15.166186 2 C py 132 15.229722 5 C py
189 -7.152908 7 C px 160 6.953034 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741479D-01
MO Center= 7.5D-03, -5.5D-01, 2.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.360151 3 C s 101 11.371095 4 C s
159 -10.989499 6 C s 188 -10.995292 7 C s
160 -8.881678 6 C px 189 8.738474 7 C px
73 -7.117610 3 C px 45 -7.080489 2 C py
102 7.017046 4 C px 132 -7.041306 5 C py
Vector 68 Occ=0.000000D+00 E= 2.839914D-01
MO Center= -1.6D-02, 1.1D+00, -8.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 33.984209 4 C px 73 33.666053 3 C px
72 30.273938 3 C s 101 -30.352450 4 C s
43 20.090215 2 C s 130 -20.024918 5 C s
45 18.887039 2 C py 132 -18.932596 5 C py
159 11.878572 6 C s 188 -11.856414 7 C s
Vector 69 Occ=0.000000D+00 E= 2.855110D-01
MO Center= -5.5D-03, 7.0D-02, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.326593 3 C px 102 10.740788 4 C px
72 10.136408 3 C s 101 -9.753849 4 C s
132 -6.471573 5 C py 45 6.279486 2 C py
130 -5.764503 5 C s 43 5.455592 2 C s
133 5.055951 5 C pz 46 -4.876763 2 C pz
Vector 70 Occ=0.000000D+00 E= 2.971790D-01
MO Center= 6.2D-03, -5.5D-01, 9.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.500450 3 C s 101 41.434188 4 C s
159 -33.046208 6 C s 188 -32.832222 7 C s
45 -25.405152 2 C py 132 -25.249510 5 C py
130 -12.509122 5 C s 43 -12.250212 2 C s
189 11.087378 7 C px 160 -10.884216 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981458D-01
MO Center= -3.7D-03, 5.4D-01, -2.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.637603 2 C s 130 -41.549391 5 C s
188 30.265521 7 C s 159 -30.052075 6 C s
189 22.892169 7 C px 160 22.488785 6 C px
74 19.058471 3 C py 103 -18.781477 4 C py
161 15.954021 6 C py 190 -15.316747 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071714D-01
MO Center= 2.1D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.019699 6 C px 189 -40.035458 7 C px
72 37.125083 3 C s 101 -37.136376 4 C s
73 35.343624 3 C px 102 35.510137 4 C px
159 35.164438 6 C s 188 -35.142853 7 C s
45 32.199355 2 C py 132 -32.177671 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293238D-01
MO Center= -1.6D-03, 1.7D-01, 8.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.236706 6 C s 188 22.236891 7 C s
43 -16.111617 2 C s 130 -16.116277 5 C s
132 12.910060 5 C py 45 12.660442 2 C py
72 -9.555359 3 C s 101 -9.558985 4 C s
44 -8.475813 2 C px 73 8.177253 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452491D-01
MO Center= 1.7D-02, -1.1D+00, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.971200 2 C s 130 -22.031644 5 C s
159 -21.393601 6 C s 188 21.419317 7 C s
189 16.966469 7 C px 160 16.558224 6 C px
161 13.805760 6 C py 190 -13.335478 7 C py
74 -7.986192 3 C py 103 8.018023 4 C py
Vector 75 Occ=0.000000D+00 E= 3.548233D-01
MO Center= 2.0D-02, -3.1D-01, 2.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.345802 5 C s 188 -25.096903 7 C s
160 -22.337481 6 C px 189 -22.348033 7 C px
159 20.816140 6 C s 43 -17.555668 2 C s
132 -11.341154 5 C py 45 10.826513 2 C py
276 -6.357131 13 H s 266 5.941127 12 H s
Vector 76 Occ=0.000000D+00 E= 3.549692D-01
MO Center= -2.3D-02, 3.6D-01, -6.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.733213 2 C s 130 64.785442 5 C s
159 -33.802086 6 C s 188 -30.717128 7 C s
72 -22.063105 3 C s 101 -21.674421 4 C s
44 14.033812 2 C px 131 -13.386306 5 C px
161 -9.834182 6 C py 190 -9.806558 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592439D-01
MO Center= -2.7D-03, 4.2D-02, 5.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.233457 3 C px 102 12.152345 4 C px
72 11.807915 3 C s 101 -11.798292 4 C s
130 -10.497240 5 C s 43 10.413853 2 C s
14 -9.878850 1 O s 217 9.873603 8 O s
132 -8.590229 5 C py 45 8.495493 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637841D-01
MO Center= 3.3D-03, 5.9D-02, -5.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.758845 8 O s 14 5.729074 1 O s
72 5.010001 3 C s 101 4.972005 4 C s
44 4.889447 2 C px 131 -4.826662 5 C px
73 -4.309631 3 C px 102 4.323332 4 C px
130 -2.931436 5 C s 43 -2.893119 2 C s
Vector 79 Occ=0.000000D+00 E= 3.918050D-01
MO Center= 1.3D-02, -8.3D-01, 7.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.284026 6 C s 188 31.247808 7 C s
72 -18.104189 3 C s 101 -18.106912 4 C s
43 -17.210335 2 C s 130 -17.178321 5 C s
132 16.924831 5 C py 45 16.753790 2 C py
161 10.508410 6 C py 190 10.503210 7 C py
Vector 80 Occ=0.000000D+00 E= 4.218740D-01
MO Center= 4.1D-03, -2.8D-02, 1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.782592 2 C s 130 -44.733228 5 C s
159 -23.094896 6 C s 188 23.030490 7 C s
72 21.108003 3 C s 101 -21.087473 4 C s
189 19.360710 7 C px 160 18.991981 6 C px
102 18.558738 4 C px 73 18.200958 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285142D-01
MO Center= 2.9D-03, -4.1D-01, 4.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.339372 3 C s 101 15.407425 4 C s
188 -13.335457 7 C s 159 -13.266981 6 C s
132 -10.916840 5 C py 45 -10.715013 2 C py
14 7.768274 1 O s 44 7.770501 2 C px
217 7.741354 8 O s 131 -7.424103 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474721D-01
MO Center= -1.2D-02, 7.2D-01, -1.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.857241 6 C s 188 21.868729 7 C s
72 -17.482215 3 C s 101 -17.498148 4 C s
132 11.512206 5 C py 45 11.357374 2 C py
68 6.242362 3 C s 97 6.240255 4 C s
44 -5.502927 2 C px 73 5.418852 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754674D-01
MO Center= -9.8D-03, 5.6D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.364864 3 C s 97 -8.368258 4 C s
72 -7.655556 3 C s 101 7.627624 4 C s
74 -7.533217 3 C py 103 7.487769 4 C py
159 -7.242340 6 C s 188 7.229958 7 C s
189 6.909398 7 C px 160 6.718886 6 C px
Vector 84 Occ=0.000000D+00 E= 4.811902D-01
MO Center= -1.6D-03, 3.9D-02, -1.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.063159 3 C s 101 30.070134 4 C s
43 -15.371316 2 C s 130 -15.366912 5 C s
45 -14.213667 2 C py 132 -14.113273 5 C py
159 -14.167108 6 C s 188 -14.169129 7 C s
102 6.305921 4 C px 73 -6.150582 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888189D-01
MO Center= 1.1D-03, 1.8D-01, 3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.458892 5 C pz 46 1.423998 2 C pz
101 -0.755150 4 C s 75 -0.692269 3 C pz
104 -0.673457 4 C pz 72 -0.646435 3 C s
162 -0.619025 6 C pz 191 -0.590384 7 C pz
220 -0.501867 8 O pz 17 -0.495585 1 O pz
Vector 86 Occ=0.000000D+00 E= 4.933477D-01
MO Center= -1.0D-02, 3.9D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.539416 2 C s 130 5.512529 5 C s
39 4.498863 2 C s 126 4.499625 5 C s
14 -4.298303 1 O s 217 -4.284301 8 O s
235 3.620177 9 H s 285 3.615080 14 H s
72 2.574400 3 C s 101 2.560591 4 C s
Vector 87 Occ=0.000000D+00 E= 5.048738D-01
MO Center= 6.3D-03, -5.2D-01, -8.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.263552 6 C s 188 -11.241129 7 C s
155 -8.678419 6 C s 184 8.681298 7 C s
43 -8.307665 2 C s 130 8.297650 5 C s
161 -6.458143 6 C py 190 6.321580 7 C py
68 5.440867 3 C s 97 -5.440290 4 C s
center of mass
--------------
x = -0.00022806 y = -0.02476978 z = -0.00484846
moments of inertia (a.u.)
------------------
334.966343613465 -11.705935873970 138.901881345540
-11.705935873970 1217.554126347710 5.773666780718
138.901881345540 5.773666780718 1520.273935203755
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.016597 0.011864 0.011864 -0.040326
1 0 1 0 1.017751 0.435538 0.435538 0.146676
1 0 0 1 -0.027890 0.150049 0.150049 -0.327989
2 2 0 0 -33.313458 -339.608777 -339.608777 645.904097
2 1 1 0 -0.067325 -3.006646 -3.006646 5.945966
2 1 0 1 -0.498896 37.094519 37.094519 -74.687935
2 0 2 0 -29.508776 -111.846372 -111.846372 194.183968
2 0 1 1 -0.127618 1.632463 1.632463 -3.392544
2 0 0 2 -37.459925 -23.068838 -23.068838 8.677752
Line search:
step= 1.00 grad=-7.7D-06 hess= 3.4D-06 energy= -382.822296 mode=accept
new step= 1.00 predicted energy= -382.822296
--------
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 O 8.0000 -2.74818392 -0.11229617 0.31994686
2 C 6.0000 -1.38620874 -0.02801389 0.15758554
3 C 6.0000 -0.71025644 1.18227709 0.06120243
4 C 6.0000 0.67304509 1.20132258 -0.09878152
5 C 6.0000 1.38579089 0.01016955 -0.16316775
6 C 6.0000 0.70627700 -1.20195116 -0.06989778
7 C 6.0000 -0.67067682 -1.22085521 0.08951457
8 O 8.0000 2.75074375 -0.03657789 -0.31581652
9 H 1.0000 -3.12654783 0.77086109 0.34250927
10 H 1.0000 -1.25643125 2.11646121 0.10926444
11 H 1.0000 1.19018931 2.15017921 -0.17371601
12 H 1.0000 1.26620251 -2.12457248 -0.12443912
13 H 1.0000 -1.20296178 -2.15849340 0.16175003
14 H 1.0000 3.09990512 0.85648051 -0.38070859
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.9036189629
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0403255213 0.1466756071 -0.3279888596
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42073E-07
Largest S eigenvalue : 5.78065E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.42D-07 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 8141.4
Time prior to 1st pass: 8141.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222956885 -7.28D+02 3.33D-06 3.24D-07 8236.7
d= 0,ls=0.0,diis 2 -382.8222955970 9.15D-08 2.22D-06 1.12D-06 8332.0
Total DFT energy = -382.822295597046
One electron energy = -1203.242154839929
Coulomb energy = 527.565606315831
Exchange-Corr. energy = -52.049366035881
Nuclear repulsion energy = 344.903618962933
Numeric. integr. density = 58.000004032249
Total iterative time = 190.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017921D+01
MO Center= 1.2D-02, -1.2D+00, 1.0D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.401303 7 C s 146 0.398042 6 C s
176 -0.321381 7 C s 147 0.318767 6 C s
Vector 9 Occ=2.000000D+00 E=-1.065754D+00
MO Center= -9.2D-02, 7.1D-02, 8.4D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.365364 1 O s 209 0.352480 8 O s
10 0.244758 1 O s 213 0.235648 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064714D+00
MO Center= 9.0D-02, 7.4D-02, -1.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.366635 8 O s 6 0.353782 1 O s
213 -0.259079 8 O s 10 0.250474 1 O s
Vector 11 Occ=2.000000D+00 E=-8.594941D-01
MO Center= -1.0D-03, 2.9D-02, -4.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209930 3 C s 93 0.209919 4 C s
151 0.205237 6 C s 180 0.205262 7 C s
35 0.185753 2 C s 122 0.185724 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620644D-01
MO Center= -1.2D-03, 3.0D-02, -5.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.250989 3 C s 93 0.251010 4 C s
151 -0.249836 6 C s 180 -0.249897 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427719D-01
MO Center= -1.1D-04, -1.5D-02, -3.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280899 2 C s 122 -0.280910 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400244D-01
MO Center= -5.2D-03, 2.7D-01, -7.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217273 3 C s 93 -0.217233 4 C s
151 0.167449 6 C s 180 -0.167298 7 C s
Vector 15 Occ=2.000000D+00 E=-6.257610D-01
MO Center= 2.6D-03, -1.5D-01, -1.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208898 2 C s 122 0.208891 5 C s
7 0.151544 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606682D-01
MO Center= -5.3D-03, 2.8D-01, -7.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166819 6 C s 188 0.166753 7 C s
Vector 17 Occ=2.000000D+00 E=-5.430555D-01
MO Center= 4.5D-03, -2.9D-01, 6.3D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187732 1 O px 210 0.184220 8 O px
151 0.174817 6 C s 180 -0.174830 7 C s
43 -0.164365 2 C s 130 0.164257 5 C s
73 -0.151685 3 C px 102 -0.152417 4 C px
Vector 18 Occ=2.000000D+00 E=-5.023739D-01
MO Center= -4.1D-03, 2.3D-01, -5.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176315 3 C px 94 -0.177023 4 C px
72 0.157459 3 C s 101 0.157481 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584052D-01
MO Center= -7.8D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164490 2 C s 122 -0.164504 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367939D-01
MO Center= -4.8D-03, 2.7D-01, -8.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150453 7 C py
Vector 21 Occ=2.000000D+00 E=-4.250028D-01
MO Center= -6.2D-04, -1.1D-02, -5.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.179455 8 O pz 9 0.178263 1 O pz
38 0.159293 2 C pz 125 0.158507 5 C pz
216 0.153709 8 O pz 13 0.152887 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.175348D-01
MO Center= 1.3D-02, -9.7D-01, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253996 6 C px 181 -0.251687 7 C px
148 0.179881 6 C px 177 -0.178442 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142498D-01
MO Center= 4.8D-03, -3.7D-01, 7.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191548 1 O py 211 -0.187654 8 O py
10 -0.168198 1 O s 213 0.168087 8 O s
Vector 24 Occ=2.000000D+00 E=-3.980329D-01
MO Center= 1.8D-03, -2.9D-02, -2.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.247813 1 O pz 212 -0.248482 8 O pz
13 0.217508 1 O pz 216 -0.218217 8 O pz
5 0.169524 1 O pz 208 -0.169984 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737623D-01
MO Center= -2.7D-03, 2.2D-01, -3.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271494 6 C s 188 0.271427 7 C s
8 0.194631 1 O py 72 -0.192692 3 C s
101 -0.192842 4 C s 211 0.190886 8 O py
65 0.165482 3 C px 94 -0.166095 4 C px
45 0.156813 2 C py 132 0.156990 5 C py
Vector 26 Occ=2.000000D+00 E=-3.508553D-01
MO Center= 1.5D-03, -1.1D-01, -3.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170637 2 C py 124 -0.170082 5 C py
Vector 27 Occ=2.000000D+00 E=-3.194118D-01
MO Center= -6.6D-04, 4.1D-02, -2.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235443 1 O pz 212 0.235652 8 O pz
13 0.214518 1 O pz 216 0.214713 8 O pz
5 0.161274 1 O pz 208 0.161420 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660000D-01
MO Center= 7.9D-04, -8.9D-02, -3.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207435 6 C pz 183 -0.207460 7 C pz
67 0.193882 3 C pz 96 0.193858 4 C pz
158 -0.169716 6 C pz 187 -0.169761 7 C pz
71 0.161801 3 C pz 100 0.161757 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152473D-01
MO Center= -4.9D-04, 1.9D-02, -2.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194816 2 C pz 125 0.194906 5 C pz
9 0.185810 1 O pz 212 -0.185856 8 O pz
13 0.182635 1 O pz 42 -0.182127 2 C pz
129 0.182499 5 C pz 216 -0.182614 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.442087D-02
MO Center= -1.2D-03, 3.5D-02, -6.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.551579 3 C pz 104 -0.547133 4 C pz
162 0.383691 6 C pz 191 -0.381391 7 C pz
71 0.301917 3 C pz 100 -0.301712 4 C pz
158 0.294002 6 C pz 187 -0.293340 7 C pz
154 0.203178 6 C pz 183 -0.203123 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.571756D-02
MO Center= -3.5D-02, 2.2D+00, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.623458 2 C s 130 3.622722 5 C s
246 -1.723996 10 H s 256 -1.723578 11 H s
103 1.244075 4 C py 74 1.234015 3 C py
72 -0.886836 3 C s 101 -0.886237 4 C s
131 -0.676840 5 C px 44 0.666751 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002674D-02
MO Center= -2.4D-02, 1.5D+00, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.925641 2 C s 130 -1.923105 5 C s
159 -1.433994 6 C s 188 1.431682 7 C s
246 -1.327247 10 H s 256 1.326963 11 H s
74 1.067828 3 C py 103 -1.068561 4 C py
236 -1.017244 9 H s 286 1.017459 14 H s
Vector 33 Occ=0.000000D+00 E= 5.518523D-03
MO Center= -4.0D-04, 3.8D-02, 9.0D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.587767 5 C pz 46 0.575487 2 C pz
42 0.438484 2 C pz 129 0.439151 5 C pz
104 -0.369153 4 C pz 75 -0.362257 3 C pz
191 -0.318534 7 C pz 162 -0.315347 6 C pz
38 0.260761 2 C pz 125 0.261008 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.201474D-02
MO Center= 4.2D-02, -2.8D+00, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.902900 2 C s 130 3.902601 5 C s
266 -3.162589 12 H s 276 -3.162594 13 H s
72 -2.872780 3 C s 101 -2.872185 4 C s
190 -1.943133 7 C py 161 -1.895517 6 C py
160 1.771180 6 C px 189 -1.714665 7 C px
Vector 35 Occ=0.000000D+00 E= 1.670576D-02
MO Center= -3.2D-02, 2.0D+00, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.154580 6 C s 188 5.152058 7 C s
72 -4.172378 3 C s 101 -4.174471 4 C s
132 2.960067 5 C py 43 -2.940650 2 C s
130 -2.940421 5 C s 45 2.902625 2 C py
246 2.674246 10 H s 256 2.674401 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796922D-02
MO Center= 1.6D-02, -1.2D+00, 2.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.618971 6 C px 189 5.532734 7 C px
266 -5.373222 12 H s 276 5.373102 13 H s
246 -4.781381 10 H s 256 4.780794 11 H s
45 -4.235779 2 C py 132 4.249592 5 C py
73 -3.816470 3 C px 102 -3.722685 4 C px
Vector 37 Occ=0.000000D+00 E= 5.216530D-02
MO Center= -2.2D-03, 1.3D-01, -3.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.547377 2 C s 130 15.545128 5 C s
159 -14.061883 6 C s 188 -14.051557 7 C s
44 6.843133 2 C px 131 -6.727516 5 C px
132 -4.015760 5 C py 45 -3.821161 2 C py
161 -3.429562 6 C py 190 -3.420479 7 C py
Vector 38 Occ=0.000000D+00 E= 5.827356D-02
MO Center= -1.1D-02, 6.4D-01, -1.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.829523 10 H s 256 -5.829212 11 H s
72 -4.787902 3 C s 101 4.785543 4 C s
74 -4.472782 3 C py 103 4.427882 4 C py
266 -3.426880 12 H s 276 3.426705 13 H s
43 -3.182573 2 C s 130 3.188371 5 C s
Vector 39 Occ=0.000000D+00 E= 6.521092D-02
MO Center= -1.1D-02, 6.6D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.403312 4 C pz 75 0.398402 3 C pz
43 -0.328400 2 C s 130 -0.327233 5 C s
159 0.249546 6 C s 71 -0.240695 3 C pz
100 -0.240484 4 C pz 188 0.240069 7 C s
46 0.238209 2 C pz 133 0.215781 5 C pz
Vector 40 Occ=0.000000D+00 E= 8.450456D-02
MO Center= -2.0D-02, 1.1D+00, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.881517 3 C s 101 -6.861721 4 C s
43 6.687849 2 C s 130 6.704683 5 C s
159 5.122522 6 C s 188 5.124026 7 C s
45 5.087376 2 C py 132 5.043445 5 C py
103 2.906080 4 C py 74 2.861360 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477940D-02
MO Center= -2.7D-03, 3.9D-01, 8.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.480429 3 C pz 104 -1.447175 4 C pz
162 -0.739953 6 C pz 191 0.741044 7 C pz
101 0.502110 4 C s 43 -0.437445 2 C s
102 -0.362407 4 C px 188 -0.333132 7 C s
42 -0.331225 2 C pz 129 0.332876 5 C pz
Vector 42 Occ=0.000000D+00 E= 8.704856D-02
MO Center= 7.5D-03, -6.0D-01, -1.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.713792 3 C pz 104 0.700484 4 C pz
162 -0.691312 6 C pz 191 -0.687296 7 C pz
158 0.235758 6 C pz 187 0.235437 7 C pz
46 -0.220047 2 C pz 133 -0.205075 5 C pz
43 0.198514 2 C s 130 0.178397 5 C s
Vector 43 Occ=0.000000D+00 E= 9.031033D-02
MO Center= -2.1D-02, 1.3D+00, -4.1D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.325228 6 C s 188 -8.311819 7 C s
73 7.174374 3 C px 102 7.197758 4 C px
189 -6.692583 7 C px 160 -6.547566 6 C px
72 6.497409 3 C s 101 -6.503346 4 C s
161 -4.943016 6 C py 190 4.763514 7 C py
Vector 44 Occ=0.000000D+00 E= 1.047863D-01
MO Center= 1.5D-02, -1.0D+00, 9.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.817070 2 C s 130 19.815803 5 C s
72 -11.764232 3 C s 101 -11.762523 4 C s
159 -7.330429 6 C s 188 -7.326132 7 C s
131 -6.740547 5 C px 44 6.693988 2 C px
190 -5.144761 7 C py 161 -5.110648 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106082D-01
MO Center= -3.5D-02, 2.2D+00, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.097210 2 C s 130 26.096831 5 C s
159 -19.762759 6 C s 188 -19.746336 7 C s
44 7.857760 2 C px 131 -7.631238 5 C px
132 -7.580432 5 C py 45 -7.356841 2 C py
246 -6.671686 10 H s 256 -6.669234 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153338D-01
MO Center= -7.9D-03, 4.3D-01, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.177525 3 C px 102 18.268124 4 C px
72 17.550502 3 C s 101 -17.554786 4 C s
43 11.790246 2 C s 130 -11.794490 5 C s
132 -9.840477 5 C py 45 9.783492 2 C py
189 -7.627594 7 C px 160 -7.588435 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214860D-01
MO Center= 3.5D-02, -2.4D+00, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.001708 6 C s 188 6.996762 7 C s
266 -5.686365 12 H s 276 -5.687021 13 H s
160 5.187244 6 C px 189 -5.096195 7 C px
43 -4.820162 2 C s 130 -4.820772 5 C s
103 -3.295554 4 C py 74 -3.271197 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302360D-01
MO Center= 1.0D-03, -7.2D-02, 7.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.222628 2 C pz 133 3.219003 5 C pz
162 -1.565960 6 C pz 191 -1.562343 7 C pz
75 -1.535469 3 C pz 104 -1.542706 4 C pz
131 0.389357 5 C px 44 0.355313 2 C px
42 -0.326405 2 C pz 129 -0.326558 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360412D-01
MO Center= 2.6D-03, -1.8D-01, -4.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.857993 3 C pz 104 -2.825942 4 C pz
191 -1.911450 7 C pz 162 1.874224 6 C pz
46 -0.770061 2 C pz 133 0.770701 5 C pz
102 -0.491681 4 C px 160 0.389745 6 C px
71 -0.385547 3 C pz 100 0.385355 4 C pz
Vector 50 Occ=0.000000D+00 E= 1.374493D-01
MO Center= 1.5D-03, -1.1D-01, 1.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.449416 5 C py 45 2.416568 2 C py
43 -1.838979 2 C s 130 -1.837477 5 C s
73 1.744742 3 C px 102 -1.698776 4 C px
72 1.623754 3 C s 101 1.623474 4 C s
103 -1.585924 4 C py 74 -1.538784 3 C py
Vector 51 Occ=0.000000D+00 E= 1.394115D-01
MO Center= -1.3D-02, 8.2D-01, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.660769 3 C s 101 25.640966 4 C s
43 -21.414852 2 C s 130 -21.408383 5 C s
132 -10.858338 5 C py 45 -10.799063 2 C py
159 -8.459153 6 C s 188 -8.486677 7 C s
102 7.311190 4 C px 73 -7.165586 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413984D-01
MO Center= -5.4D-03, 2.8D-01, -8.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.460760 6 C px 189 -14.314523 7 C px
45 13.363239 2 C py 132 -13.329059 5 C py
73 11.596642 3 C px 102 11.314676 4 C px
159 11.086120 6 C s 188 -11.065026 7 C s
246 8.901658 10 H s 256 -8.898051 11 H s
Vector 53 Occ=0.000000D+00 E= 1.462035D-01
MO Center= -6.8D-05, -5.5D-02, -7.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.201557 2 C pz 133 -5.188043 5 C pz
162 4.422243 6 C pz 191 -4.359341 7 C pz
75 -4.236952 3 C pz 104 4.186377 4 C pz
189 -0.780981 7 C px 102 0.708107 4 C px
131 -0.665119 5 C px 44 0.550895 2 C px
Vector 54 Occ=0.000000D+00 E= 1.550302D-01
MO Center= 2.6D-02, -1.7D+00, 2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.319624 3 C s 101 -17.323799 4 C s
160 -15.977068 6 C px 189 -15.899314 7 C px
102 15.466848 4 C px 73 15.242623 3 C px
159 11.933803 6 C s 188 -11.907821 7 C s
132 -10.940001 5 C py 45 10.876565 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603753D-01
MO Center= -6.3D-03, 4.0D-01, -8.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.298835 2 C s 130 -24.290206 5 C s
159 -17.555100 6 C s 188 17.540634 7 C s
189 11.067692 7 C px 160 10.794430 6 C px
72 9.385460 3 C s 101 -9.378954 4 C s
161 9.053715 6 C py 190 -8.756402 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774262D-01
MO Center= 5.8D-03, -4.4D-01, -1.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.147736 3 C s 101 36.141146 4 C s
159 -30.880356 6 C s 188 -30.861456 7 C s
45 -21.089142 2 C py 132 -20.895541 5 C py
189 12.289451 7 C px 160 -12.165482 6 C px
74 -8.376541 3 C py 103 -8.220761 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899697D-01
MO Center= 1.4D-03, -2.1D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.931320 6 C pz 191 -4.863290 7 C pz
104 4.630867 4 C pz 75 -4.530603 3 C pz
46 4.456534 2 C pz 133 -4.477978 5 C pz
73 -0.912415 3 C px 189 -0.862669 7 C px
43 -0.838274 2 C s 130 0.758314 5 C s
Vector 58 Occ=0.000000D+00 E= 1.945860D-01
MO Center= -1.3D-02, 8.1D-01, -1.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.568901 3 C s 101 48.629373 4 C s
159 -41.482159 6 C s 188 -41.501231 7 C s
132 -29.589837 5 C py 45 -29.406609 2 C py
102 15.987483 4 C px 73 -15.874770 3 C px
161 -8.952451 6 C py 190 -8.762358 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958587D-01
MO Center= 5.1D-03, -2.8D-01, 3.6D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.841675 2 C s 130 -52.800801 5 C s
72 31.989195 3 C s 101 -31.947320 4 C s
102 31.019268 4 C px 73 30.639048 3 C px
159 -19.854538 6 C s 188 19.782283 7 C s
189 15.013031 7 C px 160 14.647722 6 C px
Vector 60 Occ=0.000000D+00 E= 2.082925D-01
MO Center= -3.7D-03, 5.2D-02, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.210157 2 C s 130 69.214884 5 C s
159 -32.841536 6 C s 188 -32.772192 7 C s
72 -31.310044 3 C s 101 -31.235648 4 C s
44 18.631547 2 C px 131 -18.599208 5 C px
103 11.375977 4 C py 74 11.295225 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126707D-01
MO Center= 9.0D-03, -6.1D-01, 4.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.873740 6 C s 188 -43.886244 7 C s
189 -37.551394 7 C px 160 -37.199877 6 C px
45 27.013407 2 C py 132 -27.091002 5 C py
43 -23.869064 2 C s 130 23.911713 5 C s
72 22.006077 3 C s 101 -22.031605 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227723D-01
MO Center= -7.9D-03, 5.1D-01, -2.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.250807 3 C s 101 -25.319240 4 C s
189 -22.687336 7 C px 160 -22.455998 6 C px
159 21.165926 6 C s 188 -21.043398 7 C s
102 18.243383 4 C px 73 17.934884 3 C px
45 16.497672 2 C py 132 -16.229593 5 C py
Vector 63 Occ=0.000000D+00 E= 2.265951D-01
MO Center= 2.4D-02, -5.7D-02, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.049258 7 C s 159 8.798091 6 C s
130 -5.206716 5 C s 43 -5.017931 2 C s
132 4.021279 5 C py 45 3.827478 2 C py
72 -3.196167 3 C s 101 -3.031981 4 C s
133 -2.613294 5 C pz 46 -2.291040 2 C pz
Vector 64 Occ=0.000000D+00 E= 2.317985D-01
MO Center= -1.8D-02, 4.2D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 62.855730 6 C s 188 62.859093 7 C s
43 -48.662894 2 C s 130 -48.626397 5 C s
132 24.370187 5 C py 45 23.936335 2 C py
44 -13.534345 2 C px 131 12.896459 5 C px
161 12.284428 6 C py 190 12.014748 7 C py
Vector 65 Occ=0.000000D+00 E= 2.560465D-01
MO Center= -1.4D-02, 9.3D-01, -3.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.117402 3 C s 101 -44.116211 4 C s
102 37.515862 4 C px 73 36.988572 3 C px
189 -23.314249 7 C px 159 23.122506 6 C s
188 -23.092725 7 C s 160 -22.922292 6 C px
45 21.868407 2 C py 132 -21.729130 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631295D-01
MO Center= 3.0D-03, -1.7D-01, 3.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.987718 6 C s 188 28.982005 7 C s
43 -16.871961 2 C s 130 -16.883123 5 C s
72 -16.553218 3 C s 101 -16.570295 4 C s
45 15.159019 2 C py 132 15.234589 5 C py
189 -7.141836 7 C px 160 6.961862 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741458D-01
MO Center= 7.6D-03, -5.5D-01, 2.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.362156 3 C s 101 11.375051 4 C s
159 -10.995074 6 C s 188 -10.999097 7 C s
160 -8.882050 6 C px 189 8.740491 7 C px
45 -7.083180 2 C py 73 -7.118276 3 C px
102 7.016971 4 C px 132 -7.043526 5 C py
Vector 68 Occ=0.000000D+00 E= 2.839864D-01
MO Center= -1.5D-02, 1.1D+00, -8.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 33.996323 4 C px 73 33.680596 3 C px
72 30.279090 3 C s 101 -30.374599 4 C s
43 20.096575 2 C s 130 -20.017624 5 C s
45 18.901800 2 C py 132 -18.939485 5 C py
159 11.895039 6 C s 188 -11.866575 7 C s
Vector 69 Occ=0.000000D+00 E= 2.855107D-01
MO Center= -6.0D-03, 7.0D-02, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.318156 3 C px 102 10.731335 4 C px
72 10.125277 3 C s 101 -9.749215 4 C s
132 -6.466605 5 C py 45 6.277593 2 C py
130 -5.753168 5 C s 43 5.449257 2 C s
133 5.056004 5 C pz 46 -4.877649 2 C pz
Vector 70 Occ=0.000000D+00 E= 2.971768D-01
MO Center= 5.3D-03, -5.5D-01, 9.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.523344 3 C s 101 41.411728 4 C s
159 -33.062253 6 C s 188 -32.819193 7 C s
45 -25.400862 2 C py 132 -25.254550 5 C py
130 -12.542717 5 C s 43 -12.213627 2 C s
189 11.096289 7 C px 160 -10.875902 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981404D-01
MO Center= -3.3D-03, 5.4D-01, -2.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.648708 2 C s 130 -41.541655 5 C s
188 30.284912 7 C s 159 -30.029502 6 C s
189 22.883692 7 C px 160 22.494408 6 C px
74 19.063163 3 C py 103 -18.777654 4 C py
161 15.953931 6 C py 190 -15.315421 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071742D-01
MO Center= 2.1D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.015900 6 C px 189 -40.034256 7 C px
72 37.113623 3 C s 101 -37.137411 4 C s
73 35.339267 3 C px 102 35.502309 4 C px
159 35.169512 6 C s 188 -35.132713 7 C s
45 32.200179 2 C py 132 -32.169030 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293180D-01
MO Center= -1.1D-03, 1.7D-01, 7.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.239946 6 C s 188 22.228477 7 C s
43 -16.114175 2 C s 130 -16.105706 5 C s
132 12.909035 5 C py 45 12.660296 2 C py
72 -9.556414 3 C s 101 -9.559297 4 C s
44 -8.474643 2 C px 73 8.176771 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452486D-01
MO Center= 1.6D-02, -1.1D+00, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.954314 2 C s 130 -22.041046 5 C s
159 -21.378834 6 C s 188 21.425104 7 C s
189 16.961530 7 C px 160 16.553743 6 C px
161 13.807982 6 C py 190 -13.334062 7 C py
74 -7.989378 3 C py 103 8.015764 4 C py
Vector 75 Occ=0.000000D+00 E= 3.548177D-01
MO Center= 2.1D-02, -3.1D-01, 2.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.767523 5 C s 188 -25.299630 7 C s
160 -22.327634 6 C px 189 -22.342118 7 C px
159 20.599707 6 C s 43 -17.120082 2 C s
132 -11.357970 5 C py 45 10.803442 2 C py
276 -6.375275 13 H s 266 5.917955 12 H s
Vector 76 Occ=0.000000D+00 E= 3.549642D-01
MO Center= -2.3D-02, 3.6D-01, -6.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.842427 2 C s 130 64.614528 5 C s
159 -33.941041 6 C s 188 -30.546403 7 C s
72 -22.080468 3 C s 101 -21.638554 4 C s
44 14.059827 2 C px 131 -13.352229 5 C px
161 -9.826384 6 C py 190 -9.801429 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592400D-01
MO Center= 1.3D-04, 4.2D-02, 5.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.225366 3 C px 102 12.161414 4 C px
72 11.801593 3 C s 101 -11.805767 4 C s
43 10.442938 2 C s 130 -10.453484 5 C s
14 -9.875141 1 O s 217 9.874877 8 O s
132 -8.597505 5 C py 45 8.493222 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637760D-01
MO Center= -1.3D-03, 5.9D-02, -4.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.743225 1 O s 217 5.747961 8 O s
72 4.997308 3 C s 101 4.989849 4 C s
44 4.892981 2 C px 131 -4.817420 5 C px
73 -4.324174 3 C px 102 4.306081 4 C px
130 -2.940498 5 C s 43 -2.911456 2 C s
Vector 79 Occ=0.000000D+00 E= 3.918020D-01
MO Center= 1.3D-02, -8.3D-01, 7.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.285900 6 C s 188 31.252465 7 C s
72 -18.105383 3 C s 101 -18.101841 4 C s
43 -17.217995 2 C s 130 -17.182971 5 C s
132 16.927017 5 C py 45 16.752752 2 C py
161 10.509698 6 C py 190 10.503714 7 C py
Vector 80 Occ=0.000000D+00 E= 4.218692D-01
MO Center= 5.0D-03, -2.8D-02, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.782082 2 C s 130 -44.737864 5 C s
159 -23.100433 6 C s 188 23.026999 7 C s
72 21.115853 3 C s 101 -21.082239 4 C s
189 19.361421 7 C px 160 18.992454 6 C px
102 18.561941 4 C px 73 18.199263 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285114D-01
MO Center= 2.0D-03, -4.1D-01, 4.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.420076 4 C s 72 15.332908 3 C s
188 -13.350858 7 C s 159 -13.262653 6 C s
132 -10.917767 5 C py 45 -10.719080 2 C py
14 7.773037 1 O s 44 7.774738 2 C px
217 7.738841 8 O s 131 -7.423632 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474636D-01
MO Center= -1.2D-02, 7.2D-01, -1.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.854978 6 C s 188 21.864726 7 C s
72 -17.478932 3 C s 101 -17.495026 4 C s
132 11.509687 5 C py 45 11.355196 2 C py
68 6.240904 3 C s 97 6.240044 4 C s
44 -5.501059 2 C px 73 5.417280 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754562D-01
MO Center= -9.9D-03, 5.6D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.365611 3 C s 97 -8.367571 4 C s
72 -7.650363 3 C s 101 7.625619 4 C s
74 -7.532671 3 C py 103 7.486272 4 C py
159 -7.243528 6 C s 188 7.231093 7 C s
189 6.910982 7 C px 160 6.719260 6 C px
Vector 84 Occ=0.000000D+00 E= 4.811844D-01
MO Center= -1.7D-03, 4.0D-02, -1.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.065910 3 C s 101 30.070768 4 C s
43 -15.370809 2 C s 130 -15.369231 5 C s
45 -14.215000 2 C py 132 -14.114454 5 C py
159 -14.169789 6 C s 188 -14.170254 7 C s
102 6.306946 4 C px 73 -6.150897 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888065D-01
MO Center= 1.2D-03, 1.8D-01, 3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.459047 5 C pz 46 1.423911 2 C pz
101 -0.758709 4 C s 75 -0.692405 3 C pz
104 -0.673486 4 C pz 72 -0.649894 3 C s
162 -0.619138 6 C pz 191 -0.590166 7 C pz
220 -0.501843 8 O pz 17 -0.495608 1 O pz
Vector 86 Occ=0.000000D+00 E= 4.933416D-01
MO Center= -9.8D-03, 3.9D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.537182 2 C s 130 5.513978 5 C s
39 4.498516 2 C s 126 4.499262 5 C s
14 -4.298444 1 O s 217 -4.283859 8 O s
235 3.619771 9 H s 285 3.614875 14 H s
72 2.576597 3 C s 101 2.564748 4 C s
Vector 87 Occ=0.000000D+00 E= 5.048698D-01
MO Center= 6.4D-03, -5.2D-01, -8.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.263788 6 C s 188 -11.242248 7 C s
155 -8.676569 6 C s 184 8.681912 7 C s
43 -8.306417 2 C s 130 8.299133 5 C s
161 -6.458895 6 C py 190 6.321883 7 C py
68 5.440334 3 C s 97 -5.439528 4 C s
center of mass
--------------
x = -0.00022806 y = -0.02476978 z = -0.00484846
moments of inertia (a.u.)
------------------
334.966343613465 -11.705935873970 138.901881345540
-11.705935873970 1217.554126347710 5.773666780718
138.901881345540 5.773666780718 1520.273935203755
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.017118 0.011604 0.011604 -0.040326
1 0 1 0 1.017196 0.435260 0.435260 0.146676
1 0 0 1 -0.027558 0.150215 0.150215 -0.327989
2 2 0 0 -33.311645 -339.607871 -339.607871 645.904097
2 1 1 0 -0.066664 -3.006315 -3.006315 5.945966
2 1 0 1 -0.499139 37.094398 37.094398 -74.687935
2 0 2 0 -29.506936 -111.845452 -111.845452 194.183968
2 0 1 1 -0.127788 1.632378 1.632378 -3.392544
2 0 0 2 -37.459741 -23.068747 -23.068747 8.677752
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.193315 -0.212209 0.604612 0.000106 0.000069 0.000130
2 C -2.619555 -0.052939 0.297793 -0.000189 -0.000107 0.000005
3 C -1.342190 2.234180 0.115656 0.000415 0.000008 0.000019
4 C 1.271871 2.270170 -0.186670 -0.000419 -0.000019 0.000123
5 C 2.618765 0.019218 -0.308342 0.000168 -0.000059 -0.000050
6 C 1.334670 -2.271358 -0.132088 0.000066 0.000086 -0.000010
7 C -1.267395 -2.307082 0.169158 -0.000098 0.000151 -0.000001
8 O 5.198152 -0.069122 -0.596807 -0.000047 0.000057 0.000180
9 H -5.908319 1.456716 0.647249 -0.000001 -0.000015 -0.000045
10 H -2.374311 3.999532 0.206480 -0.000042 -0.000010 -0.000073
11 H 2.249132 4.063250 -0.328276 0.000034 0.000011 -0.000090
12 H 2.392776 -4.014860 -0.235156 -0.000098 -0.000092 -0.000062
13 H -2.273268 -4.078961 0.305663 0.000090 -0.000082 -0.000064
14 H 5.857971 1.618513 -0.719435 0.000014 0.000002 -0.000062
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.16 | 285.40 |
----------------------------------------
| WALL | 0.17 | 285.93 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -382.82229560 -4.2D-06 0.00027 0.00005 0.00428 0.01767 8656.7
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 1.37421 -0.00010
2 Stretch 1 9 0.96106 -0.00001
3 Stretch 2 3 1.38961 0.00006
4 Stretch 2 7 1.39266 -0.00005
5 Stretch 3 4 1.39265 -0.00027
6 Stretch 3 10 1.08320 0.00001
7 Stretch 4 5 1.38960 0.00005
8 Stretch 4 11 1.08323 0.00003
9 Stretch 5 6 1.39272 -0.00001
10 Stretch 5 8 1.37426 -0.00005
11 Stretch 6 7 1.38628 -0.00002
12 Stretch 6 12 1.08061 0.00003
13 Stretch 7 13 1.08061 0.00002
14 Stretch 8 14 0.96108 0.00001
15 Bend 1 2 3 122.93706 -0.00001
16 Bend 1 2 7 117.54595 0.00005
17 Bend 2 1 9 109.67012 0.00000
18 Bend 2 3 4 120.20180 0.00006
19 Bend 2 3 10 120.18500 -0.00005
20 Bend 2 7 6 120.28316 -0.00000
21 Bend 2 7 13 119.13387 0.00007
22 Bend 3 2 7 119.51699 -0.00004
23 Bend 3 4 5 120.20327 0.00005
24 Bend 3 4 11 119.61247 -0.00001
25 Bend 4 3 10 119.61318 -0.00001
26 Bend 4 5 6 119.51675 -0.00005
27 Bend 4 5 8 122.93899 -0.00000
28 Bend 5 4 11 120.18424 -0.00004
29 Bend 5 6 7 120.27762 -0.00002
30 Bend 5 6 12 119.13632 0.00008
31 Bend 5 8 14 109.67788 0.00002
32 Bend 6 5 8 117.54424 0.00006
33 Bend 6 7 13 120.58296 -0.00007
34 Bend 7 6 12 120.58603 -0.00006
35 Torsion 1 2 3 4 179.81000 -0.00002
36 Torsion 1 2 3 10 -0.24039 -0.00003
37 Torsion 1 2 7 6 -179.81887 0.00002
38 Torsion 1 2 7 13 0.23006 0.00002
39 Torsion 2 3 4 5 0.00763 -0.00000
40 Torsion 2 3 4 11 179.94874 -0.00001
41 Torsion 2 7 6 5 0.00793 0.00000
42 Torsion 2 7 6 12 -179.93020 0.00001
43 Torsion 3 2 1 9 0.64639 0.00002
44 Torsion 3 2 7 6 0.15907 0.00003
45 Torsion 3 2 7 13 -179.79200 0.00003
46 Torsion 3 4 5 6 0.15923 0.00003
47 Torsion 3 4 5 8 -179.79136 0.00003
48 Torsion 4 3 2 7 -0.16669 -0.00003
49 Torsion 4 5 6 7 -0.16711 -0.00003
50 Torsion 4 5 6 12 179.77191 -0.00003
51 Torsion 4 5 8 14 -0.87816 -0.00003
52 Torsion 5 4 3 10 -179.94227 0.00001
53 Torsion 5 6 7 13 179.95828 -0.00000
54 Torsion 6 5 4 11 -179.78154 0.00004
55 Torsion 6 5 8 14 179.17034 -0.00003
56 Torsion 7 2 1 9 -179.37648 0.00002
57 Torsion 7 2 3 10 179.78291 -0.00003
58 Torsion 7 6 5 8 179.78612 -0.00003
59 Torsion 8 5 4 11 0.26788 0.00003
60 Torsion 8 5 6 12 -0.27487 -0.00003
61 Torsion 10 3 4 11 -0.00116 -0.00000
62 Torsion 12 6 7 13 0.02015 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42605E-07
Largest S eigenvalue : 5.78050E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 8644.6
Time prior to 1st pass: 8644.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222932778 -7.28D+02 1.02D-04 2.39D-05 8739.8
d= 0,ls=0.0,diis 2 -382.8222969998 -3.72D-06 5.06D-06 4.34D-07 8835.1
d= 0,ls=0.0,diis 3 -382.8222970084 -8.60D-09 1.85D-06 3.13D-07 8930.3
Total DFT energy = -382.822297008422
One electron energy = -1203.225469863463
Coulomb energy = 527.557616821553
Exchange-Corr. energy = -52.049251591159
Nuclear repulsion energy = 344.894807624648
Numeric. integr. density = 58.000004000807
Total iterative time = 285.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017920D+01
MO Center= -1.5D-02, -1.2D+00, 1.4D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.409128 7 C s 146 0.389995 6 C s
176 -0.327650 7 C s 147 0.312320 6 C s
Vector 9 Occ=2.000000D+00 E=-1.065776D+00
MO Center= 7.0D-02, 7.3D-02, -1.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.364003 8 O s 6 0.353896 1 O s
213 0.243773 8 O s 10 0.236628 1 O s
Vector 10 Occ=2.000000D+00 E=-1.064737D+00
MO Center= -7.3D-02, 7.2D-02, 5.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.365266 1 O s 209 -0.355197 8 O s
10 0.258158 1 O s 213 -0.251417 8 O s
Vector 11 Occ=2.000000D+00 E=-8.594377D-01
MO Center= -7.2D-04, 2.9D-02, -4.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209944 3 C s 93 0.209976 4 C s
151 0.205218 6 C s 180 0.205198 7 C s
35 0.185734 2 C s 122 0.185787 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620294D-01
MO Center= -8.5D-04, 3.0D-02, -4.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.250955 3 C s 93 0.250985 4 C s
151 -0.249907 6 C s 180 -0.249878 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427472D-01
MO Center= -2.2D-04, -1.4D-02, -3.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280878 2 C s 122 -0.280878 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400475D-01
MO Center= -4.4D-03, 2.7D-01, -7.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217268 3 C s 93 -0.217226 4 C s
151 0.167345 6 C s 180 -0.167380 7 C s
Vector 15 Occ=2.000000D+00 E=-6.257399D-01
MO Center= 2.1D-03, -1.5D-01, -1.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208852 2 C s 122 0.208830 5 C s
7 0.151610 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606332D-01
MO Center= -4.2D-03, 2.8D-01, -7.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166583 6 C s 188 0.166550 7 C s
Vector 17 Occ=2.000000D+00 E=-5.430436D-01
MO Center= 3.3D-03, -2.9D-01, 1.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187768 1 O px 210 0.184203 8 O px
151 0.174877 6 C s 180 -0.174888 7 C s
43 -0.164247 2 C s 130 0.164295 5 C s
73 -0.151668 3 C px 102 -0.152369 4 C px
Vector 18 Occ=2.000000D+00 E=-5.023600D-01
MO Center= -3.8D-03, 2.3D-01, -6.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176367 3 C px 94 -0.177048 4 C px
72 0.157528 3 C s 101 0.157527 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584176D-01
MO Center= -7.9D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164536 2 C s 122 -0.164518 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367665D-01
MO Center= -4.5D-03, 2.7D-01, -8.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150507 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249730D-01
MO Center= 1.9D-03, -7.8D-03, -5.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.179742 8 O pz 9 0.178535 1 O pz
38 0.159294 2 C pz 125 0.158891 5 C pz
216 0.153982 8 O pz 13 0.153100 1 O pz
Vector 22 Occ=2.000000D+00 E=-4.175432D-01
MO Center= 1.4D-02, -9.7D-01, 1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.254086 6 C px 181 -0.252237 7 C px
148 0.179956 6 C px 177 -0.178808 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142488D-01
MO Center= 5.5D-03, -3.7D-01, 4.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191605 1 O py 211 -0.187773 8 O py
10 -0.168165 1 O s 213 0.168122 8 O s
Vector 24 Occ=2.000000D+00 E=-3.980456D-01
MO Center= -1.2D-03, -2.9D-02, -2.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248130 1 O pz 212 -0.248369 8 O pz
13 0.217795 1 O pz 216 -0.218098 8 O pz
5 0.169741 1 O pz 208 -0.169906 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737824D-01
MO Center= -3.4D-03, 2.2D-01, -4.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271487 6 C s 188 0.271506 7 C s
8 0.194715 1 O py 72 -0.192879 3 C s
101 -0.192965 4 C s 211 0.190898 8 O py
65 0.165431 3 C px 94 -0.166144 4 C px
45 0.156929 2 C py 132 0.157039 5 C py
Vector 26 Occ=2.000000D+00 E=-3.508477D-01
MO Center= 2.5D-04, -1.1D-01, -3.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170723 2 C py 124 -0.170067 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193976D-01
MO Center= -8.3D-04, 4.2D-02, -3.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235466 1 O pz 212 0.235567 8 O pz
13 0.214542 1 O pz 216 0.214641 8 O pz
5 0.161289 1 O pz 208 0.161361 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659764D-01
MO Center= 9.3D-04, -8.9D-02, -2.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207471 6 C pz 183 -0.207484 7 C pz
67 0.193843 3 C pz 96 0.193820 4 C pz
158 -0.169747 6 C pz 187 -0.169788 7 C pz
71 0.161782 3 C pz 100 0.161730 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152296D-01
MO Center= -7.8D-04, 2.0D-02, -2.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194837 2 C pz 125 0.194877 5 C pz
9 0.185837 1 O pz 212 -0.185813 8 O pz
13 0.182651 1 O pz 42 -0.182226 2 C pz
129 0.182409 5 C pz 216 -0.182591 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.443994D-02
MO Center= -1.1D-03, 3.5D-02, -5.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.551063 3 C pz 104 -0.547320 4 C pz
162 0.383219 6 C pz 191 -0.381790 7 C pz
71 0.301876 3 C pz 100 -0.301685 4 C pz
158 0.293914 6 C pz 187 -0.293425 7 C pz
154 0.203177 6 C pz 183 -0.203150 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.571789D-02
MO Center= -3.2D-02, 2.2D+00, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.622217 2 C s 130 3.623395 5 C s
246 -1.723526 10 H s 256 -1.724367 11 H s
103 1.244437 4 C py 74 1.233188 3 C py
72 -0.886053 3 C s 101 -0.884590 4 C s
131 -0.676557 5 C px 44 0.667226 2 C px
Vector 32 Occ=0.000000D+00 E=-1.003249D-02
MO Center= -2.7D-02, 1.5D+00, -3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.925352 2 C s 130 -1.920222 5 C s
159 -1.432119 6 C s 188 1.429941 7 C s
246 -1.328146 10 H s 256 1.326237 11 H s
74 1.068091 3 C py 103 -1.067722 4 C py
236 -1.017359 9 H s 286 1.017119 14 H s
Vector 33 Occ=0.000000D+00 E= 5.525240D-03
MO Center= -3.9D-04, 3.8D-02, -4.6D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.586004 5 C pz 46 0.577041 2 C pz
42 0.438585 2 C pz 129 0.439031 5 C pz
104 -0.368566 4 C pz 75 -0.363168 3 C pz
191 -0.318207 7 C pz 162 -0.315572 6 C pz
38 0.260795 2 C pz 125 0.260969 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.202348D-02
MO Center= 4.2D-02, -2.8D+00, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.897336 2 C s 130 3.896891 5 C s
266 -3.162952 12 H s 276 -3.162184 13 H s
72 -2.877851 3 C s 101 -2.876706 4 C s
190 -1.940921 7 C py 161 -1.893539 6 C py
160 1.773576 6 C px 189 -1.716260 7 C px
Vector 35 Occ=0.000000D+00 E= 1.671156D-02
MO Center= -3.2D-02, 2.0D+00, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.153716 6 C s 188 5.152558 7 C s
72 -4.171610 3 C s 101 -4.172917 4 C s
132 2.959573 5 C py 43 -2.943719 2 C s
130 -2.943771 5 C s 45 2.903144 2 C py
246 2.674307 10 H s 256 2.675005 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796529D-02
MO Center= 1.6D-02, -1.2D+00, 3.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.623049 6 C px 189 5.537048 7 C px
266 -5.371480 12 H s 276 5.371833 13 H s
246 -4.781207 10 H s 256 4.780374 11 H s
45 -4.238027 2 C py 132 4.252743 5 C py
73 -3.820493 3 C px 102 -3.726322 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217217D-02
MO Center= -1.6D-03, 1.3D-01, 3.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.539991 2 C s 130 15.537467 5 C s
159 -14.050930 6 C s 188 -14.044307 7 C s
44 6.842427 2 C px 131 -6.726071 5 C px
132 -4.011394 5 C py 45 -3.819005 2 C py
161 -3.426743 6 C py 190 -3.420032 7 C py
Vector 38 Occ=0.000000D+00 E= 5.826984D-02
MO Center= -1.1D-02, 6.4D-01, -1.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.827492 10 H s 256 -5.827472 11 H s
72 -4.779613 3 C s 101 4.777451 4 C s
74 -4.468163 3 C py 103 4.423514 4 C py
266 -3.426353 12 H s 276 3.426364 13 H s
43 -3.173073 2 C s 130 3.177830 5 C s
Vector 39 Occ=0.000000D+00 E= 6.521685D-02
MO Center= -1.1D-02, 6.6D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.402428 4 C pz 75 0.399872 3 C pz
71 -0.240696 3 C pz 100 -0.240562 4 C pz
46 0.234025 2 C pz 133 0.220145 5 C pz
43 -0.211146 2 C s 130 -0.204401 5 C s
159 0.172086 6 C s 188 0.164708 7 C s
Vector 40 Occ=0.000000D+00 E= 8.450135D-02
MO Center= -1.8D-02, 1.1D+00, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.871598 3 C s 101 -6.862309 4 C s
43 6.681289 2 C s 130 6.691520 5 C s
159 5.130485 6 C s 188 5.128354 7 C s
45 5.091618 2 C py 132 5.042136 5 C py
103 2.902521 4 C py 74 2.861427 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477415D-02
MO Center= -2.9D-03, 3.9D-01, 8.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.481006 3 C pz 104 -1.450862 4 C pz
162 -0.745209 6 C pz 191 0.740194 7 C pz
101 0.424975 4 C s 102 -0.340066 4 C px
42 -0.331738 2 C pz 129 0.332866 5 C pz
43 -0.329424 2 C s 159 -0.302256 6 C s
Vector 42 Occ=0.000000D+00 E= 8.705546D-02
MO Center= 8.2D-03, -6.0D-01, 7.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.711572 3 C pz 104 0.701740 4 C pz
162 -0.689477 6 C pz 191 -0.687790 7 C pz
158 0.235805 6 C pz 187 0.235422 7 C pz
46 -0.218251 2 C pz 133 -0.207267 5 C pz
71 -0.161984 3 C pz 100 -0.162201 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030674D-02
MO Center= -2.3D-02, 1.3D+00, -3.9D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.311365 6 C s 188 -8.308881 7 C s
73 7.177802 3 C px 102 7.200907 4 C px
189 -6.688754 7 C px 160 -6.546174 6 C px
72 6.500431 3 C s 101 -6.494942 4 C s
161 -4.941188 6 C py 190 4.760649 7 C py
Vector 44 Occ=0.000000D+00 E= 1.047900D-01
MO Center= 1.5D-02, -1.0D+00, 9.0D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.804567 2 C s 130 19.807342 5 C s
72 -11.768127 3 C s 101 -11.763047 4 C s
159 -7.318659 6 C s 188 -7.316626 7 C s
131 -6.737815 5 C px 44 6.692538 2 C px
190 -5.140149 7 C py 161 -5.105775 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106163D-01
MO Center= -3.5D-02, 2.2D+00, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.095608 2 C s 130 26.099474 5 C s
159 -19.759206 6 C s 188 -19.747622 7 C s
44 7.861157 2 C px 131 -7.634127 5 C px
132 -7.576393 5 C py 45 -7.359252 2 C py
246 -6.674892 10 H s 256 -6.672685 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153287D-01
MO Center= -8.1D-03, 4.3D-01, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.265697 4 C px 73 18.174678 3 C px
72 17.545891 3 C s 101 -17.542708 4 C s
43 11.791001 2 C s 130 -11.790557 5 C s
132 -9.842811 5 C py 45 9.779651 2 C py
160 -7.587211 6 C px 189 -7.625029 7 C px
Vector 47 Occ=0.000000D+00 E= 1.214883D-01
MO Center= 3.5D-02, -2.4D+00, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.996191 6 C s 188 6.997402 7 C s
266 -5.689069 12 H s 276 -5.687444 13 H s
160 5.194300 6 C px 189 -5.098346 7 C px
43 -4.804809 2 C s 130 -4.807390 5 C s
103 -3.290759 4 C py 74 -3.265377 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302390D-01
MO Center= 1.1D-03, -7.2D-02, 2.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.222931 2 C pz 133 3.217963 5 C pz
162 -1.564436 6 C pz 191 -1.563154 7 C pz
104 -1.541718 4 C pz 75 -1.533834 3 C pz
131 0.400024 5 C px 44 0.345390 2 C px
42 -0.326587 2 C pz 129 -0.326403 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360373D-01
MO Center= 2.4D-03, -1.8D-01, -2.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.858742 3 C pz 104 -2.821401 4 C pz
191 -1.915324 7 C pz 162 1.874691 6 C pz
46 -0.767976 2 C pz 133 0.767617 5 C pz
102 -0.506316 4 C px 160 0.404254 6 C px
71 -0.385701 3 C pz 100 0.385502 4 C pz
Vector 50 Occ=0.000000D+00 E= 1.374520D-01
MO Center= 1.5D-03, -1.1D-01, -7.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.447702 5 C py 45 2.411150 2 C py
43 -1.843809 2 C s 130 -1.842429 5 C s
73 1.738793 3 C px 102 -1.696599 4 C px
72 1.628083 3 C s 101 1.631754 4 C s
103 -1.585883 4 C py 74 -1.538224 3 C py
Vector 51 Occ=0.000000D+00 E= 1.394044D-01
MO Center= -1.3D-02, 8.2D-01, -1.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.659921 3 C s 101 25.646661 4 C s
43 -21.408220 2 C s 130 -21.404646 5 C s
45 -10.811607 2 C py 132 -10.855175 5 C py
159 -8.474311 6 C s 188 -8.490187 7 C s
102 7.305378 4 C px 73 -7.174402 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413904D-01
MO Center= -5.3D-03, 2.8D-01, -8.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.470858 6 C px 189 -14.325594 7 C px
45 13.365336 2 C py 132 -13.343761 5 C py
73 11.604565 3 C px 102 11.329693 4 C px
159 11.085800 6 C s 188 -11.075413 7 C s
246 8.899398 10 H s 256 -8.896688 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461908D-01
MO Center= -2.6D-04, -5.4D-02, -7.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.198896 2 C pz 133 -5.189573 5 C pz
162 4.410864 6 C pz 191 -4.364001 7 C pz
75 -4.231209 3 C pz 104 4.191457 4 C pz
189 -0.712541 7 C px 102 0.657169 4 C px
131 -0.644369 5 C px 44 0.566000 2 C px
Vector 54 Occ=0.000000D+00 E= 1.550260D-01
MO Center= 2.5D-02, -1.7D+00, 2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.307427 3 C s 101 -17.307372 4 C s
160 -15.978546 6 C px 189 -15.904494 7 C px
102 15.462564 4 C px 73 15.234285 3 C px
159 11.926317 6 C s 188 -11.914576 7 C s
132 -10.942317 5 C py 45 10.872994 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603811D-01
MO Center= -6.6D-03, 4.0D-01, -9.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.273559 2 C s 130 -24.265033 5 C s
159 -17.537918 6 C s 188 17.527374 7 C s
189 11.062595 7 C px 160 10.790132 6 C px
72 9.370726 3 C s 101 -9.367494 4 C s
161 9.051860 6 C py 190 -8.753955 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774222D-01
MO Center= 6.0D-03, -4.4D-01, -1.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.154155 3 C s 101 36.151521 4 C s
159 -30.892889 6 C s 188 -30.886896 7 C s
45 -21.103479 2 C py 132 -20.902170 5 C py
189 12.287064 7 C px 160 -12.164579 6 C px
74 -8.380799 3 C py 103 -8.217109 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899559D-01
MO Center= 1.7D-03, -2.1D-01, -9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.926939 6 C pz 191 -4.870637 7 C pz
104 4.618723 4 C pz 75 -4.538324 3 C pz
46 4.459038 2 C pz 133 -4.472957 5 C pz
73 -0.849518 3 C px 189 -0.806041 7 C px
43 -0.673549 2 C s 130 0.635729 5 C s
Vector 58 Occ=0.000000D+00 E= 1.945853D-01
MO Center= -1.2D-02, 8.1D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.570728 3 C s 101 48.586558 4 C s
159 -41.426225 6 C s 188 -41.428930 7 C s
132 -29.565931 5 C py 45 -29.380590 2 C py
102 15.994090 4 C px 73 -15.852987 3 C px
161 -8.931002 6 C py 190 -8.761341 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958597D-01
MO Center= 4.4D-03, -2.8D-01, 3.2D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.828091 2 C s 130 -52.796480 5 C s
72 31.957081 3 C s 101 -31.949159 4 C s
102 30.995122 4 C px 73 30.632351 3 C px
159 -19.833573 6 C s 188 19.797677 7 C s
189 15.022979 7 C px 160 14.657399 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083041D-01
MO Center= -2.7D-03, 5.3D-02, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.170609 2 C s 130 69.183688 5 C s
159 -32.767401 6 C s 188 -32.734640 7 C s
72 -31.315994 3 C s 101 -31.265051 4 C s
44 18.622395 2 C px 131 -18.595708 5 C px
103 11.381309 4 C py 74 11.298948 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126732D-01
MO Center= 8.9D-03, -6.1D-01, 4.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.864978 6 C s 188 -43.863218 7 C s
189 -37.558754 7 C px 160 -37.208309 6 C px
45 27.025881 2 C py 132 -27.104846 5 C py
43 -23.885725 2 C s 130 23.888550 5 C s
72 22.013617 3 C s 101 -22.017468 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227848D-01
MO Center= -8.2D-03, 5.1D-01, -5.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.210372 3 C s 101 -25.256798 4 C s
189 -22.651884 7 C px 160 -22.425302 6 C px
159 21.094857 6 C s 188 -21.016512 7 C s
102 18.216567 4 C px 73 17.902146 3 C px
45 16.466085 2 C py 132 -16.219034 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266058D-01
MO Center= 2.0D-02, -6.0D-02, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.117454 7 C s 159 7.976317 6 C s
130 -4.991829 5 C s 43 -4.858932 2 C s
132 3.503154 5 C py 45 3.386521 2 C py
133 -2.611276 5 C pz 72 -2.573702 3 C s
101 -2.486110 4 C s 46 -2.298685 2 C pz
Vector 64 Occ=0.000000D+00 E= 2.317697D-01
MO Center= -1.6D-02, 4.5D-02, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 62.976363 6 C s 188 62.988204 7 C s
43 -48.668850 2 C s 130 -48.653109 5 C s
132 24.434414 5 C py 45 24.024092 2 C py
44 -13.548581 2 C px 131 12.897381 5 C px
161 12.300734 6 C py 190 12.041238 7 C py
Vector 65 Occ=0.000000D+00 E= 2.560100D-01
MO Center= -1.3D-02, 9.3D-01, -4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.023064 3 C s 101 -44.021519 4 C s
102 37.438188 4 C px 73 36.913112 3 C px
189 -23.275396 7 C px 159 23.069919 6 C s
188 -23.044146 7 C s 160 -22.885577 6 C px
45 21.824779 2 C py 132 -21.685396 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631376D-01
MO Center= 2.9D-03, -1.7D-01, 1.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.995432 6 C s 188 29.005948 7 C s
43 -16.831757 2 C s 130 -16.845273 5 C s
72 -16.613709 3 C s 101 -16.615787 4 C s
45 15.182970 2 C py 132 15.257254 5 C py
189 -7.152032 7 C px 160 6.979019 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741158D-01
MO Center= 8.0D-03, -5.6D-01, 3.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.344298 3 C s 101 11.351132 4 C s
159 -10.931379 6 C s 188 -10.936063 7 C s
160 -8.872374 6 C px 189 8.732412 7 C px
73 -7.105143 3 C px 45 -7.051643 2 C py
102 7.007020 4 C px 132 -7.011484 5 C py
Vector 68 Occ=0.000000D+00 E= 2.840097D-01
MO Center= -1.7D-02, 1.2D+00, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 34.798304 4 C px 73 34.533738 3 C px
72 31.036309 3 C s 101 -31.096945 4 C s
43 20.422336 2 C s 130 -20.366819 5 C s
45 19.397239 2 C py 132 -19.452052 5 C py
159 12.322633 6 C s 188 -12.308433 7 C s
Vector 69 Occ=0.000000D+00 E= 2.854446D-01
MO Center= -3.7D-03, 1.2D-02, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.544211 3 C px 102 7.926832 4 C px
72 7.611666 3 C s 101 -7.320018 4 C s
133 5.118336 5 C pz 46 -4.985433 2 C pz
132 -4.777578 5 C py 45 4.632096 2 C py
130 -4.417272 5 C s 43 4.183113 2 C s
Vector 70 Occ=0.000000D+00 E= 2.971822D-01
MO Center= 6.7D-03, -5.5D-01, 8.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.525674 3 C s 101 41.465306 4 C s
159 -33.020727 6 C s 188 -32.910300 7 C s
45 -25.407054 2 C py 132 -25.282115 5 C py
130 -12.464318 5 C s 43 -12.305617 2 C s
189 11.062235 7 C px 160 -10.929371 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981502D-01
MO Center= -6.4D-03, 5.4D-01, -6.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.580644 2 C s 130 -41.526997 5 C s
159 -30.075351 6 C s 188 30.185386 7 C s
189 22.897959 7 C px 160 22.465838 6 C px
74 19.035140 3 C py 103 -18.778104 4 C py
161 15.947009 6 C py 190 -15.317883 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071406D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.043648 6 C px 189 -40.059394 7 C px
72 37.113424 3 C s 101 -37.119800 4 C s
73 35.347232 3 C px 102 35.510548 4 C px
159 35.172888 6 C s 188 -35.155331 7 C s
45 32.209836 2 C py 132 -32.190293 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293390D-01
MO Center= -1.3D-03, 1.7D-01, -5.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.265712 6 C s 188 22.245536 7 C s
43 -16.149154 2 C s 130 -16.132080 5 C s
132 12.909408 5 C py 45 12.673071 2 C py
72 -9.556797 3 C s 101 -9.561770 4 C s
44 -8.483978 2 C px 73 8.191472 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452620D-01
MO Center= 1.6D-02, -1.1D+00, 1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.973773 2 C s 130 -22.029832 5 C s
159 -21.360577 6 C s 188 21.396559 7 C s
189 16.946308 7 C px 160 16.537878 6 C px
161 13.809838 6 C py 190 -13.340760 7 C py
74 -7.980756 3 C py 103 8.012246 4 C py
Vector 75 Occ=0.000000D+00 E= 3.548215D-01
MO Center= 1.7D-02, -3.1D-01, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.390040 5 C s 188 -24.620412 7 C s
160 -22.365910 6 C px 189 -22.375383 7 C px
159 21.344798 6 C s 43 -18.653978 2 C s
132 -11.285613 5 C py 45 10.867623 2 C py
276 -6.302984 13 H s 266 5.985309 12 H s
Vector 76 Occ=0.000000D+00 E= 3.549651D-01
MO Center= -1.6D-02, 3.7D-01, -5.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.393717 2 C s 130 65.156645 5 C s
159 -33.448073 6 C s 188 -31.076767 7 C s
72 -22.038851 3 C s 101 -21.709517 4 C s
44 13.982605 2 C px 131 -13.457075 5 C px
161 -9.839280 6 C py 190 -9.822195 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592397D-01
MO Center= -1.7D-04, 4.0D-02, -3.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.229673 3 C px 102 12.180765 4 C px
72 11.787812 3 C s 101 -11.817361 4 C s
43 10.397175 2 C s 130 -10.301434 5 C s
14 -9.860356 1 O s 217 9.854258 8 O s
132 -8.642871 5 C py 45 8.527362 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637733D-01
MO Center= -4.1D-03, 5.9D-02, -4.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.773830 1 O s 217 5.757486 8 O s
72 5.010596 3 C s 101 5.023735 4 C s
44 4.858194 2 C px 131 -4.780661 5 C px
73 -4.319011 3 C px 102 4.281936 4 C px
43 -3.099307 2 C s 130 -3.080546 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918003D-01
MO Center= 1.3D-02, -8.3D-01, 7.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.242950 6 C s 188 31.226502 7 C s
72 -18.088206 3 C s 101 -18.082996 4 C s
43 -17.197365 2 C s 130 -17.176113 5 C s
132 16.912019 5 C py 45 16.742137 2 C py
161 10.504218 6 C py 190 10.500244 7 C py
Vector 80 Occ=0.000000D+00 E= 4.218998D-01
MO Center= 4.0D-03, -2.8D-02, 9.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.776641 2 C s 130 -44.759637 5 C s
159 -23.102043 6 C s 188 23.050035 7 C s
72 21.101226 3 C s 101 -21.064383 4 C s
189 19.388921 7 C px 160 19.017736 6 C px
102 18.544210 4 C px 73 18.182867 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285347D-01
MO Center= 3.1D-03, -4.1D-01, 4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.349988 3 C s 101 15.414466 4 C s
159 -13.252856 6 C s 188 -13.317498 7 C s
132 -10.914173 5 C py 45 -10.715133 2 C py
14 7.769807 1 O s 44 7.767685 2 C px
217 7.745577 8 O s 131 -7.423318 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474703D-01
MO Center= -1.2D-02, 7.2D-01, -1.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.855467 6 C s 188 21.855861 7 C s
72 -17.493481 3 C s 101 -17.500872 4 C s
132 11.510195 5 C py 45 11.360602 2 C py
68 6.242023 3 C s 97 6.242743 4 C s
44 -5.501310 2 C px 73 5.419055 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754356D-01
MO Center= -9.1D-03, 5.6D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.366221 3 C s 97 -8.366575 4 C s
72 -7.607070 3 C s 101 7.626238 4 C s
74 -7.528862 3 C py 103 7.473435 4 C py
159 -7.243866 6 C s 188 7.223415 7 C s
189 6.917353 7 C px 160 6.717203 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812111D-01
MO Center= -2.3D-03, 3.9D-02, -1.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.067952 3 C s 101 30.062945 4 C s
43 -15.384126 2 C s 130 -15.375051 5 C s
45 -14.209782 2 C py 132 -14.106667 5 C py
159 -14.146946 6 C s 188 -14.156606 7 C s
102 6.298932 4 C px 73 -6.148665 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888297D-01
MO Center= -2.5D-05, 1.8D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.457143 5 C pz 46 1.429142 2 C pz
75 -0.690915 3 C pz 104 -0.673622 4 C pz
101 -0.621275 4 C s 162 -0.616775 6 C pz
191 -0.591893 7 C pz 72 -0.540582 3 C s
220 -0.500344 8 O pz 17 -0.495810 1 O pz
Vector 86 Occ=0.000000D+00 E= 4.933300D-01
MO Center= -8.7D-03, 3.9D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.541573 2 C s 130 5.531027 5 C s
39 4.501281 2 C s 126 4.502046 5 C s
14 -4.305040 1 O s 217 -4.294979 8 O s
235 3.625385 9 H s 285 3.622698 14 H s
72 2.555393 3 C s 101 2.552464 4 C s
Vector 87 Occ=0.000000D+00 E= 5.048759D-01
MO Center= 6.5D-03, -5.2D-01, -5.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.248140 6 C s 188 -11.240548 7 C s
155 -8.671667 6 C s 184 8.676953 7 C s
43 -8.298971 2 C s 130 8.285499 5 C s
161 -6.460267 6 C py 190 6.320625 7 C py
68 5.440742 3 C s 97 -5.440619 4 C s
center of mass
--------------
x = -0.00029855 y = -0.02478406 z = -0.00552652
moments of inertia (a.u.)
------------------
335.014872177434 -11.700690239659 138.951366422290
-11.700690239659 1217.567395161160 5.764894990344
138.951366422290 5.764894990344 1520.316801875246
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.017226 0.013395 0.013395 -0.044016
1 0 1 0 1.016587 0.435370 0.435370 0.145846
1 0 0 1 -0.024563 0.169332 0.169332 -0.363227
2 2 0 0 -33.306686 -339.610735 -339.610735 645.914784
2 1 1 0 -0.066282 -3.004820 -3.004820 5.943358
2 1 0 1 -0.497187 37.107441 37.107441 -74.712069
2 0 2 0 -29.510237 -111.855253 -111.855253 194.200268
2 0 1 1 -0.126120 1.630679 1.630679 -3.387477
2 0 0 2 -37.461434 -23.071999 -23.071999 8.682563
Line search:
step= 1.00 grad=-1.7D-06 hess= 2.8D-07 energy= -382.822297 mode=accept
new step= 1.00 predicted energy= -382.822297
--------
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 O 8.0000 -2.74836725 -0.11244554 0.31822940
2 C 6.0000 -1.38621987 -0.02791285 0.15758013
3 C 6.0000 -0.71028718 1.18243996 0.06160872
4 C 6.0000 0.67320067 1.20146611 -0.09845303
5 C 6.0000 1.38581431 0.01025355 -0.16317138
6 C 6.0000 0.70636589 -1.20199909 -0.06945350
7 C 6.0000 -0.67063727 -1.22092263 0.08988075
8 O 8.0000 2.75045841 -0.03675989 -0.31786023
9 H 1.0000 -3.12664670 0.77069725 0.34293034
10 H 1.0000 -1.25673040 2.11647525 0.10953099
11 H 1.0000 1.19057761 2.15014979 -0.17365829
12 H 1.0000 1.26671944 -2.12439541 -0.12399290
13 H 1.0000 -1.20333852 -2.15837707 0.16211446
14 H 1.0000 3.09997774 0.85632159 -0.38003960
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.8948076246
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0440156917 0.1458459955 -0.3632270212
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42605E-07
Largest S eigenvalue : 5.78050E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 8933.3
Time prior to 1st pass: 8933.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222970389 -7.28D+02 1.88D-06 8.82D-08 9028.5
d= 0,ls=0.0,diis 2 -382.8222970018 3.71D-08 1.25D-06 3.51D-07 9123.8
Total DFT energy = -382.822297001796
One electron energy = -1203.224592320045
Coulomb energy = 527.556686915082
Exchange-Corr. energy = -52.049199221480
Nuclear repulsion energy = 344.894807624648
Numeric. integr. density = 58.000004002882
Total iterative time = 190.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017923D+01
MO Center= 1.4D-02, -1.2D+00, 1.1D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.400875 7 C s 146 0.398474 6 C s
176 -0.321038 7 C s 147 0.319114 6 C s
Vector 9 Occ=2.000000D+00 E=-1.065775D+00
MO Center= 6.7D-03, 7.2D-02, -4.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358408 1 O s 209 0.359558 8 O s
10 0.239817 1 O s 213 0.240629 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064735D+00
MO Center= -9.5D-03, 7.3D-02, -2.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360837 1 O s 209 -0.359692 8 O s
10 0.255196 1 O s 213 -0.254428 8 O s
Vector 11 Occ=2.000000D+00 E=-8.594436D-01
MO Center= -8.9D-04, 2.9D-02, -4.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209918 3 C s 93 0.209923 4 C s
151 0.205244 6 C s 180 0.205250 7 C s
35 0.185760 2 C s 122 0.185761 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620339D-01
MO Center= -9.7D-04, 3.0D-02, -4.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.250985 3 C s 93 0.250999 4 C s
151 -0.249868 6 C s 180 -0.249880 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427525D-01
MO Center= -1.7D-04, -1.4D-02, -3.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280876 2 C s 122 -0.280878 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400483D-01
MO Center= -4.6D-03, 2.7D-01, -7.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217263 3 C s 93 -0.217237 4 C s
151 0.167382 6 C s 180 -0.167350 7 C s
Vector 15 Occ=2.000000D+00 E=-6.257443D-01
MO Center= 2.2D-03, -1.5D-01, -1.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208848 2 C s 122 0.208840 5 C s
7 0.151609 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606327D-01
MO Center= -4.8D-03, 2.8D-01, -7.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166577 6 C s 188 0.166545 7 C s
Vector 17 Occ=2.000000D+00 E=-5.430480D-01
MO Center= 3.9D-03, -2.9D-01, 9.0D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187742 1 O px 210 0.184233 8 O px
151 0.174872 6 C s 180 -0.174879 7 C s
43 -0.164272 2 C s 130 0.164281 5 C s
73 -0.151653 3 C px 102 -0.152389 4 C px
Vector 18 Occ=2.000000D+00 E=-5.023586D-01
MO Center= -3.9D-03, 2.3D-01, -6.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176349 3 C px 94 -0.177037 4 C px
72 0.157532 3 C s 101 0.157534 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584164D-01
MO Center= -7.8D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164527 2 C s 122 -0.164524 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367678D-01
MO Center= -4.6D-03, 2.7D-01, -8.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150520 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249755D-01
MO Center= 4.2D-04, -7.9D-03, -5.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.179637 8 O pz 9 0.178624 1 O pz
38 0.159360 2 C pz 125 0.158830 5 C pz
13 0.153178 1 O pz 216 0.153891 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.175604D-01
MO Center= 1.4D-02, -9.7D-01, 1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.254073 6 C px 181 -0.252228 7 C px
148 0.179947 6 C px 177 -0.178801 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142502D-01
MO Center= 5.1D-03, -3.7D-01, 4.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191625 1 O py 211 -0.187756 8 O py
10 -0.168179 1 O s 213 0.168113 8 O s
Vector 24 Occ=2.000000D+00 E=-3.980456D-01
MO Center= 1.7D-04, -2.9D-02, -2.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248069 1 O pz 212 -0.248422 8 O pz
13 0.217743 1 O pz 216 -0.218144 8 O pz
5 0.169699 1 O pz 208 -0.169942 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737773D-01
MO Center= -3.3D-03, 2.2D-01, -4.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271501 6 C s 188 0.271486 7 C s
8 0.194703 1 O py 72 -0.192881 3 C s
101 -0.192960 4 C s 211 0.190900 8 O py
65 0.165444 3 C px 94 -0.166151 4 C px
45 0.156926 2 C py 132 0.157039 5 C py
Vector 26 Occ=2.000000D+00 E=-3.508515D-01
MO Center= 1.0D-03, -1.1D-01, -3.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170689 2 C py 124 -0.170096 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193976D-01
MO Center= -8.8D-04, 4.1D-02, -3.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235472 1 O pz 212 0.235573 8 O pz
13 0.214548 1 O pz 216 0.214647 8 O pz
5 0.161294 1 O pz 208 0.161365 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659822D-01
MO Center= 8.8D-04, -8.9D-02, -2.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207442 6 C pz 183 -0.207471 7 C pz
67 0.193874 3 C pz 96 0.193841 4 C pz
158 -0.169723 6 C pz 187 -0.169778 7 C pz
71 0.161806 3 C pz 100 0.161744 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152324D-01
MO Center= -6.0D-04, 2.0D-02, -2.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194838 2 C pz 125 0.194873 5 C pz
9 0.185830 1 O pz 212 -0.185829 8 O pz
13 0.182644 1 O pz 42 -0.182227 2 C pz
129 0.182404 5 C pz 216 -0.182607 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.444402D-02
MO Center= -1.1D-03, 3.5D-02, -5.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.550994 3 C pz 104 -0.547258 4 C pz
162 0.383247 6 C pz 191 -0.381806 7 C pz
71 0.301857 3 C pz 100 -0.301673 4 C pz
158 0.293940 6 C pz 187 -0.293438 7 C pz
154 0.203194 6 C pz 183 -0.203157 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.571542D-02
MO Center= -3.5D-02, 2.2D+00, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.623347 2 C s 130 3.622853 5 C s
246 -1.724075 10 H s 256 -1.723753 11 H s
103 1.243991 4 C py 74 1.233706 3 C py
72 -0.885877 3 C s 101 -0.885168 4 C s
131 -0.676910 5 C px 44 0.667048 2 C px
Vector 32 Occ=0.000000D+00 E=-1.003057D-02
MO Center= -2.4D-02, 1.5D+00, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.923385 2 C s 130 -1.922045 5 C s
159 -1.431666 6 C s 188 1.430480 7 C s
246 -1.327112 10 H s 256 1.327160 11 H s
74 1.067370 3 C py 103 -1.068307 4 C py
236 -1.017207 9 H s 286 1.017340 14 H s
Vector 33 Occ=0.000000D+00 E= 5.521179D-03
MO Center= -5.0D-04, 3.8D-02, -4.5D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.585931 5 C pz 46 0.577057 2 C pz
42 0.438606 2 C pz 129 0.439007 5 C pz
104 -0.368475 4 C pz 75 -0.363219 3 C pz
191 -0.318257 7 C pz 162 -0.315492 6 C pz
38 0.260810 2 C pz 125 0.260959 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.202006D-02
MO Center= 4.2D-02, -2.8D+00, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.897363 2 C s 130 3.897125 5 C s
266 -3.162695 12 H s 276 -3.162481 13 H s
72 -2.876250 3 C s 101 -2.875236 4 C s
190 -1.941213 7 C py 161 -1.893568 6 C py
160 1.773126 6 C px 189 -1.716318 7 C px
Vector 35 Occ=0.000000D+00 E= 1.671353D-02
MO Center= -3.2D-02, 2.0D+00, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.154290 6 C s 188 5.152652 7 C s
72 -4.172680 3 C s 101 -4.173814 4 C s
132 2.959730 5 C py 43 -2.942834 2 C s
130 -2.942366 5 C s 45 2.903525 2 C py
246 2.675093 10 H s 256 2.675028 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796437D-02
MO Center= 1.7D-02, -1.2D+00, 3.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.623378 6 C px 189 5.537116 7 C px
266 -5.371899 12 H s 276 5.371854 13 H s
246 -4.780469 10 H s 256 4.780152 11 H s
45 -4.237998 2 C py 132 4.253017 5 C py
73 -3.820451 3 C px 102 -3.726724 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217098D-02
MO Center= -1.7D-03, 1.3D-01, 4.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.539315 2 C s 130 15.537846 5 C s
159 -14.050897 6 C s 188 -14.044274 7 C s
44 6.842468 2 C px 131 -6.725889 5 C px
132 -4.011001 5 C py 45 -3.819334 2 C py
161 -3.427134 6 C py 190 -3.419865 7 C py
Vector 38 Occ=0.000000D+00 E= 5.827018D-02
MO Center= -1.0D-02, 6.4D-01, -1.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.828085 10 H s 256 -5.828062 11 H s
72 -4.778901 3 C s 101 4.777918 4 C s
74 -4.468845 3 C py 103 4.423829 4 C py
266 -3.425782 12 H s 276 3.425606 13 H s
43 -3.174555 2 C s 130 3.177022 5 C s
Vector 39 Occ=0.000000D+00 E= 6.521697D-02
MO Center= -1.1D-02, 6.6D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.402243 4 C pz 75 0.399840 3 C pz
71 -0.240692 3 C pz 100 -0.240526 4 C pz
46 0.234109 2 C pz 133 0.220150 5 C pz
43 -0.210736 2 C s 130 -0.203963 5 C s
159 0.171703 6 C s 188 0.164335 7 C s
Vector 40 Occ=0.000000D+00 E= 8.450298D-02
MO Center= -2.0D-02, 1.1D+00, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.875789 3 C s 101 -6.860919 4 C s
43 6.684057 2 C s 130 6.693552 5 C s
159 5.126632 6 C s 188 5.130482 7 C s
45 5.089828 2 C py 132 5.044094 5 C py
103 2.903092 4 C py 74 2.861317 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477312D-02
MO Center= -2.8D-03, 3.9D-01, 8.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.480648 3 C pz 104 -1.450908 4 C pz
162 -0.745124 6 C pz 191 0.740154 7 C pz
101 0.428158 4 C s 102 -0.340304 4 C px
42 -0.331726 2 C pz 43 -0.333220 2 C s
129 0.332874 5 C pz 159 -0.304320 6 C s
Vector 42 Occ=0.000000D+00 E= 8.705297D-02
MO Center= 8.1D-03, -6.0D-01, 7.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.711799 3 C pz 104 0.701456 4 C pz
162 -0.689564 6 C pz 191 -0.687878 7 C pz
158 0.235764 6 C pz 187 0.235419 7 C pz
46 -0.218059 2 C pz 133 -0.206990 5 C pz
71 -0.162027 3 C pz 100 -0.162219 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030781D-02
MO Center= -2.2D-02, 1.3D+00, -4.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.312366 6 C s 188 -8.306896 7 C s
73 7.176349 3 C px 102 7.200344 4 C px
189 -6.688590 7 C px 160 -6.545006 6 C px
72 6.497396 3 C s 101 -6.496256 4 C s
161 -4.941336 6 C py 190 4.760605 7 C py
Vector 44 Occ=0.000000D+00 E= 1.047884D-01
MO Center= 1.5D-02, -1.0D+00, 8.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.810614 2 C s 130 19.811216 5 C s
72 -11.766595 3 C s 101 -11.761904 4 C s
159 -7.324418 6 C s 188 -7.320800 7 C s
131 -6.739282 5 C px 44 6.693438 2 C px
190 -5.141686 7 C py 161 -5.106299 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106188D-01
MO Center= -3.5D-02, 2.2D+00, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.092812 2 C s 130 26.092357 5 C s
159 -19.757009 6 C s 188 -19.745411 7 C s
44 7.859437 2 C px 131 -7.633097 5 C px
132 -7.577866 5 C py 45 -7.359074 2 C py
246 -6.674288 10 H s 256 -6.672214 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153289D-01
MO Center= -7.9D-03, 4.3D-01, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 18.264974 4 C px 73 18.174037 3 C px
72 17.544980 3 C s 101 -17.542184 4 C s
43 11.788257 2 C s 130 -11.791907 5 C s
132 -9.841515 5 C py 45 9.779703 2 C py
189 -7.624962 7 C px 160 -7.586695 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214840D-01
MO Center= 3.5D-02, -2.4D+00, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.002159 6 C s 188 7.001458 7 C s
266 -5.687871 12 H s 276 -5.687933 13 H s
160 5.193476 6 C px 189 -5.100253 7 C px
43 -4.810118 2 C s 130 -4.811468 5 C s
103 -3.291588 4 C py 74 -3.266436 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302382D-01
MO Center= 1.1D-03, -7.2D-02, 2.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.223190 2 C pz 133 3.217770 5 C pz
162 -1.564295 6 C pz 191 -1.563228 7 C pz
75 -1.534307 3 C pz 104 -1.541341 4 C pz
131 0.399908 5 C px 44 0.345534 2 C px
42 -0.326585 2 C pz 129 -0.326392 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360364D-01
MO Center= 2.5D-03, -1.8D-01, -2.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.858959 3 C pz 104 -2.821817 4 C pz
191 -1.915139 7 C pz 162 1.874265 6 C pz
46 -0.768157 2 C pz 133 0.768284 5 C pz
102 -0.506741 4 C px 160 0.404544 6 C px
71 -0.385601 3 C pz 100 0.385449 4 C pz
Vector 50 Occ=0.000000D+00 E= 1.374501D-01
MO Center= 1.4D-03, -1.1D-01, -7.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.448542 5 C py 45 2.415831 2 C py
43 -1.835729 2 C s 130 -1.834598 5 C s
73 1.742731 3 C px 102 -1.696654 4 C px
72 1.622096 3 C s 101 1.622375 4 C s
103 -1.584063 4 C py 74 -1.537312 3 C py
Vector 51 Occ=0.000000D+00 E= 1.394048D-01
MO Center= -1.3D-02, 8.2D-01, -1.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.654280 3 C s 101 25.647310 4 C s
43 -21.406013 2 C s 130 -21.404601 5 C s
45 -10.814401 2 C py 132 -10.848332 5 C py
159 -8.476974 6 C s 188 -8.484183 7 C s
102 7.299651 4 C px 73 -7.178252 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413906D-01
MO Center= -4.9D-03, 2.8D-01, -8.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.473910 6 C px 189 -14.327100 7 C px
45 13.364343 2 C py 132 -13.349515 5 C py
73 11.606266 3 C px 102 11.336364 4 C px
159 11.083571 6 C s 188 -11.079095 7 C s
246 8.897635 10 H s 256 -8.896714 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461892D-01
MO Center= -1.6D-04, -5.4D-02, -7.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.198507 2 C pz 133 -5.189341 5 C pz
162 4.410950 6 C pz 191 -4.364033 7 C pz
75 -4.230535 3 C pz 104 4.190817 4 C pz
189 -0.712554 7 C px 102 0.657162 4 C px
131 -0.644293 5 C px 44 0.565990 2 C px
Vector 54 Occ=0.000000D+00 E= 1.550242D-01
MO Center= 2.5D-02, -1.7D+00, 2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.307108 3 C s 101 -17.305278 4 C s
160 -15.976128 6 C px 189 -15.901430 7 C px
102 15.460372 4 C px 73 15.231809 3 C px
159 11.924397 6 C s 188 -11.912112 7 C s
132 -10.939791 5 C py 45 10.870304 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603805D-01
MO Center= -6.5D-03, 4.0D-01, -9.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.274440 2 C s 130 -24.266973 5 C s
159 -17.539349 6 C s 188 17.532578 7 C s
189 11.066679 7 C px 160 10.793508 6 C px
72 9.366657 3 C s 101 -9.367093 4 C s
161 9.052337 6 C py 190 -8.753167 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774218D-01
MO Center= 5.9D-03, -4.4D-01, -1.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.155946 3 C s 101 36.156347 4 C s
159 -30.891952 6 C s 188 -30.887917 7 C s
45 -21.104649 2 C py 132 -20.903373 5 C py
189 12.286912 7 C px 160 -12.165344 6 C px
74 -8.382816 3 C py 103 -8.216358 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899529D-01
MO Center= 1.9D-03, -2.1D-01, -9.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.927138 6 C pz 191 -4.870588 7 C pz
104 4.619285 4 C pz 75 -4.538622 3 C pz
46 4.459228 2 C pz 133 -4.473394 5 C pz
73 -0.850263 3 C px 189 -0.806594 7 C px
43 -0.674799 2 C s 130 0.637171 5 C s
Vector 58 Occ=0.000000D+00 E= 1.945850D-01
MO Center= -1.2D-02, 8.1D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.582225 3 C s 101 48.574677 4 C s
159 -41.432618 6 C s 188 -41.418149 7 C s
132 -29.568059 5 C py 45 -29.376800 2 C py
102 16.004133 4 C px 73 -15.842308 3 C px
161 -8.925819 6 C py 190 -8.765878 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958589D-01
MO Center= 4.2D-03, -2.8D-01, 3.2D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.823983 2 C s 130 -52.797868 5 C s
72 31.941741 3 C s 101 -31.964356 4 C s
102 30.989816 4 C px 73 30.637850 3 C px
159 -19.816186 6 C s 188 19.812372 7 C s
189 15.019656 7 C px 160 14.658469 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083036D-01
MO Center= -2.9D-03, 5.3D-02, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.178915 2 C s 130 69.182159 5 C s
159 -32.778258 6 C s 188 -32.734960 7 C s
72 -31.313802 3 C s 101 -31.262961 4 C s
44 18.624745 2 C px 131 -18.595223 5 C px
103 11.379551 4 C py 74 11.300110 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126718D-01
MO Center= 9.0D-03, -6.1D-01, 4.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.858876 6 C s 188 -43.869028 7 C s
189 -37.558780 7 C px 160 -37.207512 6 C px
45 27.024409 2 C py 132 -27.105112 5 C py
43 -23.875817 2 C s 130 23.900765 5 C s
72 22.008439 3 C s 101 -22.019593 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227842D-01
MO Center= -7.8D-03, 5.1D-01, -5.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.210536 3 C s 101 -25.257837 4 C s
189 -22.652071 7 C px 160 -22.425101 6 C px
159 21.106211 6 C s 188 -21.005254 7 C s
102 18.214098 4 C px 73 17.905118 3 C px
45 16.470082 2 C py 132 -16.215165 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266053D-01
MO Center= 2.0D-02, -6.0D-02, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.120826 7 C s 159 7.978497 6 C s
130 -4.992376 5 C s 43 -4.859809 2 C s
132 3.505131 5 C py 45 3.387421 2 C py
133 -2.610894 5 C pz 72 -2.576186 3 C s
101 -2.486845 4 C s 46 -2.298978 2 C pz
Vector 64 Occ=0.000000D+00 E= 2.317692D-01
MO Center= -1.6D-02, 4.5D-02, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 62.972843 6 C s 188 62.988661 7 C s
43 -48.664835 2 C s 130 -48.647912 5 C s
132 24.436460 5 C py 45 24.022804 2 C py
44 -13.547360 2 C px 131 12.895783 5 C px
161 12.300973 6 C py 190 12.039553 7 C py
Vector 65 Occ=0.000000D+00 E= 2.560119D-01
MO Center= -1.3D-02, 9.3D-01, -4.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.028289 3 C s 101 -44.019240 4 C s
102 37.441084 4 C px 73 36.913913 3 C px
189 -23.274345 7 C px 159 23.064340 6 C s
188 -23.049782 7 C s 160 -22.886374 6 C px
45 21.822491 2 C py 132 -21.689461 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631361D-01
MO Center= 2.7D-03, -1.7D-01, 1.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.001323 6 C s 188 28.996030 7 C s
43 -16.834575 2 C s 130 -16.840202 5 C s
72 -16.608547 3 C s 101 -16.619094 4 C s
45 15.185383 2 C py 132 15.252539 5 C py
189 -7.158897 7 C px 160 6.972641 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741125D-01
MO Center= 7.9D-03, -5.6D-01, 3.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.341768 3 C s 101 11.346950 4 C s
159 -10.924135 6 C s 188 -10.929285 7 C s
160 -8.870975 6 C px 189 8.730513 7 C px
73 -7.104078 3 C px 45 -7.048248 2 C py
102 7.006352 4 C px 132 -7.007894 5 C py
Vector 68 Occ=0.000000D+00 E= 2.840125D-01
MO Center= -1.7D-02, 1.2D+00, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 34.789301 4 C px 73 34.523242 3 C px
72 31.031340 3 C s 101 -31.083039 4 C s
43 20.418875 2 C s 130 -20.371799 5 C s
45 19.387280 2 C py 132 -19.445793 5 C py
159 12.311680 6 C s 188 -12.299659 7 C s
Vector 69 Occ=0.000000D+00 E= 2.854447D-01
MO Center= -3.5D-03, 1.3D-02, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.559888 3 C px 102 7.943037 4 C px
72 7.627253 3 C s 101 -7.333028 4 C s
133 5.118187 5 C pz 46 -4.984596 2 C pz
132 -4.786213 5 C py 45 4.639579 2 C py
130 -4.430201 5 C s 43 4.193795 2 C s
Vector 70 Occ=0.000000D+00 E= 2.971807D-01
MO Center= 8.1D-03, -5.5D-01, 8.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.501473 3 C s 101 41.491649 4 C s
159 -32.992586 6 C s 188 -32.944578 7 C s
45 -25.407292 2 C py 132 -25.284746 5 C py
43 -12.356125 2 C s 130 -12.408846 5 C s
189 11.041373 7 C px 160 -10.951586 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981499D-01
MO Center= -7.5D-03, 5.4D-01, -6.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.564425 2 C s 130 -41.541208 5 C s
159 -30.112850 6 C s 188 30.146851 7 C s
189 22.909364 7 C px 160 22.452110 6 C px
74 19.027184 3 C py 103 -18.784640 4 C py
161 15.945927 6 C py 190 -15.320254 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071337D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.047863 6 C px 189 -40.061078 7 C px
72 37.123420 3 C s 101 -37.118515 4 C s
73 35.350757 3 C px 102 35.516532 4 C px
159 35.170913 6 C s 188 -35.164561 7 C s
45 32.209252 2 C py 132 -32.197298 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293402D-01
MO Center= -1.7D-03, 1.7D-01, -4.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.260791 6 C s 188 22.250126 7 C s
43 -16.145532 2 C s 130 -16.138543 5 C s
132 12.909585 5 C py 45 12.671829 2 C py
72 -9.555382 3 C s 101 -9.560489 4 C s
44 -8.484406 2 C px 73 8.191401 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452599D-01
MO Center= 1.6D-02, -1.1D+00, 1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.977834 2 C s 130 -22.017749 5 C s
159 -21.363315 6 C s 188 21.385537 7 C s
189 16.942820 7 C px 160 16.533787 6 C px
161 13.807702 6 C py 190 -13.341078 7 C py
74 -7.980555 3 C py 103 8.015285 4 C py
Vector 75 Occ=0.000000D+00 E= 3.548195D-01
MO Center= 1.6D-02, -3.1D-01, 1.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.188550 5 C s 188 -24.528498 7 C s
160 -22.375025 6 C px 189 -22.382552 7 C px
159 21.451411 6 C s 43 -18.860193 2 C s
132 -11.281261 5 C py 45 10.881600 2 C py
276 -6.295233 13 H s 266 5.997311 12 H s
Vector 76 Occ=0.000000D+00 E= 3.549655D-01
MO Center= -1.6D-02, 3.7D-01, -5.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.338904 2 C s 130 65.233235 5 C s
159 -33.378622 6 C s 188 -31.156920 7 C s
72 -22.027817 3 C s 101 -21.727670 4 C s
44 13.969417 2 C px 131 -13.473565 5 C px
161 -9.842470 6 C py 190 -9.823756 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592385D-01
MO Center= -1.7D-03, 4.0D-02, 1.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.233724 3 C px 102 12.173841 4 C px
72 11.793325 3 C s 101 -11.810416 4 C s
43 10.375009 2 C s 130 -10.334153 5 C s
14 -9.862264 1 O s 217 9.854504 8 O s
132 -8.636654 5 C py 45 8.526992 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637718D-01
MO Center= -1.2D-03, 5.9D-02, -5.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.764848 1 O s 217 5.765250 8 O s
72 5.019546 3 C s 101 5.012711 4 C s
44 4.854700 2 C px 131 -4.784870 5 C px
73 -4.308812 3 C px 102 4.292264 4 C px
43 -3.090211 2 C s 130 -3.083451 5 C s
Vector 79 Occ=0.000000D+00 E= 3.917961D-01
MO Center= 1.3D-02, -8.3D-01, 7.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.244093 6 C s 188 31.225660 7 C s
72 -18.087966 3 C s 101 -18.085638 4 C s
43 -17.195779 2 C s 130 -17.175163 5 C s
132 16.911490 5 C py 45 16.743450 2 C py
161 10.503868 6 C py 190 10.500314 7 C py
Vector 80 Occ=0.000000D+00 E= 4.218978D-01
MO Center= 3.4D-03, -2.9D-02, 9.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.778551 2 C s 130 -44.758654 5 C s
159 -23.099364 6 C s 188 23.054006 7 C s
72 21.096390 3 C s 101 -21.068404 4 C s
189 19.389609 7 C px 160 19.018472 6 C px
102 18.542322 4 C px 73 18.184402 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285289D-01
MO Center= 3.7D-03, -4.1D-01, 4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.353336 3 C s 101 15.405030 4 C s
159 -13.255283 6 C s 188 -13.306571 7 C s
132 -10.913156 5 C py 45 -10.712118 2 C py
14 7.766945 1 O s 44 7.765260 2 C px
217 7.747377 8 O s 131 -7.423863 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474716D-01
MO Center= -1.2D-02, 7.2D-01, -1.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.856822 6 C s 188 21.859725 7 C s
72 -17.495973 3 C s 101 -17.503337 4 C s
132 11.512335 5 C py 45 11.362362 2 C py
68 6.243105 3 C s 97 6.242460 4 C s
44 -5.503289 2 C px 73 5.420674 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754369D-01
MO Center= -9.1D-03, 5.6D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.365025 3 C s 97 -8.366893 4 C s
72 -7.609103 3 C s 101 7.625699 4 C s
74 -7.528472 3 C py 103 7.473892 4 C py
159 -7.244108 6 C s 188 7.222780 7 C s
189 6.916626 7 C px 160 6.717432 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812088D-01
MO Center= -2.2D-03, 3.9D-02, -1.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.067197 3 C s 101 30.064227 4 C s
43 -15.384293 2 C s 130 -15.372797 5 C s
45 -14.209848 2 C py 132 -14.106768 5 C py
159 -14.146317 6 C s 188 -14.157190 7 C s
102 6.298558 4 C px 73 -6.148956 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888267D-01
MO Center= -7.7D-05, 1.8D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.457081 5 C pz 46 1.429253 2 C pz
75 -0.690895 3 C pz 104 -0.673490 4 C pz
101 -0.620543 4 C s 162 -0.616741 6 C pz
191 -0.592036 7 C pz 72 -0.539870 3 C s
220 -0.500352 8 O pz 17 -0.495816 1 O pz
Vector 86 Occ=0.000000D+00 E= 4.933302D-01
MO Center= -8.8D-03, 3.9D-01, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.545723 2 C s 130 5.532032 5 C s
39 4.501488 2 C s 126 4.502143 5 C s
14 -4.304829 1 O s 217 -4.295702 8 O s
235 3.625469 9 H s 285 3.622943 14 H s
72 2.550915 3 C s 101 2.547022 4 C s
Vector 87 Occ=0.000000D+00 E= 5.048704D-01
MO Center= 6.5D-03, -5.2D-01, -5.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.249209 6 C s 188 -11.240310 7 C s
155 -8.673252 6 C s 184 8.676313 7 C s
43 -8.302065 2 C s 130 8.287369 5 C s
161 -6.460311 6 C py 190 6.320820 7 C py
68 5.441133 3 C s 97 -5.441178 4 C s
center of mass
--------------
x = -0.00029855 y = -0.02478406 z = -0.00552652
moments of inertia (a.u.)
------------------
335.014872177434 -11.700690239659 138.951366422290
-11.700690239659 1217.567395161160 5.764894990344
138.951366422290 5.764894990344 1520.316801875246
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.016844 0.013586 0.013586 -0.044016
1 0 1 0 1.017077 0.435616 0.435616 0.145846
1 0 0 1 -0.024615 0.169306 0.169306 -0.363227
2 2 0 0 -33.306027 -339.610405 -339.610405 645.914784
2 1 1 0 -0.066460 -3.004909 -3.004909 5.943358
2 1 0 1 -0.497246 37.107411 37.107411 -74.712069
2 0 2 0 -29.509803 -111.855036 -111.855036 194.200268
2 0 1 1 -0.126077 1.630700 1.630700 -3.387477
2 0 0 2 -37.461373 -23.071968 -23.071968 8.682563
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.193661 -0.212491 0.601366 0.000106 0.000045 0.000074
2 C -2.619576 -0.052748 0.297783 -0.000263 -0.000034 0.000055
3 C -1.342248 2.234488 0.116424 0.000327 0.000064 0.000028
4 C 1.272165 2.270442 -0.186049 -0.000313 0.000029 0.000103
5 C 2.618809 0.019376 -0.308349 0.000272 0.000012 -0.000004
6 C 1.334838 -2.271449 -0.131248 0.000091 0.000026 -0.000003
7 C -1.267321 -2.307209 0.169850 -0.000092 0.000065 -0.000003
8 O 5.197613 -0.069466 -0.600669 -0.000085 0.000049 0.000113
9 H -5.908506 1.456407 0.648044 -0.000002 -0.000010 -0.000036
10 H -2.374876 3.999558 0.206984 -0.000071 -0.000024 -0.000069
11 H 2.249865 4.063194 -0.328167 0.000054 -0.000019 -0.000090
12 H 2.393753 -4.014525 -0.234313 -0.000052 -0.000087 -0.000062
13 H -2.273980 -4.078741 0.306352 0.000039 -0.000092 -0.000058
14 H 5.858108 1.618213 -0.718171 -0.000011 -0.000023 -0.000047
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.17 | 285.44 |
----------------------------------------
| WALL | 0.17 | 285.90 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -382.82229700 -1.4D-06 0.00012 0.00004 0.00091 0.00386 9449.7
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 1.37419 -0.00010
2 Stretch 1 9 0.96107 -0.00001
3 Stretch 2 3 1.38962 0.00010
4 Stretch 2 7 1.39281 0.00004
5 Stretch 3 4 1.39285 -0.00012
6 Stretch 3 10 1.08320 0.00001
7 Stretch 4 5 1.38960 0.00008
8 Stretch 4 11 1.08321 0.00002
9 Stretch 5 6 1.39284 0.00006
10 Stretch 5 8 1.37419 -0.00010
11 Stretch 6 7 1.38632 0.00008
12 Stretch 6 12 1.08064 0.00005
13 Stretch 7 13 1.08065 0.00006
14 Stretch 8 14 0.96105 -0.00002
15 Bend 1 2 3 122.94301 0.00000
16 Bend 1 2 7 117.53299 0.00004
17 Bend 2 1 9 109.67184 0.00000
18 Bend 2 3 4 120.19741 0.00005
19 Bend 2 3 10 120.17315 -0.00006
20 Bend 2 7 6 120.27901 -0.00001
21 Bend 2 7 13 119.11338 0.00005
22 Bend 3 2 7 119.52400 -0.00004
23 Bend 3 4 5 120.19969 0.00005
24 Bend 3 4 11 119.62806 0.00001
25 Bend 4 3 10 119.62939 0.00001
26 Bend 4 5 6 119.52456 -0.00004
27 Bend 4 5 8 122.94454 0.00000
28 Bend 5 4 11 120.17219 -0.00006
29 Bend 5 6 7 120.27509 -0.00002
30 Bend 5 6 12 119.11414 0.00005
31 Bend 5 8 14 109.67281 0.00000
32 Bend 6 5 8 117.53090 0.00003
33 Bend 6 7 13 120.60757 -0.00004
34 Bend 7 6 12 120.61072 -0.00004
35 Torsion 1 2 3 4 179.89721 -0.00001
36 Torsion 1 2 3 10 -0.18592 -0.00002
37 Torsion 1 2 7 6 -179.89689 0.00001
38 Torsion 1 2 7 13 0.16841 0.00002
39 Torsion 2 3 4 5 0.00200 -0.00000
40 Torsion 2 3 4 11 179.91435 -0.00002
41 Torsion 2 7 6 5 0.00018 -0.00000
42 Torsion 2 7 6 12 -179.91571 0.00001
43 Torsion 3 2 1 9 0.45908 0.00001
44 Torsion 3 2 7 6 0.12612 0.00002
45 Torsion 3 2 7 13 -179.80858 0.00003
46 Torsion 3 4 5 6 0.12423 0.00002
47 Torsion 3 4 5 8 -179.89035 0.00001
48 Torsion 4 3 2 7 -0.12711 -0.00002
49 Torsion 4 5 6 7 -0.12541 -0.00002
50 Torsion 4 5 6 12 179.79173 -0.00003
51 Torsion 4 5 8 14 -0.63533 -0.00002
52 Torsion 5 4 3 10 -179.91533 0.00001
53 Torsion 5 6 7 13 179.93391 -0.00001
54 Torsion 6 5 4 11 -179.78765 0.00004
55 Torsion 6 5 8 14 179.35037 -0.00003
56 Torsion 7 2 1 9 -179.51706 0.00002
57 Torsion 7 2 3 10 179.78977 -0.00004
58 Torsion 7 6 5 8 179.88838 -0.00001
59 Torsion 8 5 4 11 0.19777 0.00002
60 Torsion 8 5 6 12 -0.19447 -0.00002
61 Torsion 10 3 4 11 -0.00298 -0.00000
62 Torsion 12 6 7 13 0.01801 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.43073E-07
Largest S eigenvalue : 5.77289E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.77D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 9436.4
Time prior to 1st pass: 9436.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222892658 -7.28D+02 1.70D-04 6.00D-05 9531.6
d= 0,ls=0.0,diis 2 -382.8222983284 -9.06D-06 8.03D-06 8.98D-07 9626.8
d= 0,ls=0.0,diis 3 -382.8222984066 -7.81D-08 1.99D-06 2.52D-07 9722.1
Total DFT energy = -382.822298406580
One electron energy = -1203.218284744634
Coulomb energy = 527.554001563970
Exchange-Corr. energy = -52.049184801854
Nuclear repulsion energy = 344.891169575938
Numeric. integr. density = 58.000003970538
Total iterative time = 285.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017923D+01
MO Center= 2.2D-02, -1.2D+00, 1.0D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.400873 6 C s 175 -0.398476 7 C s
147 0.321036 6 C s 176 -0.319115 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065729D+00
MO Center= -2.8D-02, 7.1D-02, -2.0D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360833 1 O s 209 0.357111 8 O s
10 0.241512 1 O s 213 0.238881 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064689D+00
MO Center= 2.5D-02, 7.3D-02, -8.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.362106 8 O s 6 0.358402 1 O s
213 -0.256042 8 O s 10 0.253562 1 O s
Vector 11 Occ=2.000000D+00 E=-8.594292D-01
MO Center= -9.4D-04, 2.9D-02, -4.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209906 3 C s 93 0.209899 4 C s
151 0.205227 6 C s 180 0.205234 7 C s
35 0.185801 2 C s 122 0.185780 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620300D-01
MO Center= -9.7D-04, 3.0D-02, -4.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.250990 3 C s 93 0.250978 4 C s
151 -0.249881 6 C s 180 -0.249887 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427479D-01
MO Center= -2.4D-04, -1.4D-02, -3.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280860 2 C s 122 -0.280857 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400951D-01
MO Center= -4.7D-03, 2.7D-01, -7.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217244 3 C s 93 -0.217243 4 C s
151 0.167431 6 C s 180 -0.167400 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256904D-01
MO Center= 1.9D-03, -1.5D-01, -2.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208841 2 C s 122 0.208850 5 C s
7 0.151621 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606182D-01
MO Center= -5.0D-03, 2.8D-01, -7.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166289 6 C s 188 0.166289 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429793D-01
MO Center= 4.3D-03, -2.9D-01, -9.1D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187691 1 O px 210 0.184337 8 O px
151 0.174874 6 C s 180 -0.174875 7 C s
43 -0.164176 2 C s 130 0.164150 5 C s
102 -0.152340 4 C px 73 -0.151545 3 C px
Vector 18 Occ=2.000000D+00 E=-5.023169D-01
MO Center= -4.0D-03, 2.3D-01, -6.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176351 3 C px 94 -0.177040 4 C px
72 0.157671 3 C s 101 0.157672 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584584D-01
MO Center= -7.8D-03, 4.8D-01, -1.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164552 2 C s 122 -0.164554 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367603D-01
MO Center= -4.7D-03, 2.7D-01, -7.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150656 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249347D-01
MO Center= -7.4D-04, -4.8D-03, -4.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179155 1 O pz 212 0.179490 8 O pz
38 0.159480 2 C pz 125 0.159160 5 C pz
13 0.153601 1 O pz 216 0.153813 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.176112D-01
MO Center= 1.4D-02, -9.7D-01, 9.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253934 6 C px 181 -0.252898 7 C px
148 0.179875 6 C px 177 -0.179244 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142123D-01
MO Center= 5.2D-03, -3.7D-01, 1.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191695 1 O py 211 -0.187881 8 O py
10 -0.168137 1 O s 213 0.168132 8 O s
Vector 24 Occ=2.000000D+00 E=-3.980140D-01
MO Center= 3.8D-04, -2.9D-02, -3.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248280 1 O pz 212 -0.248401 8 O pz
13 0.217954 1 O pz 216 -0.218101 8 O pz
5 0.169844 1 O pz 208 -0.169928 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737648D-01
MO Center= -3.7D-03, 2.2D-01, -6.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271680 6 C s 188 0.271666 7 C s
8 0.194748 1 O py 72 -0.193357 3 C s
101 -0.193372 4 C s 211 0.190910 8 O py
94 -0.166280 4 C px 65 0.165426 3 C px
45 0.157186 2 C py 132 0.157252 5 C py
Vector 26 Occ=2.000000D+00 E=-3.508864D-01
MO Center= 1.5D-03, -1.1D-01, -3.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170699 2 C py 124 -0.170140 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193710D-01
MO Center= -1.1D-03, 4.1D-02, -4.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235581 1 O pz 212 0.235566 8 O pz
13 0.214654 1 O pz 216 0.214648 8 O pz
5 0.161369 1 O pz 208 0.161360 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659787D-01
MO Center= 9.2D-04, -8.9D-02, -2.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207452 6 C pz 183 -0.207485 7 C pz
67 0.193862 3 C pz 96 0.193815 4 C pz
158 -0.169724 6 C pz 187 -0.169790 7 C pz
71 0.161811 3 C pz 100 0.161729 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152371D-01
MO Center= -6.0D-04, 2.0D-02, -3.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194856 2 C pz 125 0.194825 5 C pz
9 0.185872 1 O pz 212 -0.185838 8 O pz
13 0.182671 1 O pz 42 -0.182322 2 C pz
129 0.182256 5 C pz 216 -0.182638 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.447761D-02
MO Center= -9.2D-04, 3.4D-02, -4.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.549925 3 C pz 104 -0.547675 4 C pz
162 0.382559 6 C pz 191 -0.382384 7 C pz
71 0.301772 3 C pz 100 -0.301669 4 C pz
158 0.293819 6 C pz 187 -0.293598 7 C pz
154 0.203201 6 C pz 183 -0.203198 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570924D-02
MO Center= -3.4D-02, 2.2D+00, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.627204 2 C s 130 3.627171 5 C s
246 -1.724747 10 H s 256 -1.724663 11 H s
103 1.245159 4 C py 74 1.234155 3 C py
72 -0.886242 3 C s 101 -0.886144 4 C s
131 -0.677731 5 C px 44 0.668320 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002917D-02
MO Center= -2.4D-02, 1.5D+00, -2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.920790 2 C s 130 -1.920755 5 C s
159 -1.428370 6 C s 188 1.428109 7 C s
246 -1.327596 10 H s 256 1.327601 11 H s
74 1.067161 3 C py 103 -1.068235 4 C py
236 -1.017251 9 H s 286 1.017239 14 H s
Vector 33 Occ=0.000000D+00 E= 5.521747D-03
MO Center= -7.5D-04, 3.8D-02, -1.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.583001 5 C pz 46 0.579758 2 C pz
42 0.438762 2 C pz 129 0.438759 5 C pz
104 -0.367212 4 C pz 75 -0.365005 3 C pz
191 -0.317826 7 C pz 162 -0.316083 6 C pz
38 0.260866 2 C pz 125 0.260871 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.203152D-02
MO Center= 4.2D-02, -2.8D+00, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.883726 2 C s 130 3.883830 5 C s
266 -3.162489 12 H s 276 -3.162672 13 H s
72 -2.884110 3 C s 101 -2.884228 4 C s
190 -1.937132 7 C py 161 -1.888912 6 C py
160 1.777422 6 C px 189 -1.720574 7 C px
Vector 35 Occ=0.000000D+00 E= 1.671254D-02
MO Center= -3.1D-02, 2.0D+00, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.149214 6 C s 188 5.149049 7 C s
72 -4.166687 3 C s 101 -4.167049 4 C s
43 -2.948170 2 C s 130 -2.948346 5 C s
132 2.956952 5 C py 45 2.901861 2 C py
246 2.672910 10 H s 256 2.672754 11 H s
Vector 36 Occ=0.000000D+00 E= 3.795973D-02
MO Center= 1.7D-02, -1.2D+00, 5.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.633565 6 C px 189 5.547314 7 C px
266 -5.370202 12 H s 276 5.370060 13 H s
246 -4.780336 10 H s 256 4.780456 11 H s
45 -4.241891 2 C py 132 4.257335 5 C py
73 -3.821553 3 C px 102 -3.727661 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217597D-02
MO Center= -1.6D-03, 1.3D-01, 2.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.535148 2 C s 130 15.536178 5 C s
159 -14.038008 6 C s 188 -14.037850 7 C s
44 6.842910 2 C px 131 -6.724475 5 C px
132 -4.004048 5 C py 45 -3.817360 2 C py
161 -3.424418 6 C py 190 -3.419648 7 C py
Vector 38 Occ=0.000000D+00 E= 5.826486D-02
MO Center= -1.0D-02, 6.4D-01, -1.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.826261 10 H s 256 -5.826127 11 H s
72 -4.772715 3 C s 101 4.773229 4 C s
74 -4.465025 3 C py 103 4.419537 4 C py
266 -3.425175 12 H s 276 3.425137 13 H s
43 -3.164899 2 C s 130 3.163141 5 C s
Vector 39 Occ=0.000000D+00 E= 6.522243D-02
MO Center= -1.2D-02, 6.6D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.401924 3 C pz 104 0.400740 4 C pz
71 -0.240730 3 C pz 100 -0.240646 4 C pz
46 0.228192 2 C pz 133 0.226418 5 C pz
Vector 40 Occ=0.000000D+00 E= 8.451182D-02
MO Center= -1.8D-02, 1.1D+00, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.875140 3 C s 101 -6.870089 4 C s
43 6.701700 2 C s 130 6.701446 5 C s
159 5.121833 6 C s 188 5.126747 7 C s
45 5.091076 2 C py 132 5.043945 5 C py
103 2.904484 4 C py 74 2.864860 3 C py
Vector 41 Occ=0.000000D+00 E= 8.476813D-02
MO Center= -3.7D-03, 3.9D-01, 5.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.480036 3 C pz 104 -1.459789 4 C pz
162 -0.752535 6 C pz 191 0.741497 7 C pz
42 -0.332429 2 C pz 129 0.332826 5 C pz
102 -0.287310 4 C px 101 0.277272 4 C s
159 -0.246920 6 C s 45 -0.204392 2 C py
Vector 42 Occ=0.000000D+00 E= 8.705575D-02
MO Center= 8.6D-03, -6.0D-01, 3.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.709091 3 C pz 104 0.703156 4 C pz
162 -0.687194 6 C pz 191 -0.688232 7 C pz
158 0.235657 6 C pz 187 0.235405 7 C pz
46 -0.215190 2 C pz 133 -0.210554 5 C pz
71 -0.162044 3 C pz 100 -0.162281 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030610D-02
MO Center= -2.2D-02, 1.3D+00, -3.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.292144 6 C s 188 -8.291349 7 C s
73 7.178857 3 C px 102 7.202880 4 C px
189 -6.683028 7 C px 160 -6.539170 6 C px
72 6.490688 3 C s 101 -6.490963 4 C s
161 -4.937871 6 C py 190 4.756063 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048006D-01
MO Center= 1.5D-02, -1.0D+00, 8.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.765637 2 C s 130 19.766278 5 C s
72 -11.764037 3 C s 101 -11.762959 4 C s
159 -7.291372 6 C s 188 -7.290832 7 C s
131 -6.727232 5 C px 44 6.681880 2 C px
190 -5.131518 7 C py 161 -5.092654 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106125D-01
MO Center= -3.5D-02, 2.3D+00, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.116201 2 C s 130 26.117659 5 C s
159 -19.750207 6 C s 188 -19.749115 7 C s
44 7.867729 2 C px 131 -7.641327 5 C px
132 -7.566645 5 C py 45 -7.353681 2 C py
246 -6.676686 10 H s 256 -6.675926 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153303D-01
MO Center= -7.6D-03, 4.3D-01, -1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.171644 3 C px 102 18.259005 4 C px
72 17.531648 3 C s 101 -17.533612 4 C s
43 11.783566 2 C s 130 -11.778904 5 C s
132 -9.841500 5 C py 45 9.779419 2 C py
189 -7.622710 7 C px 160 -7.584206 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214789D-01
MO Center= 3.5D-02, -2.4D+00, 2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.002466 6 C s 188 7.001041 7 C s
266 -5.690808 12 H s 276 -5.691597 13 H s
160 5.201011 6 C px 189 -5.111425 7 C px
43 -4.797809 2 C s 130 -4.797103 5 C s
103 -3.284750 4 C py 74 -3.259152 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302446D-01
MO Center= 8.2D-04, -7.2D-02, -1.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.224192 2 C pz 133 3.216778 5 C pz
162 -1.562286 6 C pz 191 -1.564986 7 C pz
75 -1.533677 3 C pz 104 -1.537843 4 C pz
131 0.405970 5 C px 44 0.340361 2 C px
42 -0.326805 2 C pz 129 -0.326298 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360300D-01
MO Center= 2.5D-03, -1.8D-01, -5.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.856002 3 C pz 104 -2.819688 4 C pz
191 -1.917241 7 C pz 162 1.879169 6 C pz
46 -0.764875 2 C pz 133 0.764869 5 C pz
102 -0.493392 4 C px 160 0.389307 6 C px
71 -0.385755 3 C pz 100 0.385697 4 C pz
Vector 50 Occ=0.000000D+00 E= 1.374485D-01
MO Center= 1.1D-03, -1.0D-01, -2.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.396762 5 C py 45 2.368118 2 C py
43 -1.903162 2 C s 130 -1.903602 5 C s
72 1.726023 3 C s 101 1.723678 4 C s
73 1.711112 3 C px 102 -1.660412 4 C px
103 -1.593913 4 C py 74 -1.548472 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393957D-01
MO Center= -1.3D-02, 8.2D-01, -1.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.650654 3 C s 101 25.652342 4 C s
43 -21.401071 2 C s 130 -21.401586 5 C s
45 -10.831234 2 C py 132 -10.861376 5 C py
159 -8.493815 6 C s 188 -8.492007 7 C s
102 7.302656 4 C px 73 -7.186804 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413816D-01
MO Center= -4.6D-03, 2.8D-01, -8.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.495888 6 C px 189 -14.350275 7 C px
45 13.370814 2 C py 132 -13.362842 5 C py
73 11.603731 3 C px 102 11.338699 4 C px
159 11.095065 6 C s 188 -11.096785 7 C s
246 8.896701 10 H s 256 -8.897193 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461821D-01
MO Center= 1.9D-05, -5.3D-02, -6.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.196141 2 C pz 133 -5.193453 5 C pz
162 4.395170 6 C pz 191 -4.373118 7 C pz
75 -4.221649 3 C pz 104 4.200240 4 C pz
131 -0.614671 5 C px 189 -0.604727 7 C px
44 0.587907 2 C px 102 0.573682 4 C px
Vector 54 Occ=0.000000D+00 E= 1.550136D-01
MO Center= 2.5D-02, -1.7D+00, 2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.306075 3 C s 101 -17.308217 4 C s
160 -15.964845 6 C px 189 -15.897445 7 C px
102 15.464726 4 C px 73 15.230609 3 C px
159 11.892968 6 C s 188 -11.889961 7 C s
132 -10.942408 5 C py 45 10.871056 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603834D-01
MO Center= -6.7D-03, 4.0D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.226816 2 C s 130 -24.229524 5 C s
159 -17.532043 6 C s 188 17.529938 7 C s
189 11.086870 7 C px 160 10.814907 6 C px
72 9.322603 3 C s 101 -9.318552 4 C s
161 9.047534 6 C py 190 -8.746080 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774249D-01
MO Center= 5.9D-03, -4.4D-01, -8.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.193244 3 C s 101 36.193604 4 C s
159 -30.925056 6 C s 188 -30.926327 7 C s
45 -21.128789 2 C py 132 -20.927926 5 C py
189 12.287431 7 C px 160 -12.167558 6 C px
74 -8.388900 3 C py 103 -8.222203 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899464D-01
MO Center= 2.6D-03, -2.2D-01, -3.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.917194 6 C pz 191 -4.883922 7 C pz
104 4.598148 4 C pz 75 -4.553747 3 C pz
46 4.462987 2 C pz 133 -4.466616 5 C pz
73 -0.723485 3 C px 189 -0.699234 7 C px
158 -0.607153 6 C pz 187 0.607987 7 C pz
Vector 58 Occ=0.000000D+00 E= 1.945641D-01
MO Center= -1.2D-02, 8.1D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.548072 3 C s 101 48.528008 4 C s
159 -41.377605 6 C s 188 -41.362578 7 C s
132 -29.541503 5 C py 45 -29.348927 2 C py
102 15.995144 4 C px 73 -15.827674 3 C px
161 -8.915412 6 C py 190 -8.762072 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958678D-01
MO Center= 3.8D-03, -2.8D-01, 1.9D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.808659 2 C s 130 -52.810732 5 C s
72 31.926913 3 C s 101 -31.954229 4 C s
102 30.956617 4 C px 73 30.616157 3 C px
159 -19.814838 6 C s 188 19.840507 7 C s
189 15.050626 7 C px 160 14.686013 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083118D-01
MO Center= -1.5D-03, 5.3D-02, -5.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.179392 2 C s 130 69.176425 5 C s
159 -32.692354 6 C s 188 -32.686626 7 C s
72 -31.354743 3 C s 101 -31.352369 4 C s
44 18.615730 2 C px 131 -18.592362 5 C px
103 11.393124 4 C py 74 11.310411 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126723D-01
MO Center= 8.9D-03, -6.1D-01, 3.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.813118 6 C s 188 -43.823928 7 C s
189 -37.557639 7 C px 160 -37.207156 6 C px
45 27.044216 2 C py 132 -27.129058 5 C py
43 -23.879437 2 C s 130 23.887290 5 C s
72 22.000014 3 C s 101 -21.996556 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227652D-01
MO Center= -8.0D-03, 5.1D-01, -9.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.132126 3 C s 101 -25.148871 4 C s
189 -22.624541 7 C px 160 -22.406299 6 C px
159 21.028500 6 C s 188 -20.986206 7 C s
102 18.154848 4 C px 73 17.840592 3 C px
45 16.431792 2 C py 132 -16.205674 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266363D-01
MO Center= 1.2D-02, -6.6D-02, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.498322 6 C s 188 5.502976 7 C s
130 -3.790475 5 C s 43 -3.738995 2 C s
133 -2.576536 5 C pz 46 -2.336738 2 C pz
132 2.238640 5 C py 45 2.220664 2 C py
220 1.577326 8 O pz 17 1.569446 1 O pz
Vector 64 Occ=0.000000D+00 E= 2.317199D-01
MO Center= -1.1D-02, 4.8D-02, -8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.256564 6 C s 188 63.265296 7 C s
43 -48.715448 2 C s 130 -48.715724 5 C s
132 24.573464 5 C py 45 24.200459 2 C py
44 -13.582301 2 C px 131 12.897501 5 C px
161 12.336336 6 C py 190 12.093929 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559684D-01
MO Center= -1.4D-02, 9.3D-01, -7.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.923452 3 C s 101 -43.923906 4 C s
102 37.360728 4 C px 73 36.840020 3 C px
189 -23.235916 7 C px 159 22.990687 6 C s
188 -22.991936 7 C s 160 -22.851793 6 C px
45 21.784235 2 C py 132 -21.652685 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631371D-01
MO Center= 1.9D-03, -1.7D-01, -1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.093739 6 C s 188 29.094996 7 C s
43 -16.805975 2 C s 72 -16.740788 3 C s
101 -16.734487 4 C s 130 -16.801627 5 C s
45 15.260979 2 C py 132 15.325395 5 C py
189 -7.211531 7 C px 160 7.022446 6 C px
Vector 67 Occ=0.000000D+00 E= 2.740814D-01
MO Center= 8.1D-03, -5.6D-01, 5.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.215074 3 C s 101 11.220091 4 C s
159 -10.713277 6 C s 188 -10.710057 7 C s
160 -8.824709 6 C px 189 8.692808 7 C px
73 -7.063769 3 C px 45 -6.931464 2 C py
102 6.965683 4 C px 132 -6.886343 5 C py
Vector 68 Occ=0.000000D+00 E= 2.840493D-01
MO Center= -1.9D-02, 1.3D+00, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 35.384089 3 C px 102 35.556902 4 C px
72 31.781616 3 C s 101 -31.792901 4 C s
43 20.786641 2 C s 130 -20.777479 5 C s
45 19.849872 2 C py 132 -19.926459 5 C py
159 12.665421 6 C s 188 -12.662185 7 C s
Vector 69 Occ=0.000000D+00 E= 2.853861D-01
MO Center= 1.0D-04, -4.5D-02, -4.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -5.145738 5 C pz 46 5.093833 2 C pz
73 -3.559659 3 C px 104 3.397192 4 C pz
191 -3.147103 7 C pz 72 -3.071280 3 C s
101 2.920226 4 C s 102 -2.897758 4 C px
162 2.889215 6 C pz 75 -2.649973 3 C pz
Vector 70 Occ=0.000000D+00 E= 2.972342D-01
MO Center= 9.1D-03, -5.5D-01, 5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.544166 3 C s 101 41.570987 4 C s
159 -32.995151 6 C s 188 -33.049246 7 C s
45 -25.429265 2 C py 132 -25.331835 5 C py
43 -12.435592 2 C s 130 -12.359946 5 C s
160 -11.012621 6 C px 189 11.026220 7 C px
Vector 71 Occ=0.000000D+00 E= 2.981630D-01
MO Center= -9.7D-03, 5.4D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.487040 2 C s 130 -41.510000 5 C s
159 -30.081977 6 C s 188 30.024592 7 C s
189 22.876339 7 C px 160 22.392548 6 C px
74 19.013668 3 C py 103 -18.792238 4 C py
161 15.931669 6 C py 190 -15.312007 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071038D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.123993 6 C px 189 -40.136106 7 C px
72 37.089448 3 C s 101 -37.087537 4 C s
73 35.356999 3 C px 102 35.517050 4 C px
159 35.222677 6 C s 188 -35.225661 7 C s
45 32.246711 2 C py 132 -32.237038 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293544D-01
MO Center= -2.8D-03, 1.7D-01, -3.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.279872 6 C s 188 22.278092 7 C s
43 -16.185516 2 C s 130 -16.186992 5 C s
132 12.907476 5 C py 45 12.681196 2 C py
72 -9.545297 3 C s 101 -9.548735 4 C s
44 -8.492882 2 C px 73 8.200398 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452932D-01
MO Center= 1.6D-02, -1.1D+00, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.016296 2 C s 130 -22.007162 5 C s
159 -21.353880 6 C s 188 21.343576 7 C s
189 16.930164 7 C px 160 16.518374 6 C px
161 13.825386 6 C py 190 -13.367217 7 C py
103 8.005372 4 C py 74 -7.961998 3 C py
Vector 75 Occ=0.000000D+00 E= 3.548098D-01
MO Center= 5.7D-03, -3.1D-01, 1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.197977 7 C s 159 -22.852434 6 C s
130 -22.452097 5 C s 160 22.428607 6 C px
189 22.430213 7 C px 43 21.736987 2 C s
132 11.162254 5 C py 45 -11.014928 2 C py
276 6.159862 13 H s 266 -6.126190 12 H s
Vector 76 Occ=0.000000D+00 E= 3.549732D-01
MO Center= -6.9D-03, 3.7D-01, -5.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.428846 2 C s 130 66.197353 5 C s
159 -32.395629 6 C s 188 -32.152348 7 C s
72 -21.902556 3 C s 101 -21.870688 4 C s
44 13.800906 2 C px 131 -13.665751 5 C px
161 -9.854596 6 C py 190 -9.853696 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592447D-01
MO Center= -2.7D-03, 3.8D-02, -6.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.241677 3 C px 102 12.178961 4 C px
72 11.792552 3 C s 101 -11.797461 4 C s
43 10.264740 2 C s 130 -10.255920 5 C s
14 -9.843909 1 O s 217 9.838093 8 O s
132 -8.671396 5 C py 45 8.560767 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637413D-01
MO Center= -5.7D-05, 5.7D-02, -5.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.796977 1 O s 217 5.804531 8 O s
72 5.070113 3 C s 101 5.059189 4 C s
44 4.791752 2 C px 131 -4.723526 5 C px
73 -4.280831 3 C px 102 4.268650 4 C px
43 -3.374795 2 C s 130 -3.377944 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918233D-01
MO Center= 1.2D-02, -8.3D-01, 7.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.187656 6 C s 188 31.187646 7 C s
72 -18.097148 3 C s 101 -18.098812 4 C s
43 -17.128785 2 C s 130 -17.130128 5 C s
132 16.900919 5 C py 45 16.740981 2 C py
161 10.495055 6 C py 190 10.489948 7 C py
Vector 80 Occ=0.000000D+00 E= 4.219289D-01
MO Center= 1.1D-03, -3.0D-02, 2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.786593 2 C s 130 -44.783481 5 C s
159 -23.108330 6 C s 188 23.093792 7 C s
72 21.070953 3 C s 101 -21.058481 4 C s
189 19.440601 7 C px 160 19.065701 6 C px
102 18.508965 4 C px 73 18.157388 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285325D-01
MO Center= 5.5D-03, -4.1D-01, 3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.386391 3 C s 101 15.395460 4 C s
159 -13.249944 6 C s 188 -13.260943 7 C s
132 -10.914129 5 C py 45 -10.705531 2 C py
14 7.762449 1 O s 44 7.757556 2 C px
217 7.758543 8 O s 131 -7.425939 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474663D-01
MO Center= -1.2D-02, 7.2D-01, -1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.853130 6 C s 188 21.854188 7 C s
72 -17.516211 3 C s 101 -17.516621 4 C s
132 11.515949 5 C py 45 11.368221 2 C py
68 6.245563 3 C s 97 6.245053 4 C s
44 -5.500379 2 C px 73 5.420180 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754277D-01
MO Center= -9.4D-03, 5.6D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.368912 3 C s 97 -8.368922 4 C s
72 -7.613557 3 C s 101 7.602789 4 C s
74 -7.525187 3 C py 103 7.475528 4 C py
159 -7.223568 6 C s 188 7.226569 7 C s
189 6.920275 7 C px 160 6.726218 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812219D-01
MO Center= -1.3D-03, 3.8D-02, -8.6D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.044573 3 C s 101 30.050667 4 C s
43 -15.382424 2 C s 130 -15.376229 5 C s
45 -14.193499 2 C py 132 -14.091483 5 C py
159 -14.118411 6 C s 188 -14.119875 7 C s
102 6.288354 4 C px 73 -6.136464 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888377D-01
MO Center= -2.2D-03, 1.8D-01, 3.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.451967 5 C pz 46 1.438555 2 C pz
75 -0.687139 3 C pz 104 -0.674253 4 C pz
162 -0.611304 6 C pz 191 -0.596350 7 C pz
17 -0.496442 1 O pz 220 -0.498161 8 O pz
55 -0.476246 2 C dxz 142 0.475835 5 C dxz
Vector 86 Occ=0.000000D+00 E= 4.933156D-01
MO Center= -7.2D-03, 3.9D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.558303 2 C s 130 5.552612 5 C s
39 4.503426 2 C s 126 4.503147 5 C s
14 -4.308134 1 O s 217 -4.308681 8 O s
235 3.630485 9 H s 285 3.630747 14 H s
72 2.512089 3 C s 101 2.511402 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049011D-01
MO Center= 6.9D-03, -5.2D-01, -1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.229172 6 C s 188 -11.227338 7 C s
155 -8.675935 6 C s 184 8.674994 7 C s
43 -8.286704 2 C s 130 8.285186 5 C s
161 -6.459935 6 C py 190 6.316447 7 C py
68 5.438713 3 C s 97 -5.438343 4 C s
center of mass
--------------
x = -0.00044855 y = -0.02491647 z = -0.00690030
moments of inertia (a.u.)
------------------
335.072864223875 -11.700244233105 139.029118174456
-11.700244233105 1217.504634771846 5.763751504503
139.029118174456 5.763751504503 1520.276259617027
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.016074 0.017836 0.017836 -0.051745
1 0 1 0 1.016555 0.438796 0.438796 0.138963
1 0 0 1 -0.019149 0.207415 0.207415 -0.433979
2 2 0 0 -33.302316 -339.593340 -339.593340 645.884363
2 1 1 0 -0.065675 -3.004923 -3.004923 5.944170
2 1 0 1 -0.493098 37.128008 37.128008 -74.749114
2 0 2 0 -29.511970 -111.863161 -111.863161 194.214353
2 0 1 1 -0.122098 1.631437 1.631437 -3.384972
2 0 0 2 -37.463275 -23.077523 -23.077523 8.691771
Line search:
step= 1.00 grad=-2.2D-06 hess= 8.0D-07 energy= -382.822298 mode=accept
new step= 1.00 predicted energy= -382.822298
--------
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 O 8.0000 -2.74856938 -0.11280830 0.31561243
2 C 6.0000 -1.38609254 -0.02780743 0.15720634
3 C 6.0000 -0.71038724 1.18258740 0.06192335
4 C 6.0000 0.67338101 1.20161676 -0.09826559
5 C 6.0000 1.38561369 0.01032350 -0.16357692
6 C 6.0000 0.70637184 -1.20206936 -0.06899450
7 C 6.0000 -0.67056932 -1.22101745 0.09027951
8 O 8.0000 2.75001844 -0.03713771 -0.32100652
9 H 1.0000 -3.12661206 0.77029996 0.34393143
10 H 1.0000 -1.25672874 2.11662639 0.11006499
11 H 1.0000 1.19069767 2.15029500 -0.17332797
12 H 1.0000 1.26761493 -2.12394743 -0.12307938
13 H 1.0000 -1.20407049 -2.15796765 0.16301506
14 H 1.0000 3.10021909 0.85599736 -0.37853636
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.8911695759
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0517453709 0.1389630002 -0.4339790968
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.43073E-07
Largest S eigenvalue : 5.77289E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.77D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 9725.0
Time prior to 1st pass: 9725.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222984190 -7.28D+02 2.03D-06 1.31D-07 9820.3
d= 0,ls=0.0,diis 2 -382.8222983784 4.07D-08 1.35D-06 4.83D-07 9915.5
Total DFT energy = -382.822298378356
One electron energy = -1203.218164870062
Coulomb energy = 527.553900888667
Exchange-Corr. energy = -52.049203972899
Nuclear repulsion energy = 344.891169575938
Numeric. integr. density = 58.000003971807
Total iterative time = 190.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017926D+01
MO Center= 2.0D-02, -1.2D+00, 1.0D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.400257 6 C s 175 -0.399094 7 C s
147 0.320543 6 C s 176 -0.319611 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065745D+00
MO Center= -6.3D-04, 7.2D-02, -5.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358919 1 O s 209 0.359052 8 O s
10 0.240157 1 O s 213 0.240252 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064705D+00
MO Center= -2.5D-03, 7.3D-02, -4.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360333 1 O s 209 -0.360200 8 O s
10 0.254854 1 O s 213 -0.254766 8 O s
Vector 11 Occ=2.000000D+00 E=-8.594295D-01
MO Center= -9.0D-04, 2.9D-02, -4.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209868 3 C s 93 0.209867 4 C s
151 0.205267 6 C s 180 0.205268 7 C s
35 0.185798 2 C s 122 0.185790 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620304D-01
MO Center= -9.5D-04, 3.0D-02, -4.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251008 3 C s 93 0.251002 4 C s
151 -0.249865 6 C s 180 -0.249866 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427507D-01
MO Center= -2.3D-04, -1.4D-02, -3.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280856 2 C s 122 -0.280856 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400936D-01
MO Center= -4.6D-03, 2.7D-01, -7.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217249 3 C s 93 -0.217249 4 C s
151 0.167412 6 C s 180 -0.167403 7 C s
Vector 15 Occ=2.000000D+00 E=-6.257012D-01
MO Center= 1.9D-03, -1.5D-01, -2.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208831 2 C s 122 0.208834 5 C s
7 0.151629 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606189D-01
MO Center= -4.8D-03, 2.8D-01, -7.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166279 6 C s 188 0.166278 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429935D-01
MO Center= 4.0D-03, -2.9D-01, -8.8D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187706 1 O px 210 0.184326 8 O px
151 0.174879 6 C s 180 -0.174879 7 C s
43 -0.164165 2 C s 130 0.164160 5 C s
102 -0.152332 4 C px 73 -0.151552 3 C px
Vector 18 Occ=2.000000D+00 E=-5.023176D-01
MO Center= -3.9D-03, 2.3D-01, -6.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176328 3 C px 94 -0.177015 4 C px
72 0.157694 3 C s 101 0.157693 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584557D-01
MO Center= -7.8D-03, 4.8D-01, -1.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164555 2 C s 122 -0.164555 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367582D-01
MO Center= -4.6D-03, 2.7D-01, -7.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150643 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249412D-01
MO Center= -1.9D-04, -4.9D-03, -4.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179142 1 O pz 212 0.179551 8 O pz
38 0.159452 2 C pz 125 0.159174 5 C pz
13 0.153588 1 O pz 216 0.153863 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.176276D-01
MO Center= 1.4D-02, -9.7D-01, 9.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253930 6 C px 181 -0.252894 7 C px
148 0.179873 6 C px 177 -0.179241 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142288D-01
MO Center= 5.4D-03, -3.7D-01, 1.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191695 1 O py 211 -0.187901 8 O py
10 -0.168133 1 O s 213 0.168138 8 O s
Vector 24 Occ=2.000000D+00 E=-3.980271D-01
MO Center= -5.8D-05, -2.9D-02, -3.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248311 1 O pz 212 -0.248398 8 O pz
13 0.217978 1 O pz 216 -0.218095 8 O pz
5 0.169866 1 O pz 208 -0.169927 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737735D-01
MO Center= -3.8D-03, 2.2D-01, -6.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271664 6 C s 188 0.271663 7 C s
8 0.194740 1 O py 72 -0.193340 3 C s
101 -0.193355 4 C s 211 0.190889 8 O py
94 -0.166309 4 C px 65 0.165454 3 C px
45 0.157177 2 C py 132 0.157242 5 C py
Vector 26 Occ=2.000000D+00 E=-3.508896D-01
MO Center= 1.3D-03, -1.1D-01, -3.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170714 2 C py 124 -0.170137 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193815D-01
MO Center= -1.1D-03, 4.1D-02, -4.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235574 1 O pz 212 0.235552 8 O pz
13 0.214645 1 O pz 216 0.214632 8 O pz
5 0.161365 1 O pz 208 0.161351 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659803D-01
MO Center= 9.2D-04, -8.8D-02, -2.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207432 6 C pz 183 -0.207464 7 C pz
67 0.193886 3 C pz 96 0.193841 4 C pz
158 -0.169709 6 C pz 187 -0.169773 7 C pz
71 0.161828 3 C pz 100 0.161748 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152422D-01
MO Center= -6.7D-04, 2.0D-02, -3.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194863 2 C pz 125 0.194835 5 C pz
9 0.185867 1 O pz 212 -0.185822 8 O pz
13 0.182664 1 O pz 42 -0.182325 2 C pz
129 0.182263 5 C pz 216 -0.182619 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.447808D-02
MO Center= -9.2D-04, 3.4D-02, -4.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.549881 3 C pz 104 -0.547620 4 C pz
162 0.382590 6 C pz 191 -0.382433 7 C pz
71 0.301756 3 C pz 100 -0.301652 4 C pz
158 0.293835 6 C pz 187 -0.293618 7 C pz
154 0.203209 6 C pz 183 -0.203210 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570742D-02
MO Center= -3.3D-02, 2.2D+00, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.627064 2 C s 130 3.627573 5 C s
246 -1.724417 10 H s 256 -1.724706 11 H s
103 1.245295 4 C py 74 1.233985 3 C py
72 -0.886640 3 C s 101 -0.886304 4 C s
131 -0.677666 5 C px 44 0.668425 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002905D-02
MO Center= -2.5D-02, 1.5D+00, -2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.921245 2 C s 130 -1.919934 5 C s
159 -1.428508 6 C s 188 1.427899 7 C s
246 -1.327749 10 H s 256 1.327099 11 H s
74 1.067212 3 C py 103 -1.067853 4 C py
236 -1.017339 9 H s 286 1.017212 14 H s
Vector 33 Occ=0.000000D+00 E= 5.521248D-03
MO Center= -7.3D-04, 3.8D-02, -1.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.582993 5 C pz 46 0.579768 2 C pz
42 0.438758 2 C pz 129 0.438764 5 C pz
104 -0.367209 4 C pz 75 -0.364992 3 C pz
191 -0.317812 7 C pz 162 -0.316100 6 C pz
38 0.260864 2 C pz 125 0.260875 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.202819D-02
MO Center= 4.2D-02, -2.8D+00, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.883917 2 C s 130 3.883972 5 C s
266 -3.162591 12 H s 276 -3.162630 13 H s
72 -2.882781 3 C s 101 -2.882876 4 C s
190 -1.937233 7 C py 161 -1.889096 6 C py
160 1.777322 6 C px 189 -1.720347 7 C px
Vector 35 Occ=0.000000D+00 E= 1.671365D-02
MO Center= -3.2D-02, 2.0D+00, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.149497 6 C s 188 5.149515 7 C s
72 -4.167490 3 C s 101 -4.167912 4 C s
43 -2.947262 2 C s 130 -2.947637 5 C s
132 2.957211 5 C py 45 2.902058 2 C py
246 2.673264 10 H s 256 2.673366 11 H s
Vector 36 Occ=0.000000D+00 E= 3.795812D-02
MO Center= 1.7D-02, -1.2D+00, 5.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.633621 6 C px 189 5.547420 7 C px
266 -5.370360 12 H s 276 5.370310 13 H s
246 -4.779876 10 H s 256 4.779842 11 H s
45 -4.241965 2 C py 132 4.257333 5 C py
73 -3.821679 3 C px 102 -3.727677 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217601D-02
MO Center= -1.6D-03, 1.3D-01, 2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.535627 2 C s 130 15.536416 5 C s
159 -14.038009 6 C s 188 -14.037882 7 C s
44 6.842994 2 C px 131 -6.724624 5 C px
132 -4.004006 5 C py 45 -3.817107 2 C py
161 -3.424524 6 C py 190 -3.419909 7 C py
Vector 38 Occ=0.000000D+00 E= 5.826489D-02
MO Center= -1.0D-02, 6.4D-01, -1.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.826963 10 H s 256 -5.826806 11 H s
72 -4.772730 3 C s 101 4.772868 4 C s
74 -4.465549 3 C py 103 4.420163 4 C py
266 -3.424478 12 H s 276 3.424478 13 H s
43 -3.165189 2 C s 130 3.163949 5 C s
Vector 39 Occ=0.000000D+00 E= 6.522341D-02
MO Center= -1.1D-02, 6.6D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.401734 3 C pz 104 0.400715 4 C pz
71 -0.240703 3 C pz 100 -0.240628 4 C pz
46 0.228363 2 C pz 133 0.226336 5 C pz
Vector 40 Occ=0.000000D+00 E= 8.451241D-02
MO Center= -1.8D-02, 1.1D+00, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.876285 3 C s 101 -6.873113 4 C s
43 6.703074 2 C s 130 6.703091 5 C s
159 5.123404 6 C s 188 5.126295 7 C s
45 5.092551 2 C py 132 5.044135 5 C py
103 2.904566 4 C py 74 2.865209 3 C py
Vector 41 Occ=0.000000D+00 E= 8.476816D-02
MO Center= -3.8D-03, 3.9D-01, 5.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.479904 3 C pz 104 -1.459693 4 C pz
162 -0.752411 6 C pz 191 0.741588 7 C pz
42 -0.332440 2 C pz 129 0.332830 5 C pz
102 -0.286784 4 C px 101 0.277344 4 C s
159 -0.245941 6 C s 45 -0.204325 2 C py
Vector 42 Occ=0.000000D+00 E= 8.705430D-02
MO Center= 8.6D-03, -6.0D-01, 3.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.708987 3 C pz 104 0.703202 4 C pz
162 -0.687274 6 C pz 191 -0.688312 7 C pz
158 0.235642 6 C pz 187 0.235381 7 C pz
46 -0.214959 2 C pz 133 -0.210312 5 C pz
71 -0.162074 3 C pz 100 -0.162316 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030594D-02
MO Center= -2.2D-02, 1.3D+00, -3.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.291313 6 C s 188 -8.291247 7 C s
73 7.178393 3 C px 102 7.202149 4 C px
189 -6.682354 7 C px 160 -6.538777 6 C px
72 6.491002 3 C s 101 -6.489905 4 C s
161 -4.937849 6 C py 190 4.756193 7 C py
Vector 44 Occ=0.000000D+00 E= 1.047986D-01
MO Center= 1.5D-02, -1.0D+00, 8.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.769511 2 C s 130 19.770779 5 C s
72 -11.762591 3 C s 101 -11.761466 4 C s
159 -7.295697 6 C s 188 -7.295676 7 C s
131 -6.728046 5 C px 44 6.682978 2 C px
190 -5.132113 7 C py 161 -5.093579 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106153D-01
MO Center= -3.5D-02, 2.3D+00, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.110822 2 C s 130 26.113743 5 C s
159 -19.747976 6 C s 188 -19.746810 7 C s
44 7.866678 2 C px 131 -7.639956 5 C px
132 -7.566846 5 C py 45 -7.354559 2 C py
246 -6.676248 10 H s 256 -6.675335 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153293D-01
MO Center= -7.7D-03, 4.3D-01, -1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.170340 3 C px 102 18.257716 4 C px
72 17.530444 3 C s 101 -17.532378 4 C s
43 11.783715 2 C s 130 -11.777162 5 C s
132 -9.840761 5 C py 45 9.778128 2 C py
189 -7.621953 7 C px 160 -7.583682 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214747D-01
MO Center= 3.5D-02, -2.4D+00, 2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.007480 6 C s 188 7.006378 7 C s
266 -5.690689 12 H s 276 -5.691134 13 H s
160 5.201872 6 C px 189 -5.111836 7 C px
43 -4.802158 2 C s 130 -4.801943 5 C s
103 -3.285810 4 C py 74 -3.260091 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302441D-01
MO Center= 8.4D-04, -7.2D-02, -1.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.224111 2 C pz 133 3.216822 5 C pz
162 -1.562300 6 C pz 191 -1.564876 7 C pz
75 -1.533537 3 C pz 104 -1.538049 4 C pz
131 0.406287 5 C px 44 0.340039 2 C px
42 -0.326812 2 C pz 129 -0.326304 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360298D-01
MO Center= 2.5D-03, -1.8D-01, -5.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.856333 3 C pz 104 -2.820040 4 C pz
191 -1.916766 7 C pz 162 1.879008 6 C pz
46 -0.765401 2 C pz 133 0.765225 5 C pz
102 -0.492983 4 C px 160 0.388181 6 C px
71 -0.385691 3 C pz 100 0.385615 4 C pz
Vector 50 Occ=0.000000D+00 E= 1.374480D-01
MO Center= 1.2D-03, -1.0D-01, -2.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.400295 5 C py 45 2.370825 2 C py
43 -1.894839 2 C s 130 -1.895265 5 C s
72 1.717281 3 C s 73 1.712885 3 C px
101 1.715635 4 C s 102 -1.663039 4 C px
103 -1.592651 4 C py 74 -1.546923 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393948D-01
MO Center= -1.3D-02, 8.2D-01, -1.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.649030 3 C s 101 25.648924 4 C s
43 -21.400970 2 C s 130 -21.400745 5 C s
45 -10.827459 2 C py 132 -10.860385 5 C py
159 -8.490063 6 C s 188 -8.490893 7 C s
102 7.302977 4 C px 73 -7.184316 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413818D-01
MO Center= -4.7D-03, 2.8D-01, -8.2D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.498366 6 C px 189 -14.353002 7 C px
45 13.374503 2 C py 132 -13.364683 5 C py
73 11.609253 3 C px 102 11.343011 4 C px
159 11.096840 6 C s 188 -11.096965 7 C s
246 8.896134 10 H s 256 -8.896152 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461811D-01
MO Center= -1.8D-05, -5.3D-02, -6.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.196018 2 C pz 133 -5.193203 5 C pz
162 4.395510 6 C pz 191 -4.373287 7 C pz
75 -4.221300 3 C pz 104 4.199658 4 C pz
131 -0.614744 5 C px 189 -0.605674 7 C px
44 0.587774 2 C px 102 0.574482 4 C px
Vector 54 Occ=0.000000D+00 E= 1.550113D-01
MO Center= 2.5D-02, -1.7D+00, 2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.303172 3 C s 101 -17.305723 4 C s
160 -15.962837 6 C px 189 -15.895653 7 C px
102 15.461343 4 C px 73 15.227233 3 C px
159 11.892252 6 C s 188 -11.889300 7 C s
132 -10.939617 5 C py 45 10.868305 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603827D-01
MO Center= -6.7D-03, 4.0D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.228454 2 C s 130 -24.231175 5 C s
159 -17.535407 6 C s 188 17.532008 7 C s
189 11.089570 7 C px 160 10.817759 6 C px
72 9.322194 3 C s 101 -9.316655 4 C s
161 9.047589 6 C py 190 -8.746375 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774240D-01
MO Center= 5.9D-03, -4.4D-01, -8.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.196506 3 C s 101 36.195668 4 C s
159 -30.925417 6 C s 188 -30.926115 7 C s
45 -21.129686 2 C py 132 -20.928929 5 C py
189 12.287789 7 C px 160 -12.167697 6 C px
74 -8.388888 3 C py 103 -8.223087 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899454D-01
MO Center= 2.6D-03, -2.2D-01, -3.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.917086 6 C pz 191 -4.883763 7 C pz
104 4.598467 4 C pz 75 -4.553898 3 C pz
46 4.463041 2 C pz 133 -4.466705 5 C pz
73 -0.724362 3 C px 189 -0.699588 7 C px
158 -0.607101 6 C pz 187 0.607945 7 C pz
Vector 58 Occ=0.000000D+00 E= 1.945631D-01
MO Center= -1.2D-02, 8.1D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.542720 3 C s 101 48.529595 4 C s
159 -41.374030 6 C s 188 -41.364023 7 C s
132 -29.539593 5 C py 45 -29.348775 2 C py
102 15.991722 4 C px 73 -15.830361 3 C px
161 -8.916952 6 C py 190 -8.760790 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958662D-01
MO Center= 3.9D-03, -2.8D-01, 1.9D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.808652 2 C s 130 -52.809018 5 C s
72 31.930160 3 C s 101 -31.948852 4 C s
102 30.957446 4 C px 73 30.613850 3 C px
159 -19.819459 6 C s 188 19.835998 7 C s
189 15.051332 7 C px 160 14.685577 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083105D-01
MO Center= -1.4D-03, 5.3D-02, -5.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.179112 2 C s 130 69.179138 5 C s
159 -32.691280 6 C s 188 -32.688604 7 C s
72 -31.355815 3 C s 101 -31.353203 4 C s
44 18.615288 2 C px 131 -18.592789 5 C px
103 11.393568 4 C py 74 11.309879 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126710D-01
MO Center= 8.9D-03, -6.1D-01, 3.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.812700 6 C s 188 -43.819867 7 C s
189 -37.555194 7 C px 160 -37.204968 6 C px
45 27.043205 2 C py 132 -27.127558 5 C py
43 -23.881915 2 C s 130 23.882967 5 C s
72 21.999250 3 C s 101 -21.993519 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227626D-01
MO Center= -8.1D-03, 5.1D-01, -9.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.132365 3 C s 101 -25.148782 4 C s
189 -22.625098 7 C px 160 -22.407197 6 C px
159 21.025199 6 C s 188 -20.992010 7 C s
102 18.155747 4 C px 73 17.839559 3 C px
45 16.430944 2 C py 132 -16.207988 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266335D-01
MO Center= 1.2D-02, -6.6D-02, 9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.484021 6 C s 188 5.488184 7 C s
130 -3.777135 5 C s 43 -3.725762 2 C s
133 -2.576314 5 C pz 46 -2.337029 2 C pz
132 2.233365 5 C py 45 2.215817 2 C py
220 1.577383 8 O pz 17 1.569451 1 O pz
Vector 64 Occ=0.000000D+00 E= 2.317195D-01
MO Center= -1.1D-02, 4.8D-02, -8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.259277 6 C s 188 63.266274 7 C s
43 -48.714496 2 C s 130 -48.715072 5 C s
132 24.574117 5 C py 45 24.202524 2 C py
44 -13.581937 2 C px 131 12.897290 5 C px
161 12.335910 6 C py 190 12.094263 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559686D-01
MO Center= -1.4D-02, 9.3D-01, -7.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.926299 3 C s 101 -43.929629 4 C s
102 37.364560 4 C px 73 36.844697 3 C px
189 -23.238171 7 C px 159 22.994705 6 C s
188 -22.991505 7 C s 160 -22.853252 6 C px
45 21.788095 2 C py 132 -21.654071 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631365D-01
MO Center= 2.0D-03, -1.7D-01, -1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.090557 6 C s 188 29.096651 7 C s
43 -16.803685 2 C s 72 -16.743511 3 C s
101 -16.733376 4 C s 130 -16.800617 5 C s
45 15.259525 2 C py 132 15.326530 5 C py
189 -7.209725 7 C px 160 7.024845 6 C px
Vector 67 Occ=0.000000D+00 E= 2.740795D-01
MO Center= 8.2D-03, -5.6D-01, 5.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.210990 3 C s 101 11.216078 4 C s
159 -10.706816 6 C s 188 -10.703438 7 C s
160 -8.822943 6 C px 189 8.691221 7 C px
73 -7.062811 3 C px 102 6.965005 4 C px
45 -6.927850 2 C py 132 -6.882892 5 C py
Vector 68 Occ=0.000000D+00 E= 2.840517D-01
MO Center= -1.9D-02, 1.3D+00, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 35.375384 3 C px 102 35.548122 4 C px
72 31.771265 3 C s 101 -31.786242 4 C s
43 20.791646 2 C s 130 -20.779470 5 C s
45 19.842404 2 C py 132 -19.917347 5 C py
159 12.654527 6 C s 188 -12.649986 7 C s
Vector 69 Occ=0.000000D+00 E= 2.853831D-01
MO Center= -1.6D-05, -4.5D-02, -4.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -5.145893 5 C pz 46 5.093582 2 C pz
73 -3.583039 3 C px 104 3.399765 4 C pz
191 -3.147726 7 C pz 72 -3.091895 3 C s
101 2.941265 4 C s 102 -2.921174 4 C px
162 2.888303 6 C pz 75 -2.647163 3 C pz
Vector 70 Occ=0.000000D+00 E= 2.972317D-01
MO Center= 9.0D-03, -5.5D-01, 5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.549544 3 C s 101 41.568290 4 C s
159 -32.999294 6 C s 188 -33.048263 7 C s
45 -25.429561 2 C py 132 -25.333805 5 C py
43 -12.428986 2 C s 130 -12.365792 5 C s
160 -11.011939 6 C px 189 11.028553 7 C px
Vector 71 Occ=0.000000D+00 E= 2.981635D-01
MO Center= -9.6D-03, 5.4D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.486689 2 C s 130 -41.506512 5 C s
159 -30.079051 6 C s 188 30.029083 7 C s
189 22.875259 7 C px 160 22.393837 6 C px
74 19.013561 3 C py 103 -18.790770 4 C py
161 15.932890 6 C py 190 -15.313002 7 C py
Vector 72 Occ=0.000000D+00 E= 3.070972D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.126303 6 C px 189 -40.138874 7 C px
72 37.092288 3 C s 101 -37.092607 4 C s
73 35.361727 3 C px 102 35.521201 4 C px
159 35.227028 6 C s 188 -35.227445 7 C s
45 32.250471 2 C py 132 -32.239163 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293558D-01
MO Center= -2.7D-03, 1.7D-01, -3.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.282953 6 C s 188 22.278777 7 C s
43 -16.190291 2 C s 130 -16.188963 5 C s
132 12.907707 5 C py 45 12.681569 2 C py
72 -9.544587 3 C s 101 -9.547713 4 C s
44 -8.493949 2 C px 73 8.200369 3 C px
Vector 74 Occ=0.000000D+00 E= 3.452895D-01
MO Center= 1.6D-02, -1.1D+00, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.013286 2 C s 130 -22.009276 5 C s
159 -21.352420 6 C s 188 21.346097 7 C s
189 16.931061 7 C px 160 16.519420 6 C px
161 13.824719 6 C py 190 -13.365798 7 C py
103 8.005452 4 C py 74 -7.963172 3 C py
Vector 75 Occ=0.000000D+00 E= 3.548079D-01
MO Center= 6.0D-03, -3.1D-01, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.240005 7 C s 159 -22.810500 6 C s
130 -22.532147 5 C s 160 22.429511 6 C px
189 22.431849 7 C px 43 21.644960 2 C s
132 11.170806 5 C py 45 -11.015534 2 C py
276 6.165375 13 H s 266 -6.123417 12 H s
Vector 76 Occ=0.000000D+00 E= 3.549730D-01
MO Center= -6.9D-03, 3.7D-01, -5.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.457165 2 C s 130 66.169224 5 C s
159 -32.427664 6 C s 188 -32.121928 7 C s
72 -21.907254 3 C s 101 -21.864569 4 C s
44 13.807326 2 C px 131 -13.660071 5 C px
161 -9.853878 6 C py 190 -9.853559 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592424D-01
MO Center= -2.2D-03, 3.8D-02, -6.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.238768 3 C px 102 12.179462 4 C px
72 11.790543 3 C s 101 -11.798344 4 C s
43 10.283921 2 C s 130 -10.260383 5 C s
14 -9.845411 1 O s 217 9.840579 8 O s
132 -8.668160 5 C py 45 8.555742 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637388D-01
MO Center= -9.8D-04, 5.7D-02, -5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.799836 1 O s 217 5.802317 8 O s
72 5.068351 3 C s 101 5.063679 4 C s
44 4.793074 2 C px 131 -4.722240 5 C px
73 -4.284347 3 C px 102 4.265629 4 C px
43 -3.377049 2 C s 130 -3.378068 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918184D-01
MO Center= 1.2D-02, -8.3D-01, 7.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.185938 6 C s 188 31.186674 7 C s
72 -18.098095 3 C s 101 -18.098826 4 C s
43 -17.126626 2 C s 130 -17.127866 5 C s
132 16.900762 5 C py 45 16.740299 2 C py
161 10.494876 6 C py 190 10.489483 7 C py
Vector 80 Occ=0.000000D+00 E= 4.219271D-01
MO Center= 1.3D-03, -3.0D-02, 2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.786258 2 C s 130 -44.784099 5 C s
159 -23.109904 6 C s 188 23.093384 7 C s
72 21.071649 3 C s 101 -21.056447 4 C s
189 19.441296 7 C px 160 19.066335 6 C px
102 18.509117 4 C px 73 18.156553 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285287D-01
MO Center= 5.4D-03, -4.1D-01, 2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.381822 3 C s 101 15.394671 4 C s
159 -13.244152 6 C s 188 -13.259015 7 C s
132 -10.911923 5 C py 45 -10.703987 2 C py
14 7.762469 1 O s 44 7.756923 2 C px
217 7.757127 8 O s 131 -7.424449 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474695D-01
MO Center= -1.2D-02, 7.2D-01, -1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.855135 6 C s 188 21.855736 7 C s
72 -17.517904 3 C s 101 -17.518376 4 C s
132 11.517298 5 C py 45 11.369607 2 C py
68 6.245823 3 C s 97 6.245674 4 C s
44 -5.501526 2 C px 73 5.421015 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754309D-01
MO Center= -9.4D-03, 5.6D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.368629 3 C s 97 -8.368276 4 C s
72 -7.614991 3 C s 101 7.605266 4 C s
74 -7.525787 3 C py 103 7.475771 4 C py
159 -7.223045 6 C s 188 7.226046 7 C s
189 6.919883 7 C px 160 6.725516 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812199D-01
MO Center= -1.3D-03, 3.8D-02, -8.6D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.044669 3 C s 101 30.050172 4 C s
43 -15.380931 2 C s 130 -15.375243 5 C s
45 -14.193294 2 C py 132 -14.091344 5 C py
159 -14.118258 6 C s 188 -14.119583 7 C s
102 6.288317 4 C px 73 -6.136225 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888388D-01
MO Center= -2.1D-03, 1.8D-01, 3.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.451987 5 C pz 46 1.438537 2 C pz
75 -0.687097 3 C pz 104 -0.674180 4 C pz
162 -0.611390 6 C pz 191 -0.596368 7 C pz
17 -0.496441 1 O pz 220 -0.498145 8 O pz
55 -0.476237 2 C dxz 142 0.475847 5 C dxz
Vector 86 Occ=0.000000D+00 E= 4.933163D-01
MO Center= -7.1D-03, 3.9D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.560146 2 C s 130 5.555148 5 C s
39 4.503573 2 C s 126 4.503293 5 C s
14 -4.308252 1 O s 217 -4.308705 8 O s
235 3.630730 9 H s 285 3.631025 14 H s
72 2.508521 3 C s 101 2.508150 4 C s
Vector 87 Occ=0.000000D+00 E= 5.048972D-01
MO Center= 7.0D-03, -5.2D-01, -1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.228622 6 C s 188 -11.226950 7 C s
155 -8.676048 6 C s 184 8.675556 7 C s
43 -8.286911 2 C s 130 8.286001 5 C s
161 -6.459553 6 C py 190 6.316000 7 C py
68 5.439398 3 C s 97 -5.438937 4 C s
center of mass
--------------
x = -0.00044855 y = -0.02491647 z = -0.00690030
moments of inertia (a.u.)
------------------
335.072864223875 -11.700244233105 139.029118174456
-11.700244233105 1217.504634771846 5.763751504503
139.029118174456 5.763751504503 1520.276259617027
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.016178 0.017784 0.017784 -0.051745
1 0 1 0 1.017114 0.439075 0.439075 0.138963
1 0 0 1 -0.019004 0.207487 0.207487 -0.433979
2 2 0 0 -33.302957 -339.593660 -339.593660 645.884363
2 1 1 0 -0.065617 -3.004894 -3.004894 5.944170
2 1 0 1 -0.493000 37.128057 37.128057 -74.749114
2 0 2 0 -29.511600 -111.862976 -111.862976 194.214353
2 0 1 1 -0.122114 1.631429 1.631429 -3.384972
2 0 0 2 -37.463051 -23.077411 -23.077411 8.691771
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.194043 -0.213177 0.596421 0.000043 0.000023 0.000003
2 C -2.619335 -0.052548 0.297077 -0.000168 0.000060 0.000078
3 C -1.342437 2.234766 0.117018 0.000088 0.000061 0.000045
4 C 1.272506 2.270726 -0.185695 -0.000081 0.000053 0.000060
5 C 2.618430 0.019509 -0.309116 0.000197 0.000061 0.000057
6 C 1.334849 -2.271582 -0.130381 0.000053 -0.000029 0.000014
7 C -1.267192 -2.307388 0.170604 -0.000059 -0.000030 -0.000001
8 O 5.196781 -0.070180 -0.606614 -0.000054 0.000003 0.000012
9 H -5.908440 1.455656 0.649936 0.000021 -0.000033 -0.000020
10 H -2.374873 3.999844 0.207993 -0.000049 -0.000035 -0.000057
11 H 2.250092 4.063468 -0.327542 0.000035 -0.000033 -0.000071
12 H 2.395445 -4.013679 -0.232586 0.000020 -0.000042 -0.000052
13 H -2.275363 -4.077968 0.308054 -0.000029 -0.000047 -0.000041
14 H 5.858565 1.617600 -0.715330 -0.000018 -0.000013 -0.000025
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.16 | 285.36 |
----------------------------------------
| WALL | 0.17 | 285.96 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -382.82229838 -1.4D-06 0.00011 0.00003 0.00148 0.00595 10242.9
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 1.37429 -0.00007
2 Stretch 1 9 0.96104 -0.00004
3 Stretch 2 3 1.38950 0.00006
4 Stretch 2 7 1.39291 0.00008
5 Stretch 3 4 1.39314 0.00004
6 Stretch 3 10 1.08316 -0.00001
7 Stretch 4 5 1.38950 0.00006
8 Stretch 4 11 1.08316 -0.00001
9 Stretch 5 6 1.39291 0.00008
10 Stretch 5 8 1.37428 -0.00007
11 Stretch 6 7 1.38625 0.00011
12 Stretch 6 12 1.08064 0.00005
13 Stretch 7 13 1.08064 0.00005
14 Stretch 8 14 0.96106 -0.00002
15 Bend 1 2 3 122.94936 0.00001
16 Bend 1 2 7 117.50524 -0.00000
17 Bend 2 1 9 109.66677 -0.00001
18 Bend 2 3 4 120.18582 0.00002
19 Bend 2 3 10 120.18820 -0.00004
20 Bend 2 7 6 120.26833 -0.00001
21 Bend 2 7 13 119.07065 0.00001
22 Bend 3 2 7 119.54536 -0.00001
23 Bend 3 4 5 120.18718 0.00002
24 Bend 3 4 11 119.62475 0.00002
25 Bend 4 3 10 119.62590 0.00002
26 Bend 4 5 6 119.54401 -0.00001
27 Bend 4 5 8 122.94897 0.00001
28 Bend 5 4 11 120.18799 -0.00004
29 Bend 5 6 7 120.26925 -0.00001
30 Bend 5 6 12 119.06922 0.00001
31 Bend 5 8 14 109.66587 -0.00001
32 Bend 6 5 8 117.50697 0.00000
33 Bend 6 7 13 120.66097 0.00001
34 Bend 7 6 12 120.66146 0.00001
35 Torsion 1 2 3 4 -179.98720 0.00001
36 Torsion 1 2 3 10 -0.09235 -0.00001
37 Torsion 1 2 7 6 179.99687 -0.00001
38 Torsion 1 2 7 13 0.07008 0.00000
39 Torsion 2 3 4 5 -0.00367 -0.00000
40 Torsion 2 3 4 11 179.89111 -0.00002
41 Torsion 2 7 6 5 -0.00821 -0.00000
42 Torsion 2 7 6 12 -179.91406 0.00002
43 Torsion 3 2 1 9 0.16692 -0.00000
44 Torsion 3 2 7 6 0.06163 0.00001
45 Torsion 3 2 7 13 -179.86516 0.00002
46 Torsion 3 4 5 6 0.05708 0.00001
47 Torsion 3 4 5 8 179.97892 -0.00002
48 Torsion 4 3 2 7 -0.05565 -0.00001
49 Torsion 4 5 6 7 -0.05119 -0.00001
50 Torsion 4 5 6 12 179.85614 -0.00003
51 Torsion 4 5 8 14 -0.25349 0.00000
52 Torsion 5 4 3 10 -179.89912 0.00002
53 Torsion 5 6 7 13 179.91740 -0.00002
54 Torsion 6 5 4 11 -179.83711 0.00003
55 Torsion 6 5 8 14 179.66985 -0.00002
56 Torsion 7 2 1 9 -179.76594 0.00002
57 Torsion 7 2 3 10 179.83920 -0.00003
58 Torsion 7 6 5 8 -179.97725 0.00002
59 Torsion 8 5 4 11 0.08473 0.00001
60 Torsion 8 5 6 12 -0.06991 -0.00000
61 Torsion 10 3 4 11 -0.00434 -0.00000
62 Torsion 12 6 7 13 0.01155 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.43001E-07
Largest S eigenvalue : 5.76722E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.77D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 10228.1
Time prior to 1st pass: 10228.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222973123 -7.28D+02 7.75D-05 1.08D-05 10323.3
d= 0,ls=0.0,diis 2 -382.8222988441 -1.53D-06 3.76D-06 1.86D-07 10418.6
d= 0,ls=0.0,diis 3 -382.8222988462 -2.07D-09 1.10D-06 2.23D-07 10513.8
Total DFT energy = -382.822298846222
One electron energy = -1203.224390955262
Coulomb energy = 527.556860504745
Exchange-Corr. energy = -52.049228643451
Nuclear repulsion energy = 344.894460247747
Numeric. integr. density = 58.000003971519
Total iterative time = 285.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017927D+01
MO Center= 1.7D-02, -1.2D+00, 1.1D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.399542 6 C s 175 -0.399810 7 C s
147 0.319970 6 C s 176 -0.320184 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065690D+00
MO Center= 5.9D-02, 7.2D-02, -1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.363229 8 O s 6 0.354682 1 O s
213 0.243209 8 O s 10 0.237167 1 O s
Vector 10 Occ=2.000000D+00 E=-1.064649D+00
MO Center= -6.2D-02, 7.2D-02, 1.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.364500 1 O s 209 -0.355980 8 O s
10 0.257647 1 O s 213 -0.251943 8 O s
Vector 11 Occ=2.000000D+00 E=-8.594576D-01
MO Center= -8.5D-04, 2.8D-02, -4.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209801 3 C s 93 0.209809 4 C s
151 0.205318 6 C s 180 0.205307 7 C s
35 0.185790 2 C s 122 0.185805 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620534D-01
MO Center= -8.9D-04, 3.1D-02, -4.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251042 3 C s 93 0.251029 4 C s
151 -0.249856 6 C s 180 -0.249827 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427604D-01
MO Center= -2.7D-04, -1.5D-02, -4.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280860 2 C s 122 -0.280860 5 C s
Vector 14 Occ=2.000000D+00 E=-6.401033D-01
MO Center= -4.3D-03, 2.7D-01, -7.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217245 3 C s 93 -0.217263 4 C s
151 0.167419 6 C s 180 -0.167484 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256802D-01
MO Center= 1.6D-03, -1.5D-01, -2.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208877 2 C s 122 0.208873 5 C s
7 0.151572 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606331D-01
MO Center= -4.4D-03, 2.8D-01, -8.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166234 6 C s 188 0.166249 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429524D-01
MO Center= 3.4D-03, -2.9D-01, -1.1D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187711 1 O px 210 0.184354 8 O px
151 0.174838 6 C s 180 -0.174831 7 C s
43 -0.164062 2 C s 130 0.164121 5 C s
102 -0.152285 4 C px 73 -0.151513 3 C px
Vector 18 Occ=2.000000D+00 E=-5.022908D-01
MO Center= -3.9D-03, 2.3D-01, -7.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176284 3 C px 94 -0.176973 4 C px
72 0.157762 3 C s 101 0.157759 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584749D-01
MO Center= -7.8D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164553 2 C s 122 -0.164549 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367717D-01
MO Center= -4.5D-03, 2.7D-01, -7.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150659 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249269D-01
MO Center= 5.0D-04, -4.4D-03, -4.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179178 1 O pz 212 0.179468 8 O pz
38 0.159408 2 C pz 125 0.159328 5 C pz
13 0.153605 1 O pz 216 0.153816 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.176677D-01
MO Center= 1.4D-02, -9.7D-01, 8.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253771 6 C px 181 -0.253076 7 C px
148 0.179776 6 C px 177 -0.179361 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142002D-01
MO Center= 5.7D-03, -3.7D-01, 3.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191692 1 O py 211 -0.187945 8 O py
10 -0.168085 1 O s 213 0.168146 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979929D-01
MO Center= -8.5D-04, -2.9D-02, -4.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248400 1 O pz 212 -0.248347 8 O pz
13 0.218071 1 O pz 216 -0.218043 8 O pz
5 0.169928 1 O pz 208 -0.169893 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737434D-01
MO Center= -4.2D-03, 2.2D-01, -7.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271764 6 C s 188 0.271801 7 C s
8 0.194738 1 O py 72 -0.193566 3 C s
101 -0.193549 4 C s 211 0.190856 8 O py
94 -0.166401 4 C px 65 0.165480 3 C px
45 0.157310 2 C py 132 0.157342 5 C py
Vector 26 Occ=2.000000D+00 E=-3.509206D-01
MO Center= 9.0D-04, -1.1D-01, -3.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170723 2 C py 124 -0.170119 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193727D-01
MO Center= -1.2D-03, 4.0D-02, -4.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235651 1 O pz 212 0.235603 8 O pz
13 0.214718 1 O pz 216 0.214678 8 O pz
5 0.161418 1 O pz 208 0.161386 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659957D-01
MO Center= 9.1D-04, -8.8D-02, -2.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207410 6 C pz 183 -0.207431 7 C pz
67 0.193911 3 C pz 96 0.193876 4 C pz
158 -0.169689 6 C pz 187 -0.169735 7 C pz
71 0.161844 3 C pz 100 0.161782 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152561D-01
MO Center= -8.0D-04, 2.0D-02, -4.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194860 2 C pz 125 0.194826 5 C pz
9 0.185892 1 O pz 212 -0.185842 8 O pz
13 0.182683 1 O pz 42 -0.182321 2 C pz
129 0.182228 5 C pz 216 -0.182642 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.448571D-02
MO Center= -9.2D-04, 3.4D-02, -4.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.549304 3 C pz 104 -0.547953 4 C pz
162 0.382425 6 C pz 191 -0.382618 7 C pz
71 0.301731 3 C pz 100 -0.301661 4 C pz
158 0.293791 6 C pz 187 -0.293700 7 C pz
154 0.203211 6 C pz 183 -0.203223 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570168D-02
MO Center= -3.4D-02, 2.2D+00, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.630976 2 C s 130 3.630880 5 C s
246 -1.724997 10 H s 256 -1.724941 11 H s
103 1.246015 4 C py 74 1.234936 3 C py
72 -0.888105 3 C s 101 -0.888272 4 C s
131 -0.678435 5 C px 44 0.669169 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002406D-02
MO Center= -2.4D-02, 1.5D+00, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.920133 2 C s 130 -1.921119 5 C s
159 -1.427518 6 C s 188 1.428044 7 C s
246 -1.327502 10 H s 256 1.327753 11 H s
74 1.067088 3 C py 103 -1.068313 4 C py
236 -1.017341 9 H s 286 1.017347 14 H s
Vector 33 Occ=0.000000D+00 E= 5.519004D-03
MO Center= -9.0D-04, 3.9D-02, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.580945 2 C pz 133 0.581751 5 C pz
42 0.438774 2 C pz 129 0.438691 5 C pz
75 -0.365775 3 C pz 104 -0.366531 4 C pz
162 -0.316630 6 C pz 191 -0.317609 7 C pz
38 0.260866 2 C pz 125 0.260850 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.202834D-02
MO Center= 4.2D-02, -2.8D+00, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.878566 2 C s 130 3.878620 5 C s
266 -3.162710 12 H s 276 -3.162633 13 H s
72 -2.884822 3 C s 101 -2.884934 4 C s
190 -1.935739 7 C py 161 -1.887555 6 C py
160 1.779098 6 C px 189 -1.721683 7 C px
Vector 35 Occ=0.000000D+00 E= 1.670700D-02
MO Center= -3.1D-02, 2.0D+00, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.146148 6 C s 188 5.146458 7 C s
72 -4.163859 3 C s 101 -4.163661 4 C s
43 -2.949001 2 C s 130 -2.948955 5 C s
132 2.955101 5 C py 45 2.900603 2 C py
246 2.671500 10 H s 256 2.671396 11 H s
Vector 36 Occ=0.000000D+00 E= 3.795736D-02
MO Center= 1.7D-02, -1.2D+00, 6.9D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.637916 6 C px 189 5.551497 7 C px
266 -5.370342 12 H s 276 5.370453 13 H s
246 -4.780026 10 H s 256 4.780114 11 H s
45 -4.242420 2 C py 132 4.258386 5 C py
73 -3.819017 3 C px 102 -3.725288 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217499D-02
MO Center= -1.9D-03, 1.3D-01, -6.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.541569 2 C s 130 15.541405 5 C s
159 -14.037681 6 C s 188 -14.039221 7 C s
44 6.844164 2 C px 131 -6.725330 5 C px
132 -4.002197 5 C py 45 -3.817058 2 C py
161 -3.424339 6 C py 190 -3.421080 7 C py
Vector 38 Occ=0.000000D+00 E= 5.826309D-02
MO Center= -1.0D-02, 6.4D-01, -1.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.826744 10 H s 256 -5.826907 11 H s
72 -4.774431 3 C s 101 4.774883 4 C s
74 -4.465887 3 C py 103 4.420653 4 C py
266 -3.424499 12 H s 276 3.424484 13 H s
43 -3.163649 2 C s 130 3.163305 5 C s
Vector 39 Occ=0.000000D+00 E= 6.522461D-02
MO Center= -1.1D-02, 6.6D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.401912 3 C pz 104 0.400368 4 C pz
71 -0.240696 3 C pz 100 -0.240686 4 C pz
133 0.228241 5 C pz 46 0.226791 2 C pz
Vector 40 Occ=0.000000D+00 E= 8.452257D-02
MO Center= -1.8D-02, 1.1D+00, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.884788 3 C s 101 -6.882411 4 C s
43 6.722282 2 C s 130 6.721855 5 C s
188 5.119091 7 C s 45 5.093351 2 C py
159 5.116637 6 C s 132 5.044275 5 C py
103 2.908420 4 C py 74 2.868982 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477042D-02
MO Center= -4.9D-03, 3.9D-01, 8.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.478953 3 C pz 104 -1.465361 4 C pz
162 -0.754307 6 C pz 191 0.744604 7 C pz
42 -0.332726 2 C pz 129 0.332822 5 C pz
102 -0.248041 4 C px 101 0.181201 4 C s
159 -0.176909 6 C s 189 0.159228 7 C px
Vector 42 Occ=0.000000D+00 E= 8.705052D-02
MO Center= 8.7D-03, -6.0D-01, 4.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.707505 3 C pz 104 0.704665 4 C pz
162 -0.686681 6 C pz 191 -0.688370 7 C pz
158 0.235545 6 C pz 187 0.235341 7 C pz
46 -0.213582 2 C pz 133 -0.211619 5 C pz
71 -0.162124 3 C pz 100 -0.162345 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030721D-02
MO Center= -2.1D-02, 1.3D+00, -3.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.284173 6 C s 188 -8.288188 7 C s
73 7.176308 3 C px 102 7.202396 4 C px
189 -6.681573 7 C px 160 -6.537223 6 C px
72 6.488883 3 C s 101 -6.487892 4 C s
161 -4.937973 6 C py 190 4.755002 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048052D-01
MO Center= 1.5D-02, -1.0D+00, 7.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.746667 2 C s 130 19.746850 5 C s
72 -11.758384 3 C s 101 -11.758366 4 C s
159 -7.282318 6 C s 188 -7.283286 7 C s
131 -6.721739 5 C px 44 6.676000 2 C px
190 -5.128320 7 C py 161 -5.088540 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106032D-01
MO Center= -3.5D-02, 2.3D+00, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.128411 2 C s 130 26.128497 5 C s
159 -19.744377 6 C s 188 -19.746978 7 C s
44 7.869392 2 C px 131 -7.643356 5 C px
132 -7.560465 5 C py 45 -7.349314 2 C py
246 -6.675126 10 H s 256 -6.675294 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153337D-01
MO Center= -7.4D-03, 4.3D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.167994 3 C px 102 18.255045 4 C px
72 17.529072 3 C s 101 -17.527027 4 C s
43 11.770490 2 C s 130 -11.771818 5 C s
132 -9.841345 5 C py 45 9.778403 2 C py
189 -7.622860 7 C px 160 -7.584681 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214680D-01
MO Center= 3.5D-02, -2.4D+00, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.009201 6 C s 188 7.010266 7 C s
266 -5.692179 12 H s 276 -5.691883 13 H s
160 5.206254 6 C px 189 -5.114119 7 C px
43 -4.805361 2 C s 130 -4.804599 5 C s
103 -3.285181 4 C py 74 -3.259284 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302470D-01
MO Center= 8.2D-04, -7.2D-02, -2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.223326 2 C pz 133 3.218117 5 C pz
162 -1.562609 6 C pz 191 -1.565029 7 C pz
75 -1.533216 3 C pz 104 -1.536479 4 C pz
131 0.398701 5 C px 44 0.347515 2 C px
42 -0.326828 2 C pz 129 -0.326392 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360288D-01
MO Center= 2.4D-03, -1.8D-01, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.851192 3 C pz 104 -2.824468 4 C pz
191 -1.912770 7 C pz 162 1.885348 6 C pz
46 -0.765255 2 C pz 133 0.764661 5 C pz
102 -0.447080 4 C px 71 -0.385724 3 C pz
100 0.385660 4 C pz 160 0.342432 6 C px
Vector 50 Occ=0.000000D+00 E= 1.374449D-01
MO Center= 1.1D-03, -1.0D-01, -2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.368283 5 C py 45 2.337751 2 C py
43 -1.936343 2 C s 130 -1.936002 5 C s
72 1.782591 3 C s 101 1.782873 4 C s
73 1.691358 3 C px 102 -1.643115 4 C px
103 -1.599617 4 C py 74 -1.554264 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393917D-01
MO Center= -1.3D-02, 8.2D-01, -1.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.642890 3 C s 101 25.651615 4 C s
43 -21.400040 2 C s 130 -21.403374 5 C s
45 -10.840890 2 C py 132 -10.860223 5 C py
159 -8.498236 6 C s 188 -8.485512 7 C s
102 7.298452 4 C px 73 -7.193923 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413807D-01
MO Center= -4.5D-03, 2.8D-01, -8.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.507962 6 C px 189 -14.360929 7 C px
45 13.370377 2 C py 132 -13.370480 5 C py
73 11.596613 3 C px 102 11.338049 4 C px
159 11.100412 6 C s 188 -11.108947 7 C s
246 8.897113 10 H s 256 -8.898408 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461867D-01
MO Center= -3.5D-07, -5.3D-02, -5.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.196400 2 C pz 133 -5.195515 5 C pz
162 4.391039 6 C pz 191 -4.378629 7 C pz
75 -4.217941 3 C pz 104 4.203696 4 C pz
131 -0.605124 5 C px 44 0.595767 2 C px
189 -0.562973 7 C px 102 0.542487 4 C px
Vector 54 Occ=0.000000D+00 E= 1.550060D-01
MO Center= 2.5D-02, -1.7D+00, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.315381 3 C s 101 -17.315885 4 C s
160 -15.953748 6 C px 189 -15.888605 7 C px
102 15.468288 4 C px 73 15.230524 3 C px
159 11.869595 6 C s 188 -11.873365 7 C s
132 -10.942682 5 C py 45 10.868454 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603795D-01
MO Center= -6.7D-03, 4.0D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.217639 2 C s 130 -24.219260 5 C s
159 -17.545433 6 C s 188 17.546319 7 C s
189 11.110322 7 C px 160 10.838959 6 C px
72 9.291319 3 C s 101 -9.290450 4 C s
161 9.046063 6 C py 190 -8.743484 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774280D-01
MO Center= 6.1D-03, -4.4D-01, -4.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.213152 3 C s 101 36.216073 4 C s
159 -30.933100 6 C s 188 -30.939418 7 C s
45 -21.140002 2 C py 132 -20.936023 5 C py
189 12.289480 7 C px 160 -12.170422 6 C px
74 -8.395247 3 C py 103 -8.224488 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899530D-01
MO Center= 2.8D-03, -2.2D-01, -1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.909612 6 C pz 191 -4.890963 7 C pz
104 4.587224 4 C pz 75 -4.563985 3 C pz
46 4.464114 2 C pz 133 -4.464574 5 C pz
73 -0.637970 3 C px 189 -0.637156 7 C px
158 -0.607309 6 C pz 187 0.607887 7 C pz
Vector 58 Occ=0.000000D+00 E= 1.945483D-01
MO Center= -1.2D-02, 8.1D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.537450 3 C s 101 48.503765 4 C s
159 -41.390411 6 C s 188 -41.369209 7 C s
132 -29.539308 5 C py 45 -29.348146 2 C py
102 15.994959 4 C px 73 -15.820238 3 C px
161 -8.915594 6 C py 190 -8.769584 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958714D-01
MO Center= 3.4D-03, -2.8D-01, 7.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.810313 2 C s 130 -52.821057 5 C s
72 31.917351 3 C s 101 -31.955016 4 C s
102 30.941976 4 C px 73 30.609094 3 C px
159 -19.825345 6 C s 188 19.867495 7 C s
189 15.068135 7 C px 160 14.701853 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083098D-01
MO Center= -1.1D-03, 5.3D-02, -2.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.208169 2 C s 130 69.210055 5 C s
159 -32.672601 6 C s 188 -32.688816 7 C s
72 -31.389502 3 C s 101 -31.401854 4 C s
44 18.615364 2 C px 131 -18.596019 5 C px
103 11.400769 4 C py 74 11.316538 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126683D-01
MO Center= 8.8D-03, -6.1D-01, 3.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.800743 6 C s 188 -43.794954 7 C s
189 -37.550274 7 C px 160 -37.197094 6 C px
45 27.049938 2 C py 132 -27.132509 5 C py
43 -23.893739 2 C s 130 23.873009 5 C s
72 21.998272 3 C s 101 -21.984455 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227372D-01
MO Center= -8.2D-03, 5.1D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.108512 3 C s 101 -25.113173 4 C s
189 -22.631793 7 C px 160 -22.417402 6 C px
159 21.018350 6 C s 188 -21.004144 7 C s
102 18.132184 4 C px 73 17.816039 3 C px
45 16.424462 2 C py 132 -16.211317 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266517D-01
MO Center= 7.4D-03, -6.8D-02, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.433291 6 C s 188 3.419463 7 C s
133 -2.533323 5 C pz 130 -2.491052 5 C s
43 -2.464137 2 C s 46 -2.373836 2 C pz
17 1.574878 1 O pz 220 1.580522 8 O pz
45 1.338124 2 C py 132 1.337573 5 C py
Vector 64 Occ=0.000000D+00 E= 2.317004D-01
MO Center= -7.2D-03, 5.0D-02, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.401716 6 C s 188 63.412413 7 C s
43 -48.759946 2 C s 130 -48.762090 5 C s
132 24.641971 5 C py 45 24.281004 2 C py
44 -13.605954 2 C px 131 12.896786 5 C px
161 12.355662 6 C py 190 12.119427 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559609D-01
MO Center= -1.4D-02, 9.3D-01, -1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.922005 3 C s 101 -43.923044 4 C s
102 37.360660 4 C px 73 36.844085 3 C px
189 -23.241694 7 C px 159 22.986669 6 C s
188 -22.986462 7 C s 160 -22.859719 6 C px
45 21.792695 2 C py 132 -21.660032 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631286D-01
MO Center= 1.8D-03, -1.6D-01, -2.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.153168 6 C s 188 29.161391 7 C s
43 -16.811840 2 C s 72 -16.798365 3 C s
101 -16.785005 4 C s 130 -16.807435 5 C s
45 15.300851 2 C py 132 15.364050 5 C py
189 -7.240882 7 C px 160 7.052715 6 C px
Vector 67 Occ=0.000000D+00 E= 2.740817D-01
MO Center= 8.2D-03, -5.6D-01, 4.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.128085 3 C s 101 11.129873 4 C s
159 -10.590237 6 C s 188 -10.586354 7 C s
160 -8.796833 6 C px 189 8.664646 7 C px
73 -7.039788 3 C px 102 6.943050 4 C px
45 -6.860229 2 C py 132 -6.814609 5 C py
Vector 68 Occ=0.000000D+00 E= 2.840758D-01
MO Center= -1.9D-02, 1.3D+00, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 35.481273 3 C px 102 35.620441 4 C px
72 31.853775 3 C s 101 -31.860762 4 C s
43 20.848307 2 C s 130 -20.840682 5 C s
45 19.881975 2 C py 132 -19.961188 5 C py
159 12.662432 6 C s 188 -12.661617 7 C s
Vector 69 Occ=0.000000D+00 E= 2.853779D-01
MO Center= 6.1D-04, -5.3D-02, -7.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.109999 2 C pz 133 -5.130807 5 C pz
104 3.181829 4 C pz 191 -3.073601 7 C pz
162 2.982979 6 C pz 75 -2.884340 3 C pz
220 2.045779 8 O pz 17 -2.027975 1 O pz
73 -1.625006 3 C px 72 -1.273334 3 C s
Vector 70 Occ=0.000000D+00 E= 2.972666D-01
MO Center= 9.4D-03, -5.5D-01, 3.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.561891 3 C s 101 41.608791 4 C s
159 -33.005869 6 C s 188 -33.090178 7 C s
45 -25.444922 2 C py 132 -25.348104 5 C py
43 -12.463230 2 C s 130 -12.341583 5 C s
160 -11.032306 6 C px 189 11.029095 7 C px
Vector 71 Occ=0.000000D+00 E= 2.981627D-01
MO Center= -1.1D-02, 5.5D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.472252 2 C s 130 -41.512641 5 C s
159 -30.066806 6 C s 188 29.970901 7 C s
189 22.850699 7 C px 160 22.352803 6 C px
74 19.021106 3 C py 103 -18.807020 4 C py
161 15.924494 6 C py 190 -15.307729 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071042D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.163911 6 C px 189 -40.173845 7 C px
72 37.072759 3 C s 101 -37.062504 4 C s
73 35.350781 3 C px 102 35.509352 4 C px
159 35.255167 6 C s 188 -35.268804 7 C s
45 32.260250 2 C py 132 -32.256903 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293526D-01
MO Center= -2.8D-03, 1.7D-01, -4.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.281238 6 C s 188 22.274019 7 C s
43 -16.209887 2 C s 130 -16.203214 5 C s
132 12.898065 5 C py 45 12.676682 2 C py
72 -9.525335 3 C s 101 -9.527272 4 C s
44 -8.495720 2 C px 73 8.195262 3 C px
Vector 74 Occ=0.000000D+00 E= 3.453043D-01
MO Center= 1.6D-02, -1.1D+00, 1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.014371 2 C s 130 -22.012882 5 C s
159 -21.346466 6 C s 188 21.345302 7 C s
189 16.928742 7 C px 160 16.516904 6 C px
161 13.838592 6 C py 190 -13.378997 7 C py
103 7.998442 4 C py 74 -7.956146 3 C py
Vector 75 Occ=0.000000D+00 E= 3.548015D-01
MO Center= 4.0D-03, -3.1D-01, -5.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.086652 6 C s 188 22.989350 7 C s
160 22.449506 6 C px 189 22.447796 7 C px
43 22.184687 2 C s 130 -21.995395 5 C s
132 11.157154 5 C py 45 -11.052367 2 C py
266 -6.151054 12 H s 276 6.140859 13 H s
Vector 76 Occ=0.000000D+00 E= 3.549832D-01
MO Center= -4.0D-03, 3.7D-01, -6.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.274296 2 C s 130 66.351761 5 C s
159 -32.239211 6 C s 188 -32.310978 7 C s
72 -21.884457 3 C s 101 -21.883463 4 C s
44 13.777376 2 C px 131 -13.695513 5 C px
161 -9.854744 6 C py 190 -9.860246 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592487D-01
MO Center= -2.7D-03, 3.9D-02, -7.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.228123 3 C px 102 12.175258 4 C px
72 11.776985 3 C s 101 -11.796396 4 C s
43 10.319815 2 C s 130 -10.250691 5 C s
14 -9.849081 1 O s 217 9.840406 8 O s
132 -8.661510 5 C py 45 8.544875 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637193D-01
MO Center= -1.6D-03, 5.7D-02, -6.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.814357 1 O s 217 5.811321 8 O s
72 5.084200 3 C s 101 5.085403 4 C s
44 4.773454 2 C px 131 -4.704194 5 C px
73 -4.278595 3 C px 102 4.255422 4 C px
43 -3.477127 2 C s 130 -3.461259 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918405D-01
MO Center= 1.2D-02, -8.3D-01, 6.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.171862 6 C s 188 31.179823 7 C s
72 -18.120787 3 C s 101 -18.120359 4 C s
43 -17.090745 2 C s 130 -17.097346 5 C s
132 16.903586 5 C py 45 16.746179 2 C py
161 10.489739 6 C py 190 10.486051 7 C py
Vector 80 Occ=0.000000D+00 E= 4.219376D-01
MO Center= 7.4D-04, -3.0D-02, -1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.793059 2 C s 130 -44.801900 5 C s
159 -23.121038 6 C s 188 23.115982 7 C s
72 21.067737 3 C s 101 -21.054304 4 C s
189 19.462091 7 C px 160 19.086234 6 C px
102 18.500555 4 C px 73 18.147761 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285155D-01
MO Center= 5.5D-03, -4.1D-01, 1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.386400 3 C s 101 15.393158 4 C s
159 -13.240795 6 C s 188 -13.249986 7 C s
132 -10.910724 5 C py 45 -10.703297 2 C py
14 7.761961 1 O s 44 7.756463 2 C px
217 7.759379 8 O s 131 -7.426067 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474634D-01
MO Center= -1.1D-02, 7.2D-01, -1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.856523 6 C s 188 21.856409 7 C s
72 -17.525033 3 C s 101 -17.523881 4 C s
132 11.518435 5 C py 45 11.373551 2 C py
68 6.246119 3 C s 97 6.246796 4 C s
44 -5.499356 2 C px 73 5.419967 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754435D-01
MO Center= -9.1D-03, 5.6D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.370987 3 C s 97 -8.370127 4 C s
72 -7.614652 3 C s 101 7.621395 4 C s
74 -7.532850 3 C py 103 7.479098 4 C py
159 -7.223860 6 C s 188 7.225779 7 C s
189 6.926908 7 C px 160 6.730187 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812116D-01
MO Center= -1.4D-03, 3.7D-02, -6.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.036085 3 C s 101 30.039162 4 C s
43 -15.376081 2 C s 130 -15.365235 5 C s
45 -14.187732 2 C py 132 -14.084950 5 C py
159 -14.105991 6 C s 188 -14.111530 7 C s
102 6.283281 4 C px 73 -6.133894 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888329D-01
MO Center= -2.9D-03, 1.8D-01, -3.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.443002 2 C pz 133 1.449068 5 C pz
75 -0.683426 3 C pz 104 -0.675807 4 C pz
162 -0.607804 6 C pz 191 -0.599811 7 C pz
17 -0.496840 1 O pz 220 -0.497474 8 O pz
55 -0.476159 2 C dxz 142 0.476159 5 C dxz
Vector 86 Occ=0.000000D+00 E= 4.933157D-01
MO Center= -6.7D-03, 3.9D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.569318 2 C s 130 5.563910 5 C s
39 4.503778 2 C s 126 4.503099 5 C s
14 -4.309797 1 O s 217 -4.309536 8 O s
235 3.632103 9 H s 285 3.631814 14 H s
72 2.487673 3 C s 101 2.485801 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049146D-01
MO Center= 6.9D-03, -5.2D-01, -1.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.222135 6 C s 188 -11.228521 7 C s
155 -8.679736 6 C s 184 8.678737 7 C s
43 -8.293220 2 C s 130 8.287919 5 C s
161 -6.458967 6 C py 190 6.314733 7 C py
68 5.436432 3 C s 97 -5.436845 4 C s
center of mass
--------------
x = -0.00053518 y = -0.02501564 z = -0.00769212
moments of inertia (a.u.)
------------------
335.084397120293 -11.694506237690 139.064584258449
-11.694506237690 1217.450436992389 5.776339727289
139.064584258449 5.776339727289 1520.214971609508
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.015915 0.020121 0.020121 -0.056158
1 0 1 0 1.017354 0.441736 0.441736 0.133883
1 0 0 1 -0.016045 0.229099 0.229099 -0.474243
2 2 0 0 -33.303858 -339.578860 -339.578860 645.853863
2 1 1 0 -0.065322 -3.003232 -3.003232 5.941142
2 1 0 1 -0.490599 37.137413 37.137413 -74.765426
2 0 2 0 -29.510895 -111.862447 -111.862447 194.213999
2 0 1 1 -0.118980 1.635262 1.635262 -3.389503
2 0 0 2 -37.463459 -23.080045 -23.080045 8.696631
Line search:
step= 1.00 grad=-6.3D-07 hess= 1.6D-07 energy= -382.822299 mode=accept
new step= 1.00 predicted energy= -382.822299
--------
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 O 8.0000 -2.74863093 -0.11296742 0.31481031
2 C 6.0000 -1.38600761 -0.02782053 0.15674581
3 C 6.0000 -0.71045781 1.18258191 0.06167823
4 C 6.0000 0.67339626 1.20161778 -0.09856769
5 C 6.0000 1.38541787 0.01031129 -0.16411034
6 C 6.0000 0.70631869 -1.20208084 -0.06909764
7 C 6.0000 -0.67050629 -1.22104362 0.09022050
8 O 8.0000 2.74985810 -0.03731444 -0.32203153
9 H 1.0000 -3.12657956 0.77016758 0.34481531
10 H 1.0000 -1.25647543 2.11677969 0.11028144
11 H 1.0000 1.19049027 2.15043945 -0.17312886
12 H 1.0000 1.26790787 -2.12373110 -0.12259445
13 H 1.0000 -1.20421648 -2.15777441 0.16357586
14 H 1.0000 3.10037195 0.85582569 -0.37735106
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.8944602477
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0561577449 0.1338832335 -0.4742426789
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.43001E-07
Largest S eigenvalue : 5.76722E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.77D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 10516.8
Time prior to 1st pass: 10516.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222988657 -7.28D+02 7.21D-07 1.84D-08 10612.0
d= 0,ls=0.0,diis 2 -382.8222988619 3.77D-09 4.36D-07 5.56D-08 10707.3
Total DFT energy = -382.822298861946
One electron energy = -1203.224279583942
Coulomb energy = 527.556700354703
Exchange-Corr. energy = -52.049179880455
Nuclear repulsion energy = 344.894460247747
Numeric. integr. density = 58.000003970617
Total iterative time = 190.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017925D+01
MO Center= 2.1D-02, -1.2D+00, 1.0D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.400502 6 C s 175 -0.398848 7 C s
147 0.320739 6 C s 176 -0.319413 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065697D+00
MO Center= 4.7D-02, 7.2D-02, -1.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.362439 8 O s 6 0.355497 1 O s
213 0.242649 8 O s 10 0.237742 1 O s
Vector 10 Occ=2.000000D+00 E=-1.064656D+00
MO Center= -5.1D-02, 7.2D-02, 1.0D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.363713 1 O s 209 -0.356790 8 O s
10 0.257119 1 O s 213 -0.252485 8 O s
Vector 11 Occ=2.000000D+00 E=-8.594546D-01
MO Center= -8.7D-04, 2.8D-02, -4.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209811 3 C s 93 0.209816 4 C s
151 0.205307 6 C s 180 0.205299 7 C s
35 0.185796 2 C s 122 0.185804 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620500D-01
MO Center= -9.0D-04, 3.1D-02, -4.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251037 3 C s 93 0.251023 4 C s
151 -0.249856 6 C s 180 -0.249833 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427597D-01
MO Center= -2.7D-04, -1.4D-02, -4.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280861 2 C s 122 -0.280861 5 C s
Vector 14 Occ=2.000000D+00 E=-6.401029D-01
MO Center= -4.3D-03, 2.7D-01, -7.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217244 3 C s 93 -0.217262 4 C s
151 0.167419 6 C s 180 -0.167474 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256814D-01
MO Center= 1.6D-03, -1.5D-01, -2.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208869 2 C s 122 0.208867 5 C s
7 0.151582 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606333D-01
MO Center= -4.5D-03, 2.8D-01, -8.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166232 6 C s 188 0.166247 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429551D-01
MO Center= 3.6D-03, -2.9D-01, -1.1D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187706 1 O px 210 0.184359 8 O px
151 0.174843 6 C s 180 -0.174836 7 C s
43 -0.164062 2 C s 130 0.164114 5 C s
102 -0.152287 4 C px 73 -0.151508 3 C px
Vector 18 Occ=2.000000D+00 E=-5.022918D-01
MO Center= -3.9D-03, 2.3D-01, -7.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176282 3 C px 94 -0.176971 4 C px
72 0.157766 3 C s 101 0.157764 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584742D-01
MO Center= -7.8D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164553 2 C s 122 -0.164551 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367695D-01
MO Center= -4.6D-03, 2.7D-01, -7.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150664 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249283D-01
MO Center= 2.5D-04, -4.4D-03, -4.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179208 1 O pz 212 0.179464 8 O pz
38 0.159414 2 C pz 125 0.159315 5 C pz
13 0.153630 1 O pz 216 0.153812 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.176632D-01
MO Center= 1.4D-02, -9.7D-01, 8.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253775 6 C px 181 -0.253082 7 C px
148 0.179779 6 C px 177 -0.179366 7 C px
Vector 23 Occ=2.000000D+00 E=-4.142051D-01
MO Center= 5.6D-03, -3.7D-01, 3.8D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191698 1 O py 211 -0.187946 8 O py
10 -0.168085 1 O s 213 0.168144 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979980D-01
MO Center= -6.4D-04, -2.9D-02, -4.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248398 1 O pz 212 -0.248361 8 O pz
13 0.218068 1 O pz 216 -0.218054 8 O pz
5 0.169927 1 O pz 208 -0.169903 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737493D-01
MO Center= -4.1D-03, 2.2D-01, -7.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271765 6 C s 188 0.271796 7 C s
8 0.194733 1 O py 72 -0.193560 3 C s
101 -0.193543 4 C s 211 0.190855 8 O py
94 -0.166406 4 C px 65 0.165485 3 C px
45 0.157306 2 C py 132 0.157340 5 C py
Vector 26 Occ=2.000000D+00 E=-3.509198D-01
MO Center= 1.0D-03, -1.1D-01, -3.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170722 2 C py 124 -0.170127 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193761D-01
MO Center= -1.2D-03, 4.0D-02, -4.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235643 1 O pz 212 0.235596 8 O pz
13 0.214710 1 O pz 216 0.214672 8 O pz
5 0.161413 1 O pz 208 0.161382 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659921D-01
MO Center= 9.1D-04, -8.8D-02, -2.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207413 6 C pz 183 -0.207437 7 C pz
67 0.193905 3 C pz 96 0.193869 4 C pz
158 -0.169692 6 C pz 187 -0.169740 7 C pz
71 0.161841 3 C pz 100 0.161777 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152571D-01
MO Center= -7.7D-04, 2.0D-02, -4.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194865 2 C pz 125 0.194829 5 C pz
9 0.185884 1 O pz 212 -0.185839 8 O pz
13 0.182675 1 O pz 42 -0.182324 2 C pz
129 0.182231 5 C pz 216 -0.182638 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.448313D-02
MO Center= -9.1D-04, 3.4D-02, -4.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.549328 3 C pz 104 -0.547982 4 C pz
162 0.382426 6 C pz 191 -0.382616 7 C pz
71 0.301733 3 C pz 100 -0.301664 4 C pz
158 0.293786 6 C pz 187 -0.293694 7 C pz
154 0.203208 6 C pz 183 -0.203219 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570272D-02
MO Center= -3.5D-02, 2.2D+00, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.630936 2 C s 130 3.630608 5 C s
246 -1.725032 10 H s 256 -1.724817 11 H s
103 1.245916 4 C py 74 1.234970 3 C py
72 -0.888041 3 C s 101 -0.888309 4 C s
131 -0.678413 5 C px 44 0.669073 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002554D-02
MO Center= -2.4D-02, 1.5D+00, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.919840 2 C s 130 -1.921356 5 C s
159 -1.427397 6 C s 188 1.428069 7 C s
246 -1.327326 10 H s 256 1.327859 11 H s
74 1.066981 3 C py 103 -1.068390 4 C py
236 -1.017305 9 H s 286 1.017362 14 H s
Vector 33 Occ=0.000000D+00 E= 5.520382D-03
MO Center= -9.2D-04, 3.9D-02, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.580958 2 C pz 133 0.581751 5 C pz
42 0.438777 2 C pz 129 0.438689 5 C pz
75 -0.365793 3 C pz 104 -0.366524 4 C pz
162 -0.316624 6 C pz 191 -0.317620 7 C pz
38 0.260867 2 C pz 125 0.260848 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.202972D-02
MO Center= 4.2D-02, -2.8D+00, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.878571 2 C s 130 3.878657 5 C s
266 -3.162663 12 H s 276 -3.162677 13 H s
72 -2.885422 3 C s 101 -2.885556 4 C s
190 -1.935719 7 C py 161 -1.887488 6 C py
160 1.779134 6 C px 189 -1.721805 7 C px
Vector 35 Occ=0.000000D+00 E= 1.670611D-02
MO Center= -3.1D-02, 2.0D+00, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.146126 6 C s 188 5.146361 7 C s
72 -4.163433 3 C s 101 -4.163206 4 C s
43 -2.949681 2 C s 130 -2.949550 5 C s
132 2.954977 5 C py 45 2.900504 2 C py
246 2.671481 10 H s 256 2.671264 11 H s
Vector 36 Occ=0.000000D+00 E= 3.795752D-02
MO Center= 1.7D-02, -1.2D+00, 6.9D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.637825 6 C px 189 5.551369 7 C px
266 -5.370283 12 H s 276 5.370329 13 H s
246 -4.780155 10 H s 256 4.780321 11 H s
45 -4.242333 2 C py 132 4.258333 5 C py
73 -3.818870 3 C px 102 -3.725196 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217567D-02
MO Center= -1.9D-03, 1.3D-01, -5.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.541539 2 C s 130 15.541523 5 C s
159 -14.037627 6 C s 188 -14.039173 7 C s
44 6.844226 2 C px 131 -6.725360 5 C px
132 -4.002115 5 C py 45 -3.817071 2 C py
161 -3.424333 6 C py 190 -3.420993 7 C py
Vector 38 Occ=0.000000D+00 E= 5.826289D-02
MO Center= -1.0D-02, 6.4D-01, -1.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.826577 10 H s 256 -5.826734 11 H s
72 -4.774420 3 C s 101 4.775025 4 C s
74 -4.465790 3 C py 103 4.420496 4 C py
266 -3.424754 12 H s 276 3.424709 13 H s
43 -3.163828 2 C s 130 3.163158 5 C s
Vector 39 Occ=0.000000D+00 E= 6.522493D-02
MO Center= -1.1D-02, 6.6D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.401959 3 C pz 104 0.400364 4 C pz
71 -0.240704 3 C pz 100 -0.240689 4 C pz
133 0.228275 5 C pz 46 0.226764 2 C pz
Vector 40 Occ=0.000000D+00 E= 8.452155D-02
MO Center= -1.8D-02, 1.1D+00, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.884899 3 C s 101 -6.881759 4 C s
43 6.721125 2 C s 130 6.720589 5 C s
188 5.120249 7 C s 45 5.093256 2 C py
159 5.116969 6 C s 132 5.044714 5 C py
103 2.908302 4 C py 74 2.868769 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477069D-02
MO Center= -4.8D-03, 3.9D-01, 8.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.478886 3 C pz 104 -1.465412 4 C pz
162 -0.754245 6 C pz 191 0.744594 7 C pz
42 -0.332723 2 C pz 129 0.332820 5 C pz
102 -0.247770 4 C px 101 0.180648 4 C s
159 -0.176480 6 C s 189 0.158972 7 C px
Vector 42 Occ=0.000000D+00 E= 8.705179D-02
MO Center= 8.7D-03, -6.0D-01, 4.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.707580 3 C pz 104 0.704614 4 C pz
162 -0.686672 6 C pz 191 -0.688333 7 C pz
158 0.235547 6 C pz 187 0.235350 7 C pz
46 -0.213659 2 C pz 133 -0.211686 5 C pz
71 -0.162120 3 C pz 100 -0.162337 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030622D-02
MO Center= -2.1D-02, 1.3D+00, -3.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.284508 6 C s 188 -8.288137 7 C s
73 7.176652 3 C px 102 7.202877 4 C px
189 -6.681879 7 C px 160 -6.537393 6 C px
72 6.489021 3 C s 101 -6.488602 4 C s
161 -4.937967 6 C py 190 4.754957 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048057D-01
MO Center= 1.5D-02, -1.0D+00, 7.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.745440 2 C s 130 19.745313 5 C s
72 -11.758802 3 C s 101 -11.758751 4 C s
159 -7.281083 6 C s 188 -7.281736 7 C s
131 -6.721513 5 C px 44 6.675670 2 C px
190 -5.128028 7 C py 161 -5.088081 6 C py
Vector 45 Occ=0.000000D+00 E= 1.106028D-01
MO Center= -3.5D-02, 2.3D+00, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.130075 2 C s 130 26.129484 5 C s
159 -19.744918 6 C s 188 -19.747564 7 C s
44 7.869714 2 C px 131 -7.643812 5 C px
132 -7.560451 5 C py 45 -7.348979 2 C py
246 -6.675259 10 H s 256 -6.675500 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153330D-01
MO Center= -7.3D-03, 4.3D-01, -1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.168024 3 C px 102 18.255040 4 C px
72 17.529079 3 C s 101 -17.527157 4 C s
43 11.770425 2 C s 130 -11.772393 5 C s
132 -9.841272 5 C py 45 9.778568 2 C py
189 -7.622826 7 C px 160 -7.584580 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214695D-01
MO Center= 3.5D-02, -2.4D+00, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.007947 6 C s 188 7.008679 7 C s
266 -5.692153 12 H s 276 -5.692130 13 H s
160 5.205890 6 C px 189 -5.114203 7 C px
43 -4.804218 2 C s 130 -4.803246 5 C s
103 -3.284942 4 C py 74 -3.259086 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302473D-01
MO Center= 8.0D-04, -7.2D-02, -2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.223334 2 C pz 133 3.218065 5 C pz
162 -1.562584 6 C pz 191 -1.565069 7 C pz
75 -1.533238 3 C pz 104 -1.536410 4 C pz
131 0.398557 5 C px 44 0.347675 2 C px
42 -0.326834 2 C pz 129 -0.326395 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360294D-01
MO Center= 2.4D-03, -1.8D-01, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.851227 3 C pz 104 -2.824420 4 C pz
191 -1.912848 7 C pz 162 1.885250 6 C pz
46 -0.765200 2 C pz 133 0.764683 5 C pz
102 -0.447629 4 C px 71 -0.385737 3 C pz
100 0.385680 4 C pz 160 0.343103 6 C px
Vector 50 Occ=0.000000D+00 E= 1.374461D-01
MO Center= 1.1D-03, -1.0D-01, -2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.367346 5 C py 45 2.337369 2 C py
43 -1.938470 2 C s 130 -1.938188 5 C s
72 1.784803 3 C s 101 1.784562 4 C s
73 1.691170 3 C px 102 -1.642326 4 C px
103 -1.599916 4 C py 74 -1.554684 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393910D-01
MO Center= -1.3D-02, 8.2D-01, -1.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.643281 3 C s 101 25.652881 4 C s
43 -21.400572 2 C s 130 -21.404238 5 C s
45 -10.842066 2 C py 132 -10.860033 5 C py
159 -8.499086 6 C s 188 -8.485127 7 C s
102 7.298045 4 C px 73 -7.194845 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413809D-01
MO Center= -4.5D-03, 2.8D-01, -8.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.507454 6 C px 189 -14.360241 7 C px
45 13.369319 2 C py 132 -13.370327 5 C py
73 11.595249 3 C px 102 11.337291 4 C px
159 11.099903 6 C s 188 -11.109226 7 C s
246 8.897296 10 H s 256 -8.898838 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461873D-01
MO Center= 2.1D-05, -5.3D-02, -5.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.196470 2 C pz 133 -5.195631 5 C pz
162 4.391154 6 C pz 191 -4.378669 7 C pz
75 -4.218118 3 C pz 104 4.203839 4 C pz
131 -0.605126 5 C px 44 0.595803 2 C px
189 -0.563216 7 C px 102 0.542766 4 C px
Vector 54 Occ=0.000000D+00 E= 1.550065D-01
MO Center= 2.5D-02, -1.7D+00, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.315250 3 C s 101 -17.315506 4 C s
160 -15.955136 6 C px 189 -15.889864 7 C px
102 15.468668 4 C px 73 15.230904 3 C px
159 11.871044 6 C s 188 -11.874808 7 C s
132 -10.943529 5 C py 45 10.869251 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603795D-01
MO Center= -6.7D-03, 4.0D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.216876 2 C s 130 -24.218625 5 C s
159 -17.543510 6 C s 188 17.545010 7 C s
189 11.108483 7 C px 160 10.837019 6 C px
72 9.292171 3 C s 101 -9.291917 4 C s
161 9.046236 6 C py 190 -8.743525 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774280D-01
MO Center= 6.1D-03, -4.4D-01, -4.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.211222 3 C s 101 36.214569 4 C s
159 -30.932632 6 C s 188 -30.939133 7 C s
45 -21.139293 2 C py 132 -20.935310 5 C py
189 12.289270 7 C px 160 -12.170264 6 C px
74 -8.395110 3 C py 103 -8.223973 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899544D-01
MO Center= 2.8D-03, -2.2D-01, -1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.909619 6 C pz 191 -4.890796 7 C pz
104 4.587162 4 C pz 75 -4.563713 3 C pz
46 4.463931 2 C pz 133 -4.464447 5 C pz
73 -0.638709 3 C px 189 -0.637885 7 C px
158 -0.607334 6 C pz 187 0.607903 7 C pz
Vector 58 Occ=0.000000D+00 E= 1.945480D-01
MO Center= -1.2D-02, 8.1D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.538547 3 C s 101 48.501740 4 C s
159 -41.392950 6 C s 188 -41.369402 7 C s
132 -29.539994 5 C py 45 -29.348054 2 C py
102 15.996507 4 C px 73 -15.819069 3 C px
161 -8.915191 6 C py 190 -8.770491 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958713D-01
MO Center= 3.4D-03, -2.8D-01, 7.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.810492 2 C s 130 -52.822135 5 C s
72 31.915080 3 C s 101 -31.956769 4 C s
102 30.940954 4 C px 73 30.609471 3 C px
159 -19.824058 6 C s 188 19.870594 7 C s
189 15.068523 7 C px 160 14.702878 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083095D-01
MO Center= -1.1D-03, 5.3D-02, -2.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.206940 2 C s 130 69.207148 5 C s
159 -32.669484 6 C s 188 -32.683883 7 C s
72 -31.391521 3 C s 101 -31.403864 4 C s
44 18.614897 2 C px 131 -18.595152 5 C px
103 11.400707 4 C py 74 11.316983 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126688D-01
MO Center= 8.8D-03, -6.1D-01, 3.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.798698 6 C s 188 -43.795052 7 C s
189 -37.549440 7 C px 160 -37.196168 6 C px
45 27.049594 2 C py 132 -27.132493 5 C py
43 -23.890649 2 C s 130 23.873790 5 C s
72 21.997682 3 C s 101 -21.985132 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227362D-01
MO Center= -8.1D-03, 5.1D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.107957 3 C s 101 -25.112742 4 C s
189 -22.632578 7 C px 160 -22.418084 6 C px
159 21.021269 6 C s 188 -21.003125 7 C s
102 18.131404 4 C px 73 17.816175 3 C px
45 16.425437 2 C py 132 -16.210936 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266506D-01
MO Center= 7.4D-03, -6.8D-02, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.438206 6 C s 188 3.424267 7 C s
133 -2.533422 5 C pz 130 -2.494390 5 C s
43 -2.467690 2 C s 46 -2.373830 2 C pz
17 1.574891 1 O pz 220 1.580498 8 O pz
45 1.340055 2 C py 132 1.339544 5 C py
Vector 64 Occ=0.000000D+00 E= 2.317006D-01
MO Center= -7.3D-03, 5.0D-02, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.402290 6 C s 188 63.413564 7 C s
43 -48.762413 2 C s 130 -48.764351 5 C s
132 24.642084 5 C py 45 24.280602 2 C py
44 -13.606633 2 C px 131 12.897409 5 C px
161 12.356140 6 C py 190 12.119616 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559596D-01
MO Center= -1.4D-02, 9.3D-01, -1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.923522 3 C s 101 -43.923255 4 C s
102 37.361475 4 C px 73 36.844509 3 C px
189 -23.242435 7 C px 159 22.986513 6 C s
188 -22.988289 7 C s 160 -22.860803 6 C px
45 21.792724 2 C py 132 -21.661166 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631291D-01
MO Center= 1.8D-03, -1.6D-01, -2.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.155628 6 C s 188 29.161488 7 C s
43 -16.812477 2 C s 72 -16.798729 3 C s
101 -16.786884 4 C s 130 -16.807113 5 C s
45 15.302275 2 C py 132 15.364345 5 C py
189 -7.242005 7 C px 160 7.051816 6 C px
Vector 67 Occ=0.000000D+00 E= 2.740833D-01
MO Center= 8.1D-03, -5.6D-01, 4.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.128039 3 C s 101 11.129662 4 C s
159 -10.591556 6 C s 188 -10.587763 7 C s
160 -8.797064 6 C px 189 8.664823 7 C px
73 -7.039878 3 C px 102 6.943157 4 C px
45 -6.860654 2 C py 132 -6.815010 5 C py
Vector 68 Occ=0.000000D+00 E= 2.840750D-01
MO Center= -1.9D-02, 1.3D+00, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 35.482511 3 C px 102 35.621881 4 C px
72 31.856007 3 C s 101 -31.861389 4 C s
43 20.847770 2 C s 130 -20.841534 5 C s
45 19.882713 2 C py 132 -19.962634 5 C py
159 12.663282 6 C s 188 -12.662967 7 C s
Vector 69 Occ=0.000000D+00 E= 2.853766D-01
MO Center= 6.6D-04, -5.3D-02, -7.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.110007 2 C pz 133 -5.130870 5 C pz
104 3.181786 4 C pz 191 -3.073553 7 C pz
162 2.983127 6 C pz 75 -2.884444 3 C pz
220 2.045791 8 O pz 17 -2.027962 1 O pz
73 -1.624308 3 C px 72 -1.272818 3 C s
Vector 70 Occ=0.000000D+00 E= 2.972666D-01
MO Center= 9.6D-03, -5.5D-01, 3.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.558622 3 C s 101 41.611976 4 C s
159 -33.001109 6 C s 188 -33.092420 7 C s
45 -25.444497 2 C py 132 -25.347562 5 C py
43 -12.471025 2 C s 130 -12.336740 5 C s
160 -11.034464 6 C px 189 11.026509 7 C px
Vector 71 Occ=0.000000D+00 E= 2.981628D-01
MO Center= -1.1D-02, 5.5D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.470206 2 C s 130 -41.514194 5 C s
159 -30.072060 6 C s 188 29.967373 7 C s
189 22.853160 7 C px 160 22.352353 6 C px
74 19.020276 3 C py 103 -18.807911 4 C py
161 15.924216 6 C py 190 -15.307790 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071064D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.162976 6 C px 189 -40.172536 7 C px
72 37.072075 3 C s 101 -37.060293 4 C s
73 35.349041 3 C px 102 35.507990 4 C px
159 35.252973 6 C s 188 -35.268333 7 C s
45 32.258568 2 C py 132 -32.256321 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293525D-01
MO Center= -2.9D-03, 1.7D-01, -4.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.281227 6 C s 188 22.275414 7 C s
43 -16.209084 2 C s 130 -16.203947 5 C s
132 12.898630 5 C py 45 12.677092 2 C py
72 -9.526053 3 C s 101 -9.528042 4 C s
44 -8.495761 2 C px 73 8.195485 3 C px
Vector 74 Occ=0.000000D+00 E= 3.453046D-01
MO Center= 1.6D-02, -1.1D+00, 1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.018261 2 C s 130 -22.014286 5 C s
159 -21.350452 6 C s 188 21.347187 7 C s
189 16.931639 7 C px 160 16.519716 6 C px
161 13.838654 6 C py 190 -13.379334 7 C py
103 7.998032 4 C py 74 -7.955229 3 C py
Vector 75 Occ=0.000000D+00 E= 3.548018D-01
MO Center= 3.9D-03, -3.1D-01, -5.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.099473 6 C s 188 22.972192 7 C s
160 22.447989 6 C px 189 22.445916 7 C px
43 22.213133 2 C s 130 -21.962412 5 C s
132 11.155528 5 C py 45 -11.053576 2 C py
266 -6.152509 12 H s 276 6.139337 13 H s
Vector 76 Occ=0.000000D+00 E= 3.549826D-01
MO Center= -4.0D-03, 3.7D-01, -6.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.264112 2 C s 130 66.361498 5 C s
159 -32.228016 6 C s 188 -32.322350 7 C s
72 -21.882037 3 C s 101 -21.885373 4 C s
44 13.775064 2 C px 131 -13.697679 5 C px
161 -9.855132 6 C py 190 -9.860329 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592482D-01
MO Center= -2.9D-03, 3.9D-02, -7.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.229584 3 C px 102 12.175000 4 C px
72 11.778201 3 C s 101 -11.795995 4 C s
43 10.317634 2 C s 130 -10.256219 5 C s
14 -9.849460 1 O s 217 9.840350 8 O s
132 -8.661313 5 C py 45 8.545571 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637190D-01
MO Center= -1.2D-03, 5.7D-02, -6.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.813476 1 O s 217 5.813055 8 O s
72 5.086687 3 C s 101 5.084737 4 C s
44 4.772572 2 C px 131 -4.704576 5 C px
73 -4.276993 3 C px 102 4.257093 4 C px
43 -3.478360 2 C s 130 -3.463990 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918412D-01
MO Center= 1.2D-02, -8.3D-01, 6.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.171676 6 C s 188 31.179310 7 C s
72 -18.119846 3 C s 101 -18.119979 4 C s
43 -17.091012 2 C s 130 -17.097803 5 C s
132 16.903073 5 C py 45 16.745985 2 C py
161 10.489715 6 C py 190 10.486110 7 C py
Vector 80 Occ=0.000000D+00 E= 4.219379D-01
MO Center= 6.5D-04, -3.0D-02, -1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.793146 2 C s 130 -44.801473 5 C s
159 -23.120452 6 C s 188 23.116370 7 C s
72 21.067045 3 C s 101 -21.054993 4 C s
189 19.461953 7 C px 160 19.086111 6 C px
102 18.500237 4 C px 73 18.147964 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285175D-01
MO Center= 5.6D-03, -4.1D-01, 1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.388374 3 C s 101 15.393123 4 C s
159 -13.243293 6 C s 188 -13.250410 7 C s
132 -10.911562 5 C py 45 -10.703802 2 C py
14 7.761695 1 O s 44 7.756498 2 C px
217 7.759859 8 O s 131 -7.426548 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474642D-01
MO Center= -1.1D-02, 7.2D-01, -1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.855326 6 C s 188 21.855513 7 C s
72 -17.524189 3 C s 101 -17.523023 4 C s
132 11.517718 5 C py 45 11.372804 2 C py
68 6.246095 3 C s 97 6.246601 4 C s
44 -5.498756 2 C px 73 5.419559 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754434D-01
MO Center= -9.1D-03, 5.6D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.370947 3 C s 97 -8.370279 4 C s
72 -7.614962 3 C s 101 7.621326 4 C s
74 -7.532847 3 C py 103 7.479218 4 C py
159 -7.223906 6 C s 188 7.225769 7 C s
189 6.926835 7 C px 160 6.730244 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812121D-01
MO Center= -1.4D-03, 3.7D-02, -6.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.035701 3 C s 101 30.039022 4 C s
43 -15.376566 2 C s 130 -15.365427 5 C s
45 -14.187568 2 C py 132 -14.084810 5 C py
159 -14.105689 6 C s 188 -14.111392 7 C s
102 6.283186 4 C px 73 -6.133848 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888349D-01
MO Center= -2.9D-03, 1.8D-01, -3.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.443018 2 C pz 133 1.449031 5 C pz
75 -0.683435 3 C pz 104 -0.675823 4 C pz
162 -0.607763 6 C pz 191 -0.599820 7 C pz
17 -0.496834 1 O pz 220 -0.497475 8 O pz
55 -0.476168 2 C dxz 142 0.476156 5 C dxz
Vector 86 Occ=0.000000D+00 E= 4.933159D-01
MO Center= -6.8D-03, 3.9D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.568880 2 C s 130 5.563036 5 C s
39 4.503706 2 C s 126 4.503018 5 C s
14 -4.309556 1 O s 217 -4.309427 8 O s
235 3.632084 9 H s 285 3.631811 14 H s
72 2.489732 3 C s 101 2.487701 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049162D-01
MO Center= 6.9D-03, -5.2D-01, -1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.221709 6 C s 188 -11.227890 7 C s
155 -8.679650 6 C s 184 8.678348 7 C s
43 -8.291821 2 C s 130 8.286351 5 C s
161 -6.458666 6 C py 190 6.314469 7 C py
68 5.436419 3 C s 97 -5.436848 4 C s
center of mass
--------------
x = -0.00053518 y = -0.02501564 z = -0.00769212
moments of inertia (a.u.)
------------------
335.084397120293 -11.694506237690 139.064584258449
-11.694506237690 1217.450436992389 5.776339727289
139.064584258449 5.776339727289 1520.214971609508
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.015861 0.020149 0.020149 -0.056158
1 0 1 0 1.017254 0.441685 0.441685 0.133883
1 0 0 1 -0.016083 0.229080 0.229080 -0.474243
2 2 0 0 -33.304543 -339.579203 -339.579203 645.853863
2 1 1 0 -0.065382 -3.003262 -3.003262 5.941142
2 1 0 1 -0.490501 37.137462 37.137462 -74.765426
2 0 2 0 -29.510868 -111.862434 -111.862434 194.213999
2 0 1 1 -0.118934 1.635285 1.635285 -3.389503
2 0 0 2 -37.463428 -23.080029 -23.080029 8.696631
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.194159 -0.213477 0.594905 -0.000002 -0.000015 -0.000009
2 C -2.619175 -0.052573 0.296207 -0.000029 0.000049 0.000047
3 C -1.342571 2.234756 0.116555 -0.000027 0.000026 0.000046
4 C 1.272534 2.270728 -0.186266 0.000038 0.000025 0.000035
5 C 2.618060 0.019486 -0.310124 0.000057 0.000043 0.000056
6 C 1.334749 -2.271603 -0.130576 0.000010 -0.000029 0.000020
7 C -1.267073 -2.307438 0.170492 0.000001 -0.000047 -0.000001
8 O 5.196478 -0.070514 -0.608551 -0.000006 0.000004 -0.000014
9 H -5.908379 1.455406 0.651606 0.000001 0.000003 -0.000009
10 H -2.374394 4.000134 0.208402 -0.000016 -0.000013 -0.000044
11 H 2.249700 4.063741 -0.327166 0.000003 -0.000017 -0.000048
12 H 2.395998 -4.013270 -0.231670 0.000028 -0.000001 -0.000038
13 H -2.275639 -4.077602 0.309114 -0.000037 -0.000005 -0.000029
14 H 5.858853 1.617276 -0.713090 -0.000022 -0.000022 -0.000012
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.17 | 285.36 |
----------------------------------------
| WALL | 0.17 | 285.95 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -382.82229886 -4.8D-07 0.00006 0.00002 0.00070 0.00224 11036.0
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 1.37440 -0.00000
2 Stretch 1 9 0.96108 0.00000
3 Stretch 2 3 1.38942 0.00002
4 Stretch 2 7 1.39289 0.00005
5 Stretch 3 4 1.39323 0.00006
6 Stretch 3 10 1.08315 -0.00000
7 Stretch 4 5 1.38942 0.00002
8 Stretch 4 11 1.08315 -0.00001
9 Stretch 5 6 1.39287 0.00004
10 Stretch 5 8 1.37437 -0.00002
11 Stretch 6 7 1.38614 0.00005
12 Stretch 6 12 1.08059 0.00002
13 Stretch 7 13 1.08060 0.00002
14 Stretch 8 14 0.96105 -0.00003
15 Bend 1 2 3 122.94842 0.00001
16 Bend 1 2 7 117.49686 -0.00001
17 Bend 2 1 9 109.66667 -0.00000
18 Bend 2 3 4 120.17953 -0.00000
19 Bend 2 3 10 120.21107 -0.00001
20 Bend 2 7 6 120.26485 -0.00001
21 Bend 2 7 13 119.05503 -0.00001
22 Bend 3 2 7 119.55470 0.00000
23 Bend 3 4 5 120.18025 0.00000
24 Bend 3 4 11 119.60861 0.00001
25 Bend 4 3 10 119.60935 0.00001
26 Bend 4 5 6 119.55412 0.00001
27 Bend 4 5 8 122.94873 0.00000
28 Bend 5 4 11 120.21108 -0.00001
29 Bend 5 6 7 120.26654 -0.00000
30 Bend 5 6 12 119.05406 -0.00001
31 Bend 5 8 14 109.66336 -0.00001
32 Bend 6 5 8 117.49711 -0.00001
33 Bend 6 7 13 120.68010 0.00002
34 Bend 7 6 12 120.67936 0.00002
35 Torsion 1 2 3 4 -179.96773 0.00001
36 Torsion 1 2 3 10 -0.05406 -0.00001
37 Torsion 1 2 7 6 179.97629 -0.00001
38 Torsion 1 2 7 13 0.03472 0.00000
39 Torsion 2 3 4 5 -0.00314 -0.00000
40 Torsion 2 3 4 11 179.91059 -0.00002
41 Torsion 2 7 6 5 -0.00774 -0.00000
42 Torsion 2 7 6 12 -179.93384 0.00001
43 Torsion 3 2 1 9 0.05481 -0.00000
44 Torsion 3 2 7 6 0.03086 0.00001
45 Torsion 3 2 7 13 -179.91071 0.00002
46 Torsion 3 4 5 6 0.02628 0.00000
47 Torsion 3 4 5 8 179.95766 -0.00002
48 Torsion 4 3 2 7 -0.02541 -0.00000
49 Torsion 4 5 6 7 -0.02087 -0.00000
50 Torsion 4 5 6 12 179.90642 -0.00002
51 Torsion 4 5 8 14 -0.10431 0.00000
52 Torsion 5 4 3 10 -179.91733 0.00002
53 Torsion 5 6 7 13 179.93288 -0.00001
54 Torsion 6 5 4 11 -179.88693 0.00002
55 Torsion 6 5 8 14 179.82840 -0.00002
56 Torsion 7 2 1 9 -179.88862 0.00001
57 Torsion 7 2 3 10 179.88825 -0.00002
58 Torsion 7 6 5 8 -179.95596 0.00002
59 Torsion 8 5 4 11 0.04445 0.00000
60 Torsion 8 5 6 12 -0.02867 0.00000
61 Torsion 10 3 4 11 -0.00359 -0.00000
62 Torsion 12 6 7 13 0.00677 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42763E-07
Largest S eigenvalue : 5.76414E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 11019.8
Time prior to 1st pass: 11019.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222981946 -7.28D+02 5.66D-05 6.10D-06 11115.1
d= 0,ls=0.0,diis 2 -382.8222990906 -8.96D-07 2.70D-06 7.94D-08 11210.3
Total DFT energy = -382.822299090629
One electron energy = -1203.233868459671
Coulomb energy = 527.561599748927
Exchange-Corr. energy = -52.049247482754
Nuclear repulsion energy = 344.899217102869
Numeric. integr. density = 58.000003980314
Total iterative time = 190.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017920D+01
MO Center= 8.3D-03, -1.2D+00, 1.1D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.402428 7 C s 146 0.396904 6 C s
176 -0.322282 7 C s 147 0.317856 6 C s
Vector 9 Occ=2.000000D+00 E=-1.065677D+00
MO Center= 4.2D-02, 7.2D-02, -1.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.362045 8 O s 6 0.355911 1 O s
213 0.242379 8 O s 10 0.238042 1 O s
Vector 10 Occ=2.000000D+00 E=-1.064636D+00
MO Center= -4.5D-02, 7.2D-02, -7.2D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.363316 1 O s 209 -0.357212 8 O s
10 0.256856 1 O s 213 -0.252771 8 O s
Vector 11 Occ=2.000000D+00 E=-8.594704D-01
MO Center= -8.7D-04, 2.8D-02, -4.9D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209794 3 C s 93 0.209804 4 C s
151 0.205313 6 C s 180 0.205300 7 C s
35 0.185790 2 C s 122 0.185813 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620562D-01
MO Center= -9.4D-04, 3.1D-02, -4.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251035 3 C s 93 0.251036 4 C s
151 -0.249845 6 C s 180 -0.249824 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427632D-01
MO Center= -3.2D-04, -1.5D-02, -4.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280872 2 C s 122 -0.280873 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400949D-01
MO Center= -4.5D-03, 2.7D-01, -7.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217252 3 C s 93 -0.217256 4 C s
151 0.167434 6 C s 180 -0.167478 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256765D-01
MO Center= 1.8D-03, -1.5D-01, -2.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208889 2 C s 122 0.208880 5 C s
7 0.151539 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606488D-01
MO Center= -4.4D-03, 2.8D-01, -8.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166277 6 C s 188 0.166283 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429399D-01
MO Center= 3.4D-03, -2.9D-01, -1.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187686 1 O px 210 0.184397 8 O px
151 0.174817 6 C s 180 -0.174816 7 C s
43 -0.164031 2 C s 130 0.164059 5 C s
102 -0.152268 4 C px 73 -0.151482 3 C px
Vector 18 Occ=2.000000D+00 E=-5.022790D-01
MO Center= -3.9D-03, 2.3D-01, -7.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176237 3 C px 94 -0.176937 4 C px
72 0.157797 3 C s 101 0.157793 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584765D-01
MO Center= -7.9D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164546 2 C s 122 -0.164543 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367722D-01
MO Center= -4.5D-03, 2.7D-01, -7.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150648 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249248D-01
MO Center= 5.5D-04, -4.2D-03, -4.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179244 1 O pz 212 0.179424 8 O pz
38 0.159360 2 C pz 125 0.159388 5 C pz
13 0.153648 1 O pz 216 0.153794 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.176645D-01
MO Center= 1.4D-02, -9.7D-01, 7.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253675 6 C px 181 -0.253198 7 C px
148 0.179721 6 C px 177 -0.179444 7 C px
Vector 23 Occ=2.000000D+00 E=-4.141975D-01
MO Center= 5.7D-03, -3.8D-01, -2.4D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191706 1 O py 211 -0.187968 8 O py
10 -0.168074 1 O s 213 0.168121 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979878D-01
MO Center= -9.2D-04, -2.9D-02, -4.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248445 1 O pz 212 -0.248368 8 O pz
13 0.218114 1 O pz 216 -0.218053 8 O pz
5 0.169960 1 O pz 208 -0.169908 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737382D-01
MO Center= -4.2D-03, 2.2D-01, -7.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271824 6 C s 188 0.271856 7 C s
8 0.194708 1 O py 72 -0.193606 3 C s
101 -0.193596 4 C s 211 0.190830 8 O py
94 -0.166477 4 C px 65 0.165510 3 C px
45 0.157337 2 C py 132 0.157374 5 C py
Vector 26 Occ=2.000000D+00 E=-3.509309D-01
MO Center= 7.7D-04, -1.1D-01, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170733 2 C py 124 -0.170118 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193811D-01
MO Center= -1.2D-03, 4.0D-02, -5.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235662 1 O pz 212 0.235631 8 O pz
13 0.214726 1 O pz 216 0.214698 8 O pz
5 0.161427 1 O pz 208 0.161407 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.659907D-01
MO Center= 8.6D-04, -8.8D-02, -3.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207410 6 C pz 183 -0.207417 7 C pz
67 0.193903 3 C pz 96 0.193884 4 C pz
158 -0.169695 6 C pz 187 -0.169716 7 C pz
71 0.161833 3 C pz 100 0.161799 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152670D-01
MO Center= -9.4D-04, 2.0D-02, -4.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194863 2 C pz 125 0.194849 5 C pz
9 0.185883 1 O pz 212 -0.185842 8 O pz
13 0.182671 1 O pz 42 -0.182301 2 C pz
129 0.182252 5 C pz 216 -0.182636 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.446820D-02
MO Center= -9.9D-04, 3.4D-02, -4.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.549017 3 C pz 104 -0.548485 4 C pz
162 0.382430 6 C pz 191 -0.382686 7 C pz
71 0.301745 3 C pz 100 -0.301700 4 C pz
158 0.293732 6 C pz 187 -0.293725 7 C pz
154 0.203189 6 C pz 183 -0.203202 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570157D-02
MO Center= -3.1D-02, 2.2D+00, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.631922 2 C s 130 3.633415 5 C s
246 -1.724524 10 H s 256 -1.725519 11 H s
103 1.246933 4 C py 74 1.234945 3 C py
72 -0.889800 3 C s 101 -0.889313 4 C s
131 -0.678340 5 C px 44 0.669688 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002466D-02
MO Center= -2.6D-02, 1.5D+00, -2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.922857 2 C s 130 -1.919759 5 C s
159 -1.428506 6 C s 188 1.427938 7 C s
246 -1.328503 10 H s 256 1.326756 11 H s
74 1.067995 3 C py 103 -1.067856 4 C py
236 -1.017535 9 H s 286 1.017205 14 H s
Vector 33 Occ=0.000000D+00 E= 5.527735D-03
MO Center= -1.1D-03, 3.9D-02, -4.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.581693 2 C pz 133 0.581017 5 C pz
42 0.438759 2 C pz 129 0.438688 5 C pz
75 -0.366260 3 C pz 104 -0.366016 4 C pz
162 -0.317197 6 C pz 191 -0.317480 7 C pz
38 0.260849 2 C pz 125 0.260847 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.203107D-02
MO Center= 4.2D-02, -2.8D+00, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.877492 2 C s 130 3.877593 5 C s
266 -3.162839 12 H s 276 -3.162636 13 H s
72 -2.886651 3 C s 101 -2.886895 4 C s
190 -1.935359 7 C py 161 -1.887293 6 C py
160 1.779768 6 C px 189 -1.722019 7 C px
Vector 35 Occ=0.000000D+00 E= 1.669818D-02
MO Center= -3.1D-02, 2.0D+00, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.144099 6 C s 188 5.144842 7 C s
72 -4.160240 3 C s 101 -4.160344 4 C s
43 -2.950911 2 C s 130 -2.951648 5 C s
132 2.953791 5 C py 45 2.899139 2 C py
246 2.669707 10 H s 256 2.670325 11 H s
Vector 36 Occ=0.000000D+00 E= 3.795945D-02
MO Center= 1.7D-02, -1.2D+00, 8.4D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.638370 6 C px 189 5.551726 7 C px
266 -5.370503 12 H s 276 5.370705 13 H s
246 -4.781084 10 H s 256 4.780898 11 H s
45 -4.241622 2 C py 132 4.257239 5 C py
73 -3.815757 3 C px 102 -3.721972 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217587D-02
MO Center= -2.4D-03, 1.3D-01, -5.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.548074 2 C s 130 15.548234 5 C s
159 -14.041086 6 C s 188 -14.042627 7 C s
44 6.845500 2 C px 131 -6.726690 5 C px
132 -4.002708 5 C py 45 -3.817136 2 C py
161 -3.425063 6 C py 190 -3.421836 7 C py
Vector 38 Occ=0.000000D+00 E= 5.826266D-02
MO Center= -1.0D-02, 6.4D-01, -1.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.826628 10 H s 256 -5.826479 11 H s
72 -4.778179 3 C s 101 4.777570 4 C s
74 -4.466793 3 C py 103 4.421467 4 C py
266 -3.425657 12 H s 276 3.425808 13 H s
43 -3.165707 2 C s 130 3.165408 5 C s
Vector 39 Occ=0.000000D+00 E= 6.522642D-02
MO Center= -1.0D-02, 6.6D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.401590 3 C pz 104 0.400490 4 C pz
71 -0.240699 3 C pz 100 -0.240749 4 C pz
133 0.228789 5 C pz 46 0.226772 2 C pz
Vector 40 Occ=0.000000D+00 E= 8.452659D-02
MO Center= -1.6D-02, 1.1D+00, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.887999 3 C s 101 -6.892917 4 C s
43 6.731860 2 C s 130 6.731579 5 C s
45 5.097280 2 C py 159 5.118522 6 C s
188 5.114231 7 C s 132 5.043665 5 C py
103 2.910621 4 C py 74 2.871941 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477649D-02
MO Center= -6.0D-03, 3.9D-01, -5.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.477169 3 C pz 104 -1.470666 4 C pz
162 -0.753789 6 C pz 191 0.748434 7 C pz
42 -0.332902 2 C pz 129 0.332810 5 C pz
102 -0.208266 4 C px 73 0.159826 3 C px
Vector 42 Occ=0.000000D+00 E= 8.705174D-02
MO Center= 8.7D-03, -6.0D-01, 3.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.706734 3 C pz 104 0.705872 4 C pz
162 -0.686684 6 C pz 191 -0.688067 7 C pz
158 0.235477 6 C pz 187 0.235372 7 C pz
46 -0.212924 2 C pz 133 -0.212663 5 C pz
71 -0.162158 3 C pz 100 -0.162297 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030584D-02
MO Center= -2.1D-02, 1.3D+00, -2.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.286083 6 C s 188 -8.289820 7 C s
73 7.175899 3 C px 102 7.202640 4 C px
189 -6.683672 7 C px 160 -6.538812 6 C px
72 6.491958 3 C s 101 -6.487925 4 C s
161 -4.938106 6 C py 190 4.756093 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048109D-01
MO Center= 1.4D-02, -1.0D+00, 7.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.731271 2 C s 130 19.733139 5 C s
72 -11.757087 3 C s 101 -11.757534 4 C s
159 -7.272754 6 C s 188 -7.274927 7 C s
131 -6.717395 5 C px 44 6.672320 2 C px
190 -5.125735 7 C py 161 -5.086872 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105924D-01
MO Center= -3.5D-02, 2.3D+00, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.141124 2 C s 130 26.145881 5 C s
159 -19.747143 6 C s 188 -19.748700 7 C s
44 7.872511 2 C px 131 -7.645305 5 C px
132 -7.555720 5 C py 45 -7.346739 2 C py
246 -6.674941 10 H s 256 -6.674373 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153352D-01
MO Center= -7.3D-03, 4.3D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.167165 3 C px 102 18.253532 4 C px
72 17.527863 3 C s 101 -17.529022 4 C s
43 11.769898 2 C s 130 -11.760611 5 C s
132 -9.842507 5 C py 45 9.778401 2 C py
160 -7.586725 6 C px 189 -7.623965 7 C px
Vector 47 Occ=0.000000D+00 E= 1.214709D-01
MO Center= 3.5D-02, -2.4D+00, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.005688 6 C s 188 7.004974 7 C s
266 -5.692908 12 H s 276 -5.692447 13 H s
160 5.205623 6 C px 189 -5.114049 7 C px
43 -4.805420 2 C s 130 -4.805691 5 C s
103 -3.285468 4 C py 74 -3.259605 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302496D-01
MO Center= 6.6D-04, -7.2D-02, -3.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.222083 2 C pz 133 3.219632 5 C pz
162 -1.563653 6 C pz 191 -1.564679 7 C pz
75 -1.533449 3 C pz 104 -1.534590 4 C pz
131 0.385507 5 C px 44 0.360171 2 C px
42 -0.326761 2 C pz 129 -0.326563 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360330D-01
MO Center= 2.2D-03, -1.8D-01, -1.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.844307 3 C pz 104 -2.831999 4 C pz
191 -1.906054 7 C pz 162 1.892932 6 C pz
46 -0.765700 2 C pz 133 0.765248 5 C pz
71 -0.385797 3 C pz 100 0.385763 4 C pz
102 -0.383007 4 C px 158 -0.326898 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.374481D-01
MO Center= 1.1D-03, -1.0D-01, -3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.350459 5 C py 45 2.319414 2 C py
43 -1.963026 2 C s 130 -1.963080 5 C s
72 1.821615 3 C s 101 1.822039 4 C s
73 1.680268 3 C px 102 -1.632256 4 C px
103 -1.604894 4 C py 74 -1.559318 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393903D-01
MO Center= -1.3D-02, 8.1D-01, -1.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.652101 3 C s 101 25.648470 4 C s
43 -21.407043 2 C s 130 -21.406191 5 C s
45 -10.835719 2 C py 132 -10.874393 5 C py
159 -8.489216 6 C s 188 -8.494148 7 C s
102 7.309908 4 C px 73 -7.186516 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413840D-01
MO Center= -4.9D-03, 2.8D-01, -8.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.505083 6 C px 189 -14.358628 7 C px
45 13.370868 2 C py 132 -13.357785 5 C py
73 11.585533 3 C px 102 11.320082 4 C px
159 11.107619 6 C s 188 -11.105113 7 C s
246 8.901140 10 H s 256 -8.900443 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461994D-01
MO Center= 9.9D-05, -5.3D-02, -4.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.198108 2 C pz 133 -5.198044 5 C pz
162 4.390106 6 C pz 191 -4.383835 7 C pz
75 -4.216773 3 C pz 104 4.207685 4 C pz
44 0.600286 2 C px 131 -0.601114 5 C px
189 -0.535742 7 C px 102 0.522309 4 C px
Vector 54 Occ=0.000000D+00 E= 1.550076D-01
MO Center= 2.5D-02, -1.7D+00, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.323359 3 C s 101 -17.325321 4 C s
160 -15.954117 6 C px 189 -15.891136 7 C px
102 15.474860 4 C px 73 15.235429 3 C px
159 11.867847 6 C s 188 -11.869998 7 C s
132 -10.947154 5 C py 45 10.873621 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603769D-01
MO Center= -6.8D-03, 4.0D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.217192 2 C s 130 -24.220555 5 C s
159 -17.554163 6 C s 188 17.552116 7 C s
189 11.115276 7 C px 160 10.845006 6 C px
72 9.285785 3 C s 101 -9.280402 4 C s
161 9.046253 6 C py 190 -8.744332 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774314D-01
MO Center= 6.1D-03, -4.4D-01, 4.7D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.218466 3 C s 101 36.212861 4 C s
159 -30.937344 6 C s 188 -30.935623 7 C s
45 -21.138677 2 C py 132 -20.935864 5 C py
189 12.293152 7 C px 160 -12.169561 6 C px
74 -8.392789 3 C py 103 -8.227883 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899716D-01
MO Center= 2.7D-03, -2.2D-01, -1.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.901509 6 C pz 191 -4.896248 7 C pz
75 -4.572556 3 C pz 104 4.577247 4 C pz
46 4.463289 2 C pz 133 -4.462708 5 C pz
158 -0.607625 6 C pz 187 0.607961 7 C pz
189 -0.583399 7 C px 71 0.558010 3 C pz
Vector 58 Occ=0.000000D+00 E= 1.945412D-01
MO Center= -1.3D-02, 8.1D-01, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.511306 3 C s 101 48.523753 4 C s
159 -41.404443 6 C s 188 -41.413956 7 C s
132 -29.541798 5 C py 45 -29.362175 2 C py
102 15.974580 4 C px 73 -15.841470 3 C px
161 -8.930907 6 C py 190 -8.766491 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958736D-01
MO Center= 3.9D-03, -2.8D-01, -6.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.825413 2 C s 130 -52.828562 5 C s
72 31.941850 3 C s 101 -31.927403 4 C s
102 30.948434 4 C px 73 30.597811 3 C px
159 -19.871584 6 C s 188 19.862239 7 C s
189 15.083840 7 C px 160 14.709586 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083090D-01
MO Center= -8.9D-04, 5.2D-02, -2.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.228639 2 C s 130 69.232528 5 C s
159 -32.669221 6 C s 188 -32.679097 7 C s
72 -31.421856 3 C s 101 -31.427489 4 C s
44 18.615728 2 C px 131 -18.598773 5 C px
103 11.406441 4 C py 74 11.319778 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126686D-01
MO Center= 8.8D-03, -6.1D-01, 3.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.792446 6 C s 188 -43.791584 7 C s
189 -37.542001 7 C px 160 -37.186879 6 C px
45 27.047212 2 C py 132 -27.129924 5 C py
43 -23.888650 2 C s 130 23.877463 5 C s
72 21.996358 3 C s 101 -21.988085 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227177D-01
MO Center= -8.6D-03, 5.1D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.109178 3 C s 101 -25.109343 4 C s
189 -22.647986 7 C px 160 -22.436405 6 C px
159 21.023565 6 C s 188 -21.041099 7 C s
102 18.129239 4 C px 73 17.808938 3 C px
45 16.425041 2 C py 132 -16.224192 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266611D-01
MO Center= 3.1D-03, -6.9D-02, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.481442 5 C pz 46 2.413831 2 C pz
17 -1.578490 1 O pz 220 -1.581232 8 O pz
159 -1.308053 6 C s 188 -1.312414 7 C s
130 1.025704 5 C s 43 1.007245 2 C s
104 -0.881350 4 C pz 191 -0.882045 7 C pz
Vector 64 Occ=0.000000D+00 E= 2.316945D-01
MO Center= -3.5D-03, 5.1D-02, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.494063 6 C s 188 63.487413 7 C s
43 -48.806002 2 C s 130 -48.806499 5 C s
132 24.671986 5 C py 45 24.320880 2 C py
44 -13.627556 2 C px 131 12.897555 5 C px
161 12.366289 6 C py 190 12.136231 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559619D-01
MO Center= -1.4D-02, 9.3D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.940969 3 C s 101 -43.951288 4 C s
102 37.376153 4 C px 73 36.864678 3 C px
189 -23.259797 7 C px 159 23.005609 6 C s
188 -23.001078 7 C s 160 -22.878345 6 C px
45 21.810026 2 C py 132 -21.673263 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631274D-01
MO Center= 1.7D-03, -1.6D-01, -3.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.189948 6 C s 188 29.201971 7 C s
43 -16.827477 2 C s 72 -16.819138 3 C s
101 -16.804446 4 C s 130 -16.825984 5 C s
45 15.319864 2 C py 132 15.384850 5 C py
189 -7.253234 7 C px 160 7.066819 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741030D-01
MO Center= 8.2D-03, -5.6D-01, 3.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.087730 3 C s 101 11.087359 4 C s
159 -10.552032 6 C s 188 -10.548676 7 C s
160 -8.786605 6 C px 189 8.653325 7 C px
73 -7.029456 3 C px 102 6.936570 4 C px
45 -6.833571 2 C py 132 -6.790094 5 C py
Vector 68 Occ=0.000000D+00 E= 2.840957D-01
MO Center= -2.0D-02, 1.3D+00, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 35.490168 3 C px 102 35.613150 4 C px
72 31.855097 3 C s 101 -31.862602 4 C s
43 20.851498 2 C s 130 -20.844710 5 C s
45 19.878598 2 C py 132 -19.957566 5 C py
159 12.651802 6 C s 188 -12.649845 7 C s
Vector 69 Occ=0.000000D+00 E= 2.853762D-01
MO Center= 4.1D-04, -5.4D-02, -1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.113926 2 C pz 133 -5.119016 5 C pz
104 3.067236 4 C pz 162 3.026032 6 C pz
191 -3.036467 7 C pz 75 -3.004716 3 C pz
17 -2.035572 1 O pz 220 2.039921 8 O pz
44 0.620607 2 C px 73 -0.616557 3 C px
Vector 70 Occ=0.000000D+00 E= 2.972868D-01
MO Center= 7.5D-03, -5.5D-01, 2.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.602360 3 C s 101 41.584700 4 C s
159 -33.054570 6 C s 188 -33.045671 7 C s
45 -25.452029 2 C py 132 -25.346059 5 C py
43 -12.397645 2 C s 130 -12.422594 5 C s
189 11.064107 7 C px 160 -11.002893 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981611D-01
MO Center= -8.8D-03, 5.5D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.505651 2 C s 130 -41.501119 5 C s
159 -30.004248 6 C s 188 30.022922 7 C s
189 22.820300 7 C px 160 22.356757 6 C px
74 19.045674 3 C py 103 -18.809080 4 C py
161 15.924304 6 C py 190 -15.301749 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071356D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.170922 6 C px 189 -40.182935 7 C px
72 37.045793 3 C s 101 -37.050211 4 C s
73 35.334567 3 C px 102 35.487487 4 C px
159 35.275956 6 C s 188 -35.273599 7 C s
45 32.261684 2 C py 132 -32.248188 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293480D-01
MO Center= -2.9D-03, 1.7D-01, -6.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.268998 6 C s 188 22.265491 7 C s
43 -16.216203 2 C s 130 -16.210518 5 C s
132 12.891159 5 C py 45 12.665419 2 C py
72 -9.508710 3 C s 101 -9.506549 4 C s
44 -8.495293 2 C px 73 8.185443 3 C px
Vector 74 Occ=0.000000D+00 E= 3.453124D-01
MO Center= 1.6D-02, -1.1D+00, 9.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.020105 2 C s 130 -22.025345 5 C s
159 -21.360988 6 C s 188 21.366901 7 C s
189 16.943272 7 C px 160 16.530844 6 C px
161 13.847274 6 C py 190 -13.385843 7 C py
103 7.991934 4 C py 74 -7.950960 3 C py
Vector 75 Occ=0.000000D+00 E= 3.548051D-01
MO Center= 3.5D-03, -3.1D-01, -9.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.123061 6 C s 188 22.957663 7 C s
160 22.451308 6 C px 189 22.450025 7 C px
43 22.247627 2 C s 130 -21.904806 5 C s
132 11.162124 5 C py 45 -11.059546 2 C py
266 -6.156659 12 H s 276 6.140827 13 H s
Vector 76 Occ=0.000000D+00 E= 3.549925D-01
MO Center= -4.5D-03, 3.7D-01, -7.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.267022 2 C s 130 66.387405 5 C s
159 -32.226992 6 C s 188 -32.348113 7 C s
72 -21.878481 3 C s 101 -21.890250 4 C s
44 13.774603 2 C px 131 -13.702735 5 C px
161 -9.857122 6 C py 190 -9.864496 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592532D-01
MO Center= -5.7D-04, 4.0D-02, -6.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.221128 3 C px 102 12.171933 4 C px
72 11.778786 3 C s 101 -11.787454 4 C s
43 10.342421 2 C s 130 -10.302420 5 C s
14 -9.850310 1 O s 217 9.850302 8 O s
132 -8.647974 5 C py 45 8.532087 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637143D-01
MO Center= -3.1D-03, 5.7D-02, -5.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.818585 1 O s 217 5.809718 8 O s
72 5.083216 3 C s 101 5.095465 4 C s
44 4.777469 2 C px 131 -4.701735 5 C px
73 -4.285263 3 C px 102 4.249796 4 C px
43 -3.473665 2 C s 130 -3.471509 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918618D-01
MO Center= 1.2D-02, -8.3D-01, 6.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.174538 6 C s 188 31.180233 7 C s
72 -18.135905 3 C s 101 -18.133896 4 C s
43 -17.077975 2 C s 130 -17.081980 5 C s
132 16.907663 5 C py 45 16.749957 2 C py
161 10.488392 6 C py 190 10.484602 7 C py
Vector 80 Occ=0.000000D+00 E= 4.219515D-01
MO Center= 3.4D-04, -3.0D-02, -3.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.806383 2 C s 130 -44.807280 5 C s
159 -23.132618 6 C s 188 23.128207 7 C s
72 21.065614 3 C s 101 -21.060392 4 C s
189 19.468472 7 C px 160 19.092480 6 C px
102 18.501858 4 C px 73 18.148840 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285145D-01
MO Center= 5.4D-03, -4.1D-01, 8.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.389132 3 C s 101 15.394504 4 C s
159 -13.247511 6 C s 188 -13.255957 7 C s
132 -10.913417 5 C py 45 -10.705227 2 C py
14 7.762658 1 O s 44 7.758943 2 C px
217 7.760013 8 O s 131 -7.428764 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474635D-01
MO Center= -1.1D-02, 7.2D-01, -1.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.854099 6 C s 188 21.854815 7 C s
72 -17.522937 3 C s 101 -17.522288 4 C s
132 11.516778 5 C py 45 11.371486 2 C py
68 6.245505 3 C s 97 6.246625 4 C s
44 -5.495954 2 C px 73 5.416607 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754598D-01
MO Center= -9.2D-03, 5.6D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.372998 3 C s 97 -8.371761 4 C s
72 -7.628870 3 C s 101 7.625665 4 C s
74 -7.536600 3 C py 103 7.484827 4 C py
159 -7.227232 6 C s 188 7.233501 7 C s
189 6.931806 7 C px 160 6.737077 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812086D-01
MO Center= -1.0D-03, 3.7D-02, -5.4D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.035054 3 C s 101 30.034511 4 C s
43 -15.365700 2 C s 130 -15.367962 5 C s
45 -14.185934 2 C py 132 -14.084842 5 C py
159 -14.107955 6 C s 188 -14.106424 7 C s
102 6.286923 4 C px 73 -6.130151 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888353D-01
MO Center= -3.3D-03, 1.8D-01, -6.9D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.446311 2 C pz 133 1.446764 5 C pz
75 -0.679573 3 C pz 104 -0.677917 4 C pz
162 -0.604567 6 C pz 191 -0.603224 7 C pz
17 -0.497187 1 O pz 220 -0.497179 8 O pz
55 -0.475981 2 C dxz 142 0.476460 5 C dxz
Vector 86 Occ=0.000000D+00 E= 4.933243D-01
MO Center= -6.4D-03, 3.9D-01, -8.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.570035 2 C s 130 5.570161 5 C s
39 4.503906 2 C s 126 4.503782 5 C s
14 -4.308442 1 O s 217 -4.310161 8 O s
235 3.631965 9 H s 285 3.632600 14 H s
72 2.481525 3 C s 101 2.481852 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049347D-01
MO Center= 7.4D-03, -5.2D-01, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.227866 6 C s 188 -11.229238 7 C s
155 -8.680842 6 C s 184 8.680885 7 C s
43 -8.290386 2 C s 130 8.295908 5 C s
161 -6.458838 6 C py 190 6.314045 7 C py
68 5.434657 3 C s 97 -5.434340 4 C s
center of mass
--------------
x = -0.00062006 y = -0.02507335 z = -0.00837436
moments of inertia (a.u.)
------------------
335.078542674323 -11.695196994184 139.092791476140
-11.695196994184 1217.419502199682 5.796476272314
139.092791476140 5.796476272314 1520.163123984787
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.015767 0.022331 0.022331 -0.060429
1 0 1 0 1.017164 0.443105 0.443105 0.130953
1 0 0 1 -0.013540 0.247539 0.247539 -0.508617
2 2 0 0 -33.308074 -339.570626 -339.570626 645.833178
2 1 1 0 -0.064654 -3.003383 -3.003383 5.942113
2 1 0 1 -0.488359 37.144876 37.144876 -74.778111
2 0 2 0 -29.510168 -111.858839 -111.858839 194.207509
2 0 1 1 -0.115798 1.641007 1.641007 -3.397812
2 0 0 2 -37.463564 -23.082087 -23.082087 8.700610
Line search:
step= 1.00 grad=-3.8D-07 hess= 1.5D-07 energy= -382.822299 mode=accept
new step= 1.00 predicted energy= -382.822299
--------
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 O 8.0000 -2.74864693 -0.11303183 0.31455459
2 C 6.0000 -1.38600168 -0.02785640 0.15621449
3 C 6.0000 -0.71052282 1.18252538 0.06119962
4 C 6.0000 0.67333941 1.20156974 -0.09908641
5 C 6.0000 1.38526053 0.01027414 -0.16475441
6 C 6.0000 0.70622407 -1.20206775 -0.06941656
7 C 6.0000 -0.67049842 -1.22102217 0.08999328
8 O 8.0000 2.74980834 -0.03736935 -0.32243241
9 H 1.0000 -3.12646147 0.77010950 0.34575320
10 H 1.0000 -1.25622984 2.11687005 0.11043213
11 H 1.0000 1.19027448 2.15053385 -0.17296678
12 H 1.0000 1.26789135 -2.12366639 -0.12218597
13 H 1.0000 -1.20413091 -2.15768783 0.16408316
14 H 1.0000 3.10058079 0.85581008 -0.37614209
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.8992171029
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0604291890 0.1309533754 -0.5086174028
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42763E-07
Largest S eigenvalue : 5.76414E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 11213.2
Time prior to 1st pass: 11213.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222990935 -7.28D+02 1.72D-06 1.09D-07 11308.5
d= 0,ls=0.0,diis 2 -382.8222990705 2.30D-08 1.10D-06 3.39D-07 11403.7
Total DFT energy = -382.822299070481
One electron energy = -1203.233647773207
Coulomb energy = 527.561293948189
Exchange-Corr. energy = -52.049162348332
Nuclear repulsion energy = 344.899217102869
Numeric. integr. density = 58.000003978440
Total iterative time = 190.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017924D+01
MO Center= 1.6D-02, -1.2D+00, 1.1D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.399079 6 C s 175 -0.400272 7 C s
147 0.319598 6 C s 176 -0.320554 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065664D+00
MO Center= -2.5D-03, 7.2D-02, -5.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359044 1 O s 209 0.358922 8 O s
10 0.240258 1 O s 213 0.240172 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064623D+00
MO Center= -8.0D-04, 7.3D-02, -5.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360209 1 O s 209 -0.360331 8 O s
10 0.254778 1 O s 213 -0.254861 8 O s
Vector 11 Occ=2.000000D+00 E=-8.594859D-01
MO Center= -9.2D-04, 2.8D-02, -4.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209783 3 C s 93 0.209784 4 C s
151 0.205328 6 C s 180 0.205323 7 C s
35 0.185793 2 C s 122 0.185797 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620711D-01
MO Center= -9.8D-04, 3.1D-02, -4.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251047 3 C s 93 0.251047 4 C s
151 -0.249834 6 C s 180 -0.249828 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427724D-01
MO Center= -3.2D-04, -1.5D-02, -4.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280873 2 C s 122 -0.280871 5 C s
Vector 14 Occ=2.000000D+00 E=-6.401021D-01
MO Center= -4.6D-03, 2.7D-01, -7.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217255 3 C s 93 -0.217256 4 C s
151 0.167465 6 C s 180 -0.167475 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256786D-01
MO Center= 1.7D-03, -1.5D-01, -2.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208902 2 C s 122 0.208903 5 C s
7 0.151526 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606539D-01
MO Center= -4.8D-03, 2.8D-01, -8.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166281 6 C s 188 0.166289 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429374D-01
MO Center= 3.9D-03, -2.9D-01, -1.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187667 1 O px 210 0.184419 8 O px
151 0.174804 6 C s 180 -0.174805 7 C s
43 -0.164055 2 C s 130 0.164050 5 C s
102 -0.152285 4 C px 73 -0.151475 3 C px
Vector 18 Occ=2.000000D+00 E=-5.022836D-01
MO Center= -4.0D-03, 2.3D-01, -7.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176241 3 C px 94 -0.176946 4 C px
72 0.157782 3 C s 101 0.157781 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584828D-01
MO Center= -7.8D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164540 2 C s 122 -0.164539 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367831D-01
MO Center= -4.6D-03, 2.7D-01, -7.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150649 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249263D-01
MO Center= -2.8D-04, -4.2D-03, -4.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179270 1 O pz 212 0.179336 8 O pz
38 0.159400 2 C pz 125 0.159365 5 C pz
13 0.153671 1 O pz 216 0.153719 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.176799D-01
MO Center= 1.4D-02, -9.7D-01, 7.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253662 6 C px 181 -0.253190 7 C px
148 0.179712 6 C px 177 -0.179439 7 C px
Vector 23 Occ=2.000000D+00 E=-4.141906D-01
MO Center= 5.3D-03, -3.7D-01, -2.0D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191713 1 O py 211 -0.187950 8 O py
10 -0.168081 1 O s 213 0.168117 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979799D-01
MO Center= -2.7D-04, -2.9D-02, -4.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248407 1 O pz 212 -0.248377 8 O pz
13 0.218084 1 O pz 216 -0.218064 8 O pz
5 0.169934 1 O pz 208 -0.169914 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737312D-01
MO Center= -3.9D-03, 2.2D-01, -7.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271839 6 C s 188 0.271850 7 C s
8 0.194704 1 O py 72 -0.193618 3 C s
101 -0.193607 4 C s 211 0.190850 8 O py
94 -0.166461 4 C px 65 0.165496 3 C px
45 0.157342 2 C py 132 0.157381 5 C py
Vector 26 Occ=2.000000D+00 E=-3.509383D-01
MO Center= 1.2D-03, -1.1D-01, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170710 2 C py 124 -0.170122 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193785D-01
MO Center= -1.1D-03, 4.0D-02, -5.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235674 1 O pz 212 0.235656 8 O pz
13 0.214739 1 O pz 216 0.214723 8 O pz
5 0.161435 1 O pz 208 0.161423 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660047D-01
MO Center= 8.4D-04, -8.8D-02, -3.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207402 6 C pz 183 -0.207414 7 C pz
67 0.193915 3 C pz 96 0.193895 4 C pz
158 -0.169684 6 C pz 187 -0.169710 7 C pz
71 0.161840 3 C pz 100 0.161804 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152706D-01
MO Center= -8.3D-04, 2.0D-02, -4.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194856 2 C pz 125 0.194836 5 C pz
9 0.185887 1 O pz 212 -0.185864 8 O pz
13 0.182676 1 O pz 42 -0.182294 2 C pz
129 0.182242 5 C pz 216 -0.182658 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.447923D-02
MO Center= -9.8D-04, 3.4D-02, -4.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.548932 3 C pz 104 -0.548418 4 C pz
162 0.382402 6 C pz 191 -0.382644 7 C pz
71 0.301739 3 C pz 100 -0.301697 4 C pz
158 0.293743 6 C pz 187 -0.293732 7 C pz
154 0.203201 6 C pz 183 -0.203211 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570118D-02
MO Center= -3.3D-02, 2.2D+00, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.632496 2 C s 130 3.633172 5 C s
246 -1.724860 10 H s 256 -1.725301 11 H s
103 1.246736 4 C py 74 1.235209 3 C py
72 -0.889594 3 C s 101 -0.889470 4 C s
131 -0.678545 5 C px 44 0.669631 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002341D-02
MO Center= -2.5D-02, 1.5D+00, -2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.921896 2 C s 130 -1.920760 5 C s
159 -1.428285 6 C s 188 1.428263 7 C s
246 -1.328051 10 H s 256 1.327309 11 H s
74 1.067685 3 C py 103 -1.068215 4 C py
236 -1.017459 9 H s 286 1.017296 14 H s
Vector 33 Occ=0.000000D+00 E= 5.520345D-03
MO Center= -1.1D-03, 3.9D-02, -4.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.581656 2 C pz 133 0.580967 5 C pz
42 0.438761 2 C pz 129 0.438681 5 C pz
75 -0.366254 3 C pz 104 -0.365961 4 C pz
162 -0.317148 6 C pz 191 -0.317469 7 C pz
38 0.260856 2 C pz 125 0.260848 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.202929D-02
MO Center= 4.2D-02, -2.8D+00, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.877496 2 C s 130 3.877669 5 C s
266 -3.162703 12 H s 276 -3.162701 13 H s
72 -2.885999 3 C s 101 -2.886276 4 C s
190 -1.935458 7 C py 161 -1.887287 6 C py
160 1.779578 6 C px 189 -1.722002 7 C px
Vector 35 Occ=0.000000D+00 E= 1.669849D-02
MO Center= -3.1D-02, 2.0D+00, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.144210 6 C s 188 5.144665 7 C s
72 -4.160712 3 C s 101 -4.160712 4 C s
43 -2.950295 2 C s 130 -2.950711 5 C s
132 2.953813 5 C py 45 2.899271 2 C py
246 2.669916 10 H s 256 2.670149 11 H s
Vector 36 Occ=0.000000D+00 E= 3.795925D-02
MO Center= 1.7D-02, -1.2D+00, 8.4D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.638486 6 C px 189 5.551775 7 C px
266 -5.370597 12 H s 276 5.370663 13 H s
246 -4.780872 10 H s 256 4.780888 11 H s
45 -4.241634 2 C py 132 4.257332 5 C py
73 -3.815762 3 C px 102 -3.722142 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217336D-02
MO Center= -2.4D-03, 1.3D-01, -4.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.547298 2 C s 130 15.547765 5 C s
159 -14.040875 6 C s 188 -14.042376 7 C s
44 6.845287 2 C px 131 -6.726383 5 C px
132 -4.002609 5 C py 45 -3.817311 2 C py
161 -3.425098 6 C py 190 -3.421676 7 C py
Vector 38 Occ=0.000000D+00 E= 5.826249D-02
MO Center= -1.0D-02, 6.4D-01, -1.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.826650 10 H s 256 -5.826535 11 H s
72 -4.777888 3 C s 101 4.777836 4 C s
74 -4.466898 3 C py 103 4.421450 4 C py
266 -3.425494 12 H s 276 3.425579 13 H s
43 -3.165949 2 C s 130 3.165006 5 C s
Vector 39 Occ=0.000000D+00 E= 6.522408D-02
MO Center= -1.1D-02, 6.6D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.401660 3 C pz 104 0.400386 4 C pz
71 -0.240695 3 C pz 100 -0.240732 4 C pz
133 0.228893 5 C pz 46 0.226621 2 C pz
Vector 40 Occ=0.000000D+00 E= 8.452708D-02
MO Center= -1.7D-02, 1.1D+00, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.889317 3 C s 101 -6.891360 4 C s
43 6.733477 2 C s 130 6.732895 5 C s
45 5.095829 2 C py 159 5.115765 6 C s
188 5.114447 7 C s 132 5.044114 5 C py
103 2.911004 4 C py 74 2.871908 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477465D-02
MO Center= -5.9D-03, 3.9D-01, -5.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.477125 3 C pz 104 -1.470754 4 C pz
162 -0.753808 6 C pz 191 0.748412 7 C pz
42 -0.332907 2 C pz 129 0.332819 5 C pz
102 -0.208557 4 C px 73 0.160265 3 C px
Vector 42 Occ=0.000000D+00 E= 8.704902D-02
MO Center= 8.7D-03, -6.0D-01, 3.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.706833 3 C pz 104 0.705735 4 C pz
162 -0.686733 6 C pz 191 -0.688079 7 C pz
158 0.235457 6 C pz 187 0.235365 7 C pz
46 -0.212858 2 C pz 133 -0.212584 5 C pz
71 -0.162169 3 C pz 100 -0.162299 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030649D-02
MO Center= -2.1D-02, 1.3D+00, -2.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.286359 6 C s 188 -8.289144 7 C s
73 7.175034 3 C px 102 7.202320 4 C px
189 -6.683578 7 C px 160 -6.538246 6 C px
72 6.490322 3 C s 101 -6.488320 4 C s
161 -4.938228 6 C py 190 4.755979 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048098D-01
MO Center= 1.5D-02, -1.0D+00, 7.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.733500 2 C s 130 19.734446 5 C s
72 -11.756772 3 C s 101 -11.757291 4 C s
159 -7.274662 6 C s 188 -7.276063 7 C s
131 -6.718043 5 C px 44 6.672665 2 C px
190 -5.126428 7 C py 161 -5.087117 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105916D-01
MO Center= -3.5D-02, 2.3D+00, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.140253 2 C s 130 26.142776 5 C s
159 -19.746300 6 C s 188 -19.748061 7 C s
44 7.871704 2 C px 131 -7.644997 5 C px
132 -7.556519 5 C py 45 -7.346464 2 C py
246 -6.674507 10 H s 256 -6.674283 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153356D-01
MO Center= -7.2D-03, 4.3D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.167287 3 C px 102 18.253584 4 C px
72 17.527881 3 C s 101 -17.528942 4 C s
43 11.768055 2 C s 130 -11.762059 5 C s
132 -9.842092 5 C py 45 9.778854 2 C py
160 -7.586613 6 C px 189 -7.624182 7 C px
Vector 47 Occ=0.000000D+00 E= 1.214680D-01
MO Center= 3.5D-02, -2.4D+00, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.007610 6 C s 188 7.006458 7 C s
266 -5.692415 12 H s 276 -5.692489 13 H s
160 5.205333 6 C px 189 -5.114462 7 C px
43 -4.807670 2 C s 130 -4.807340 5 C s
103 -3.285779 4 C py 74 -3.259972 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302485D-01
MO Center= 6.1D-04, -7.2D-02, -3.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.222222 2 C pz 133 3.219604 5 C pz
162 -1.563547 6 C pz 191 -1.564786 7 C pz
75 -1.533621 3 C pz 104 -1.534452 4 C pz
131 0.385053 5 C px 44 0.360686 2 C px
42 -0.326748 2 C pz 129 -0.326547 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360307D-01
MO Center= 2.3D-03, -1.8D-01, -1.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.844479 3 C pz 104 -2.831957 4 C pz
191 -1.906227 7 C pz 162 1.892608 6 C pz
46 -0.765717 2 C pz 133 0.765442 5 C pz
71 -0.385751 3 C pz 100 0.385737 4 C pz
102 -0.384372 4 C px 158 -0.326908 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.374451D-01
MO Center= 1.0D-03, -1.0D-01, -3.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.350596 5 C py 45 2.320624 2 C py
43 -1.960478 2 C s 130 -1.960651 5 C s
72 1.819996 3 C s 101 1.819417 4 C s
73 1.681298 3 C px 102 -1.632182 4 C px
103 -1.604303 4 C py 74 -1.558918 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393904D-01
MO Center= -1.3D-02, 8.1D-01, -1.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.649770 3 C s 101 25.649170 4 C s
43 -21.405781 2 C s 130 -21.406062 5 C s
45 -10.837573 2 C py 132 -10.871653 5 C py
159 -8.491329 6 C s 188 -8.491933 7 C s
102 7.307255 4 C px 73 -7.188512 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413829D-01
MO Center= -4.8D-03, 2.8D-01, -8.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.505973 6 C px 189 -14.359009 7 C px
45 13.369821 2 C py 132 -13.359741 5 C py
73 11.585249 3 C px 102 11.321855 4 C px
159 11.106631 6 C s 188 -11.106622 7 C s
246 8.900506 10 H s 256 -8.900484 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461959D-01
MO Center= 1.6D-04, -5.3D-02, -4.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.197529 2 C pz 133 -5.197640 5 C pz
162 4.389699 6 C pz 191 -4.383363 7 C pz
75 -4.216085 3 C pz 104 4.207063 4 C pz
44 0.600328 2 C px 131 -0.601017 5 C px
189 -0.535666 7 C px 102 0.522326 4 C px
Vector 54 Occ=0.000000D+00 E= 1.550066D-01
MO Center= 2.5D-02, -1.7D+00, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.324928 3 C s 101 -17.326341 4 C s
160 -15.951854 6 C px 189 -15.888529 7 C px
102 15.475124 4 C px 73 15.235608 3 C px
159 11.864748 6 C s 188 -11.866857 7 C s
132 -10.946258 5 C py 45 10.872660 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603756D-01
MO Center= -6.7D-03, 4.0D-01, -1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.216914 2 C s 130 -24.220118 5 C s
159 -17.555086 6 C s 188 17.554937 7 C s
189 11.117990 7 C px 160 10.847477 6 C px
72 9.281877 3 C s 101 -9.278771 4 C s
161 9.046022 6 C py 190 -8.743558 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774307D-01
MO Center= 6.1D-03, -4.4D-01, 4.7D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.217987 3 C s 101 36.214254 4 C s
159 -30.935478 6 C s 188 -30.934639 7 C s
45 -21.138514 2 C py 132 -20.935471 5 C py
189 12.292887 7 C px 160 -12.169669 6 C px
74 -8.393778 3 C py 103 -8.227516 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899657D-01
MO Center= 2.8D-03, -2.2D-01, -1.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.902103 6 C pz 191 -4.896548 7 C pz
75 -4.572996 3 C pz 104 4.577976 4 C pz
46 4.463886 2 C pz 133 -4.463388 5 C pz
158 -0.607577 6 C pz 187 0.607893 7 C pz
189 -0.584681 7 C px 71 0.557981 3 C pz
Vector 58 Occ=0.000000D+00 E= 1.945403D-01
MO Center= -1.3D-02, 8.1D-01, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.517405 3 C s 101 48.519873 4 C s
159 -41.407564 6 C s 188 -41.409728 7 C s
132 -29.543208 5 C py 45 -29.361102 2 C py
102 15.979018 4 C px 73 -15.837135 3 C px
161 -8.928720 6 C py 190 -8.768437 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958735D-01
MO Center= 3.8D-03, -2.8D-01, -6.3D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.823148 2 C s 130 -52.829070 5 C s
72 31.936500 3 C s 101 -31.934118 4 C s
102 30.946846 4 C px 73 30.600622 3 C px
159 -19.863557 6 C s 188 19.867267 7 C s
189 15.081715 7 C px 160 14.709165 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083086D-01
MO Center= -1.0D-03, 5.2D-02, -2.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.232994 2 C s 130 69.232481 5 C s
159 -32.675467 6 C s 188 -32.681129 7 C s
72 -31.419560 3 C s 101 -31.425842 4 C s
44 18.616976 2 C px 131 -18.598688 5 C px
103 11.405492 4 C py 74 11.320312 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126675D-01
MO Center= 8.8D-03, -6.1D-01, 3.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.790582 6 C s 188 -43.794908 7 C s
189 -37.542641 7 C px 160 -37.187167 6 C px
45 27.046341 2 C py 132 -27.129839 5 C py
43 -23.885920 2 C s 130 23.884212 5 C s
72 21.993566 3 C s 101 -21.988306 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227169D-01
MO Center= -8.4D-03, 5.1D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.109715 3 C s 101 -25.110403 4 C s
189 -22.648231 7 C px 160 -22.436066 6 C px
159 21.030387 6 C s 188 -21.033872 7 C s
102 18.128315 4 C px 73 17.810958 3 C px
45 16.427578 2 C py 132 -16.221861 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266620D-01
MO Center= 3.0D-03, -6.9D-02, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.481668 5 C pz 46 2.413623 2 C pz
17 -1.578528 1 O pz 220 -1.581167 8 O pz
159 -1.325624 6 C s 188 -1.329911 7 C s
130 1.039204 5 C s 43 1.021153 2 C s
104 -0.881432 4 C pz 191 -0.882382 7 C pz
Vector 64 Occ=0.000000D+00 E= 2.316931D-01
MO Center= -3.6D-03, 5.1D-02, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.491049 6 C s 188 63.487301 7 C s
43 -48.803168 2 C s 130 -48.803306 5 C s
132 24.673043 5 C py 45 24.319676 2 C py
44 -13.626897 2 C px 131 12.896469 5 C px
161 12.366527 6 C py 190 12.135152 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559619D-01
MO Center= -1.4D-02, 9.3D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.940185 3 C s 101 -43.946166 4 C s
102 37.374111 4 C px 73 36.861354 3 C px
189 -23.257139 7 C px 159 23.000501 6 C s
188 -23.002429 7 C s 160 -22.876888 6 C px
45 21.806312 2 C py 132 -21.673200 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631241D-01
MO Center= 1.7D-03, -1.6D-01, -3.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.191196 6 C s 188 29.196514 7 C s
43 -16.828732 2 C s 72 -16.814028 3 C s
101 -16.804808 4 C s 130 -16.825588 5 C s
45 15.320085 2 C py 132 15.381478 5 C py
189 -7.256125 7 C px 160 7.063908 6 C px
Vector 67 Occ=0.000000D+00 E= 2.740980D-01
MO Center= 8.1D-03, -5.6D-01, 3.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.087794 3 C s 101 11.087205 4 C s
159 -10.548828 6 C s 188 -10.545844 7 C s
160 -8.786271 6 C px 189 8.652569 7 C px
73 -7.029239 3 C px 102 6.936135 4 C px
45 -6.832581 2 C py 132 -6.788979 5 C py
Vector 68 Occ=0.000000D+00 E= 2.840953D-01
MO Center= -2.0D-02, 1.3D+00, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 35.490099 3 C px 102 35.613699 4 C px
72 31.858171 3 C s 101 -31.860225 4 C s
43 20.849682 2 C s 130 -20.847297 5 C s
45 19.877283 2 C py 132 -19.958738 5 C py
159 12.650818 6 C s 188 -12.650851 7 C s
Vector 69 Occ=0.000000D+00 E= 2.853776D-01
MO Center= 5.7D-04, -5.4D-02, -1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.113777 2 C pz 133 -5.118862 5 C pz
104 3.066135 4 C pz 162 3.026439 6 C pz
191 -3.035909 7 C pz 75 -3.005682 3 C pz
17 -2.035581 1 O pz 220 2.039926 8 O pz
44 0.619873 2 C px 73 -0.607415 3 C px
Vector 70 Occ=0.000000D+00 E= 2.972847D-01
MO Center= 7.8D-03, -5.5D-01, 2.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.596633 3 C s 101 41.591023 4 C s
159 -33.054493 6 C s 188 -33.052126 7 C s
45 -25.454639 2 C py 132 -25.345756 5 C py
43 -12.402928 2 C s 130 -12.410355 5 C s
189 11.062841 7 C px 160 -11.005228 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981585D-01
MO Center= -8.8D-03, 5.5D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.504091 2 C s 130 -41.504021 5 C s
159 -30.009504 6 C s 188 30.018058 7 C s
189 22.822101 7 C px 160 22.355229 6 C px
74 19.044277 3 C py 103 -18.809680 4 C py
161 15.924255 6 C py 190 -15.301985 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071299D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.171679 6 C px 189 -40.183049 7 C px
72 37.050288 3 C s 101 -37.051315 4 C s
73 35.336418 3 C px 102 35.490284 4 C px
159 35.274536 6 C s 188 -35.276121 7 C s
45 32.261405 2 C py 132 -32.250405 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293466D-01
MO Center= -3.0D-03, 1.7D-01, -6.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.265514 6 C s 188 22.265077 7 C s
43 -16.213135 2 C s 130 -16.211060 5 C s
132 12.890265 5 C py 45 12.664376 2 C py
72 -9.507559 3 C s 101 -9.505779 4 C s
44 -8.494759 2 C px 73 8.185331 3 C px
Vector 74 Occ=0.000000D+00 E= 3.453106D-01
MO Center= 1.6D-02, -1.1D+00, 9.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.016014 2 C s 130 -22.013201 5 C s
159 -21.354373 6 C s 188 21.354258 7 C s
189 16.933766 7 C px 160 16.521211 6 C px
161 13.846265 6 C py 190 -13.386265 7 C py
103 7.994427 4 C py 74 -7.951751 3 C py
Vector 75 Occ=0.000000D+00 E= 3.548014D-01
MO Center= 3.1D-03, -3.1D-01, -8.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.181749 6 C s 188 22.915274 7 C s
43 22.357119 2 C s 160 22.459218 6 C px
189 22.456956 7 C px 130 -21.807496 5 C s
132 11.159079 5 C py 45 -11.066108 2 C py
266 -6.162263 12 H s 276 6.136406 13 H s
Vector 76 Occ=0.000000D+00 E= 3.549917D-01
MO Center= -4.5D-03, 3.7D-01, -7.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.232669 2 C s 130 66.420999 5 C s
188 -32.385118 7 C s 159 -32.188182 6 C s
72 -21.872193 3 C s 101 -21.897654 4 C s
44 13.767140 2 C px 131 -13.710056 5 C px
161 -9.857906 6 C py 190 -9.864149 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592520D-01
MO Center= -1.4D-03, 4.0D-02, -6.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.222076 3 C px 102 12.167943 4 C px
72 11.779779 3 C s 101 -11.784727 4 C s
43 10.328693 2 C s 130 -10.308976 5 C s
14 -9.850944 1 O s 217 9.849295 8 O s
132 -8.645530 5 C py 45 8.532386 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637119D-01
MO Center= -1.8D-03, 5.7D-02, -6.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.814749 1 O s 217 5.813216 8 O s
72 5.086991 3 C s 101 5.090253 4 C s
44 4.774888 2 C px 131 -4.702977 5 C px
73 -4.280050 3 C px 102 4.254003 4 C px
43 -3.473380 2 C s 130 -3.473815 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918583D-01
MO Center= 1.2D-02, -8.3D-01, 6.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.176580 6 C s 188 31.181437 7 C s
72 -18.135503 3 C s 101 -18.135083 4 C s
43 -17.079114 2 C s 130 -17.083742 5 C s
132 16.907969 5 C py 45 16.751077 2 C py
161 10.488498 6 C py 190 10.484999 7 C py
Vector 80 Occ=0.000000D+00 E= 4.219479D-01
MO Center= 9.7D-05, -3.0D-02, -3.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.808151 2 C s 130 -44.807667 5 C s
159 -23.132113 6 C s 188 23.130403 7 C s
72 21.063809 3 C s 101 -21.062367 4 C s
189 19.469201 7 C px 160 19.093270 6 C px
102 18.501312 4 C px 73 18.149688 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285083D-01
MO Center= 5.7D-03, -4.1D-01, 8.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.390678 3 C s 101 15.390669 4 C s
159 -13.248696 6 C s 188 -13.251538 7 C s
132 -10.913175 5 C py 45 -10.704108 2 C py
14 7.761596 1 O s 44 7.758118 2 C px
217 7.761030 8 O s 131 -7.429286 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474593D-01
MO Center= -1.1D-02, 7.2D-01, -1.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.855340 6 C s 188 21.856543 7 C s
72 -17.523932 3 C s 101 -17.523224 4 C s
132 11.517806 5 C py 45 11.372411 2 C py
68 6.245758 3 C s 97 6.246464 4 C s
44 -5.497068 2 C px 73 5.417357 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754565D-01
MO Center= -9.2D-03, 5.6D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.372572 3 C s 97 -8.371763 4 C s
72 -7.628828 3 C s 101 7.624154 4 C s
74 -7.536077 3 C py 103 7.484725 4 C py
159 -7.227305 6 C s 188 7.233762 7 C s
189 6.931756 7 C px 160 6.737478 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812046D-01
MO Center= -1.0D-03, 3.7D-02, -5.4D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.035627 3 C s 101 30.035912 4 C s
43 -15.365804 2 C s 130 -15.367261 5 C s
45 -14.186568 2 C py 132 -14.085396 5 C py
159 -14.108672 6 C s 188 -14.107398 7 C s
102 6.287008 4 C px 73 -6.130574 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888271D-01
MO Center= -3.3D-03, 1.8D-01, -6.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.446395 2 C pz 133 1.446738 5 C pz
75 -0.679511 3 C pz 104 -0.677905 4 C pz
162 -0.604525 6 C pz 191 -0.603308 7 C pz
17 -0.497197 1 O pz 220 -0.497211 8 O pz
55 -0.475990 2 C dxz 142 0.476440 5 C dxz
Vector 86 Occ=0.000000D+00 E= 4.933213D-01
MO Center= -6.4D-03, 3.9D-01, -9.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.571667 2 C s 130 5.570744 5 C s
39 4.503900 2 C s 126 4.503776 5 C s
14 -4.308679 1 O s 217 -4.310459 8 O s
235 3.631935 9 H s 285 3.632470 14 H s
72 2.479035 3 C s 101 2.478784 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049292D-01
MO Center= 7.4D-03, -5.2D-01, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.228755 6 C s 188 -11.230120 7 C s
155 -8.681407 6 C s 184 8.680810 7 C s
43 -8.293442 2 C s 130 8.297936 5 C s
161 -6.459318 6 C py 190 6.314635 7 C py
68 5.434676 3 C s 97 -5.434478 4 C s
center of mass
--------------
x = -0.00062006 y = -0.02507335 z = -0.00837436
moments of inertia (a.u.)
------------------
335.078542674323 -11.695196994184 139.092791476140
-11.695196994184 1217.419502199682 5.796476272314
139.092791476140 5.796476272314 1520.163123984787
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.015621 0.022404 0.022404 -0.060429
1 0 1 0 1.017291 0.443169 0.443169 0.130953
1 0 0 1 -0.013704 0.247457 0.247457 -0.508617
2 2 0 0 -33.306177 -339.569678 -339.569678 645.833178
2 1 1 0 -0.064769 -3.003441 -3.003441 5.942113
2 1 0 1 -0.488530 37.144791 37.144791 -74.778111
2 0 2 0 -29.509556 -111.858533 -111.858533 194.207509
2 0 1 1 -0.115705 1.641054 1.641054 -3.397812
2 0 0 2 -37.463450 -23.082030 -23.082030 8.700610
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.194190 -0.213599 0.594422 -0.000033 -0.000006 -0.000003
2 C -2.619163 -0.052641 0.295203 0.000067 0.000022 0.000006
3 C -1.342693 2.234649 0.115651 -0.000072 -0.000015 0.000035
4 C 1.272427 2.270638 -0.187246 0.000082 -0.000010 0.000017
5 C 2.617763 0.019415 -0.311341 -0.000062 0.000010 0.000030
6 C 1.334570 -2.271579 -0.131178 -0.000033 -0.000011 0.000020
7 C -1.267058 -2.307397 0.170063 0.000038 -0.000025 0.000002
8 O 5.196384 -0.070618 -0.609309 0.000019 -0.000020 -0.000013
9 H -5.908155 1.455296 0.653379 0.000004 -0.000005 -0.000002
10 H -2.373930 4.000304 0.208686 0.000012 0.000003 -0.000027
11 H 2.249293 4.063920 -0.326860 -0.000020 0.000001 -0.000024
12 H 2.395967 -4.013148 -0.230898 0.000015 0.000022 -0.000019
13 H -2.275477 -4.077439 0.310072 -0.000022 0.000022 -0.000016
14 H 5.859248 1.617247 -0.710805 0.000004 0.000013 -0.000006
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.16 | 285.35 |
----------------------------------------
| WALL | 0.17 | 285.96 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -382.82229907 -2.1D-07 0.00003 0.00001 0.00063 0.00228 11733.7
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 1.37446 0.00003
2 Stretch 1 9 0.96107 -0.00001
3 Stretch 2 3 1.38936 -0.00003
4 Stretch 2 7 1.39283 -0.00000
5 Stretch 3 4 1.39324 0.00003
6 Stretch 3 10 1.08315 -0.00000
7 Stretch 4 5 1.38936 -0.00003
8 Stretch 4 11 1.08315 -0.00001
9 Stretch 5 6 1.39282 -0.00001
10 Stretch 5 8 1.37445 0.00003
11 Stretch 6 7 1.38605 -0.00002
12 Stretch 6 12 1.08055 -0.00001
13 Stretch 7 13 1.08055 -0.00001
14 Stretch 8 14 0.96109 0.00001
15 Bend 1 2 3 122.94731 0.00000
16 Bend 1 2 7 117.49563 -0.00001
17 Bend 2 1 9 109.66590 -0.00000
18 Bend 2 3 4 120.17757 -0.00001
19 Bend 2 3 10 120.22787 0.00001
20 Bend 2 7 6 120.26505 -0.00000
21 Bend 2 7 13 119.05328 -0.00001
22 Bend 3 2 7 119.55706 0.00001
23 Bend 3 4 5 120.17714 -0.00001
24 Bend 3 4 11 119.59466 -0.00000
25 Bend 4 3 10 119.59454 -0.00000
26 Bend 4 5 6 119.55684 0.00001
27 Bend 4 5 8 122.94676 -0.00000
28 Bend 5 4 11 120.22818 0.00001
29 Bend 5 6 7 120.26634 0.00000
30 Bend 5 6 12 119.05315 -0.00002
31 Bend 5 8 14 109.66619 -0.00000
32 Bend 6 5 8 117.49639 -0.00001
33 Bend 6 7 13 120.68166 0.00002
34 Bend 7 6 12 120.68050 0.00001
35 Torsion 1 2 3 4 -179.97946 0.00001
36 Torsion 1 2 3 10 -0.02919 -0.00000
37 Torsion 1 2 7 6 179.98331 -0.00001
38 Torsion 1 2 7 13 0.01601 0.00000
39 Torsion 2 3 4 5 -0.00061 -0.00000
40 Torsion 2 3 4 11 179.94864 -0.00001
41 Torsion 2 7 6 5 -0.00409 -0.00000
42 Torsion 2 7 6 12 -179.96459 0.00001
43 Torsion 3 2 1 9 -0.00771 -0.00000
44 Torsion 3 2 7 6 0.00951 0.00000
45 Torsion 3 2 7 13 -179.95779 0.00001
46 Torsion 3 4 5 6 0.00604 0.00000
47 Torsion 3 4 5 8 179.97249 -0.00001
48 Torsion 4 3 2 7 -0.00715 -0.00000
49 Torsion 4 5 6 7 -0.00370 0.00000
50 Torsion 4 5 6 12 179.95743 -0.00001
51 Torsion 4 5 8 14 -0.01847 0.00000
52 Torsion 5 4 3 10 -179.95120 0.00001
53 Torsion 5 6 7 13 179.96266 -0.00001
54 Torsion 6 5 4 11 -179.94288 0.00001
55 Torsion 6 5 8 14 179.94862 -0.00001
56 Torsion 7 2 1 9 -179.98055 0.00000
57 Torsion 7 2 3 10 179.94312 -0.00001
58 Torsion 7 6 5 8 -179.97196 0.00001
59 Torsion 8 5 4 11 0.02356 0.00000
60 Torsion 8 5 6 12 -0.01082 0.00000
61 Torsion 10 3 4 11 -0.00195 -0.00000
62 Torsion 12 6 7 13 0.00217 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42655E-07
Largest S eigenvalue : 5.76487E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 11716.2
Time prior to 1st pass: 11716.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222989816 -7.28D+02 2.00D-05 1.23D-06 11811.5
d= 0,ls=0.0,diis 2 -382.8222991836 -2.02D-07 1.01D-06 1.40D-08 11906.7
Total DFT energy = -382.822299183642
One electron energy = -1203.235415070624
Coulomb energy = 527.562316714358
Exchange-Corr. energy = -52.049289877724
Nuclear repulsion energy = 344.900089050348
Numeric. integr. density = 58.000003984257
Total iterative time = 190.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017922D+01
MO Center= 7.1D-04, -1.2D+00, 1.2D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.404618 7 C s 146 0.394671 6 C s
176 -0.324037 7 C s 147 0.316067 6 C s
Vector 9 Occ=2.000000D+00 E=-1.065664D+00
MO Center= 1.9D-02, 7.2D-02, -8.0D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.360426 8 O s 6 0.357532 1 O s
213 0.241239 8 O s 10 0.239194 1 O s
Vector 10 Occ=2.000000D+00 E=-1.064623D+00
MO Center= -2.2D-02, 7.2D-02, -3.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.361710 1 O s 209 -0.358823 8 O s
10 0.255785 1 O s 213 -0.253852 8 O s
Vector 11 Occ=2.000000D+00 E=-8.594898D-01
MO Center= -8.8D-04, 2.8D-02, -5.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209795 3 C s 93 0.209807 4 C s
151 0.205318 6 C s 180 0.205305 7 C s
35 0.185777 2 C s 122 0.185803 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620719D-01
MO Center= -9.5D-04, 3.1D-02, -5.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251038 3 C s 93 0.251041 4 C s
151 -0.249849 6 C s 180 -0.249823 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427737D-01
MO Center= -3.6D-04, -1.5D-02, -4.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280879 2 C s 122 -0.280878 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400960D-01
MO Center= -4.6D-03, 2.7D-01, -8.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217259 3 C s 93 -0.217252 4 C s
151 0.167450 6 C s 180 -0.167482 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256831D-01
MO Center= 1.7D-03, -1.5D-01, -2.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208911 2 C s 122 0.208905 5 C s
7 0.151509 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606591D-01
MO Center= -4.6D-03, 2.8D-01, -8.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166340 6 C s 188 0.166335 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429413D-01
MO Center= 3.7D-03, -2.9D-01, -1.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187666 1 O px 210 0.184421 8 O px
151 0.174801 6 C s 180 -0.174804 7 C s
43 -0.164055 2 C s 130 0.164066 5 C s
102 -0.152290 4 C px 73 -0.151482 3 C px
Vector 18 Occ=2.000000D+00 E=-5.022887D-01
MO Center= -4.0D-03, 2.3D-01, -7.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176241 3 C px 94 -0.176950 4 C px
72 0.157748 3 C s 101 0.157756 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584801D-01
MO Center= -7.9D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164535 2 C s 122 -0.164529 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367856D-01
MO Center= -4.5D-03, 2.7D-01, -8.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150624 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249276D-01
MO Center= -3.2D-05, -4.2D-03, -4.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179269 1 O pz 212 0.179336 8 O pz
38 0.159369 2 C pz 125 0.159398 5 C pz
13 0.153666 1 O pz 216 0.153725 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.176664D-01
MO Center= 1.4D-02, -9.7D-01, 7.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253659 6 C px 181 -0.253233 7 C px
148 0.179713 6 C px 177 -0.179467 7 C px
Vector 23 Occ=2.000000D+00 E=-4.141895D-01
MO Center= 5.2D-03, -3.7D-01, -2.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191731 1 O py 211 -0.187924 8 O py
10 -0.168092 1 O s 213 0.168100 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979805D-01
MO Center= -5.6D-04, -2.9D-02, -4.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248422 1 O pz 212 -0.248371 8 O pz
13 0.218098 1 O pz 216 -0.218056 8 O pz
5 0.169945 1 O pz 208 -0.169910 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737291D-01
MO Center= -3.8D-03, 2.2D-01, -7.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271824 6 C s 188 0.271835 7 C s
8 0.194702 1 O py 72 -0.193544 3 C s
101 -0.193558 4 C s 211 0.190854 8 O py
94 -0.166459 4 C px 65 0.165479 3 C px
45 0.157306 2 C py 132 0.157358 5 C py
Vector 26 Occ=2.000000D+00 E=-3.509353D-01
MO Center= 8.5D-04, -1.1D-01, -3.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170717 2 C py 124 -0.170105 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193799D-01
MO Center= -1.1D-03, 4.0D-02, -5.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235665 1 O pz 212 0.235670 8 O pz
13 0.214730 1 O pz 216 0.214735 8 O pz
5 0.161429 1 O pz 208 0.161433 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660040D-01
MO Center= 8.2D-04, -8.8D-02, -3.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207414 6 C pz 183 -0.207412 7 C pz
67 0.193899 3 C pz 96 0.193895 4 C pz
158 -0.169701 6 C pz 187 -0.169703 7 C pz
71 0.161821 3 C pz 100 0.161810 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152704D-01
MO Center= -9.0D-04, 2.0D-02, -4.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194848 2 C pz 125 0.194843 5 C pz
9 0.185884 1 O pz 212 -0.185872 8 O pz
13 0.182674 1 O pz 42 -0.182274 2 C pz
129 0.182265 5 C pz 216 -0.182664 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.447404D-02
MO Center= -1.1D-03, 3.4D-02, -4.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.548840 3 C pz 104 -0.548674 4 C pz
162 0.382422 6 C pz 191 -0.382564 7 C pz
71 0.301759 3 C pz 100 -0.301727 4 C pz
158 0.293713 6 C pz 187 -0.293722 7 C pz
154 0.203188 6 C pz 183 -0.203196 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570318D-02
MO Center= -3.4D-02, 2.2D+00, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.632534 2 C s 130 3.632512 5 C s
246 -1.725029 10 H s 256 -1.725046 11 H s
103 1.246475 4 C py 74 1.235421 3 C py
72 -0.889535 3 C s 101 -0.889548 4 C s
131 -0.678529 5 C px 44 0.669421 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002429D-02
MO Center= -2.4D-02, 1.5D+00, -2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.921786 2 C s 130 -1.922036 5 C s
159 -1.428840 6 C s 188 1.429029 7 C s
246 -1.327649 10 H s 256 1.327729 11 H s
74 1.067603 3 C py 103 -1.068651 4 C py
236 -1.017371 9 H s 286 1.017363 14 H s
Vector 33 Occ=0.000000D+00 E= 5.521560D-03
MO Center= -1.1D-03, 3.9D-02, -5.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.581659 2 C pz 133 0.580889 5 C pz
42 0.438736 2 C pz 129 0.438716 5 C pz
75 -0.366220 3 C pz 104 -0.365827 4 C pz
162 -0.317402 6 C pz 191 -0.317371 7 C pz
38 0.260845 2 C pz 125 0.260860 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.202961D-02
MO Center= 4.2D-02, -2.8D+00, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.879523 2 C s 130 3.879581 5 C s
266 -3.162789 12 H s 276 -3.162612 13 H s
72 -2.885883 3 C s 101 -2.885883 4 C s
190 -1.935983 7 C py 161 -1.887917 6 C py
160 1.779269 6 C px 189 -1.721249 7 C px
Vector 35 Occ=0.000000D+00 E= 1.669616D-02
MO Center= -3.1D-02, 2.0D+00, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.144846 6 C s 188 5.144564 7 C s
72 -4.160534 3 C s 101 -4.160735 4 C s
43 -2.950601 2 C s 130 -2.950502 5 C s
132 2.953979 5 C py 45 2.899129 2 C py
246 2.669870 10 H s 256 2.669887 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796107D-02
MO Center= 1.7D-02, -1.2D+00, 9.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.636678 6 C px 189 5.549845 7 C px
266 -5.370717 12 H s 276 5.370949 13 H s
246 -4.781405 10 H s 256 4.781250 11 H s
45 -4.240630 2 C py 132 4.256190 5 C py
73 -3.814677 3 C px 102 -3.721222 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217227D-02
MO Center= -2.6D-03, 1.3D-01, -7.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.549421 2 C s 130 15.548608 5 C s
159 -14.044017 6 C s 188 -14.043509 7 C s
44 6.845464 2 C px 131 -6.726698 5 C px
132 -4.004051 5 C py 45 -3.817456 2 C py
161 -3.425526 6 C py 190 -3.421747 7 C py
Vector 38 Occ=0.000000D+00 E= 5.826292D-02
MO Center= -1.0D-02, 6.4D-01, -1.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.826160 10 H s 256 -5.826374 11 H s
72 -4.779059 3 C s 101 4.778855 4 C s
74 -4.466954 3 C py 103 4.421936 4 C py
266 -3.426269 12 H s 276 3.426343 13 H s
43 -3.165907 2 C s 130 3.168254 5 C s
Vector 39 Occ=0.000000D+00 E= 6.522295D-02
MO Center= -1.0D-02, 6.6D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.401286 3 C pz 104 0.400698 4 C pz
71 -0.240693 3 C pz 100 -0.240750 4 C pz
133 0.228556 5 C pz 46 0.227241 2 C pz
Vector 40 Occ=0.000000D+00 E= 8.452579D-02
MO Center= -1.8D-02, 1.1D+00, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.890780 3 C s 101 -6.889901 4 C s
43 6.731787 2 C s 130 6.732318 5 C s
45 5.095626 2 C py 159 5.116101 6 C s
188 5.116362 7 C s 132 5.045189 5 C py
103 2.911658 4 C py 74 2.871601 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477614D-02
MO Center= -6.4D-03, 3.9D-01, -8.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.475948 3 C pz 104 -1.473114 4 C pz
162 -0.752610 6 C pz 191 0.750468 7 C pz
42 -0.332951 2 C pz 129 0.332846 5 C pz
102 -0.188489 4 C px 73 0.169413 3 C px
Vector 42 Occ=0.000000D+00 E= 8.704935D-02
MO Center= 8.6D-03, -6.0D-01, 3.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.706468 3 C pz 104 0.706451 4 C pz
162 -0.687048 6 C pz 191 -0.687788 7 C pz
158 0.235451 6 C pz 187 0.235395 7 C pz
46 -0.212840 2 C pz 133 -0.212898 5 C pz
71 -0.162173 3 C pz 100 -0.162246 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030598D-02
MO Center= -2.0D-02, 1.3D+00, -2.1D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.291050 6 C s 188 -8.292203 7 C s
73 7.174117 3 C px 102 7.203133 4 C px
189 -6.686108 7 C px 160 -6.539295 6 C px
72 6.490746 3 C s 101 -6.491060 4 C s
161 -4.939025 6 C py 190 4.756633 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048100D-01
MO Center= 1.5D-02, -1.0D+00, 7.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.737058 2 C s 130 19.737610 5 C s
72 -11.757419 3 C s 101 -11.757631 4 C s
159 -7.276935 6 C s 188 -7.277529 7 C s
131 -6.719414 5 C px 44 6.673320 2 C px
190 -5.127535 7 C py 161 -5.088773 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105885D-01
MO Center= -3.5D-02, 2.3D+00, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.142152 2 C s 130 26.142601 5 C s
159 -19.749156 6 C s 188 -19.748825 7 C s
44 7.871099 2 C px 131 -7.644874 5 C px
132 -7.558335 5 C py 45 -7.345539 2 C py
246 -6.673955 10 H s 256 -6.674290 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153352D-01
MO Center= -7.0D-03, 4.3D-01, -1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.167862 3 C px 102 18.254278 4 C px
72 17.530649 3 C s 101 -17.529346 4 C s
43 11.762731 2 C s 130 -11.766455 5 C s
132 -9.841989 5 C py 45 9.780259 2 C py
189 -7.625897 7 C px 160 -7.587449 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214717D-01
MO Center= 3.6D-02, -2.4D+00, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.002722 6 C s 188 7.003551 7 C s
266 -5.692704 12 H s 276 -5.691701 13 H s
160 5.205223 6 C px 189 -5.110523 7 C px
43 -4.807581 2 C s 130 -4.806319 5 C s
103 -3.286191 4 C py 74 -3.260843 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302479D-01
MO Center= 5.4D-04, -7.2D-02, -3.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.221274 2 C pz 133 3.220579 5 C pz
162 -1.564154 6 C pz 191 -1.564535 7 C pz
75 -1.533550 3 C pz 104 -1.533791 4 C pz
131 0.376389 5 C px 44 0.368947 2 C px
42 -0.326659 2 C pz 129 -0.326626 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360318D-01
MO Center= 2.2D-03, -1.8D-01, -2.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.840643 3 C pz 104 -2.836511 4 C pz
162 1.896931 6 C pz 191 -1.901712 7 C pz
46 -0.766319 2 C pz 133 0.765938 5 C pz
71 -0.385793 3 C pz 100 0.385766 4 C pz
102 -0.347312 4 C px 158 -0.326871 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.374459D-01
MO Center= 1.1D-03, -1.0D-01, -3.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.356252 5 C py 45 2.323128 2 C py
43 -1.956893 2 C s 130 -1.956305 5 C s
72 1.811169 3 C s 101 1.813335 4 C s
73 1.682545 3 C px 102 -1.636994 4 C px
103 -1.604370 4 C py 74 -1.558157 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393916D-01
MO Center= -1.3D-02, 8.1D-01, -1.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.650495 3 C s 101 25.653070 4 C s
43 -21.407197 2 C s 130 -21.407823 5 C s
45 -10.839604 2 C py 132 -10.869227 5 C py
159 -8.493057 6 C s 188 -8.489992 7 C s
102 7.304529 4 C px 73 -7.191122 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413842D-01
MO Center= -4.9D-03, 2.8D-01, -8.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.500054 6 C px 189 -14.352380 7 C px
45 13.364018 2 C py 132 -13.355516 5 C py
73 11.577713 3 C px 102 11.316809 4 C px
159 11.103364 6 C s 188 -11.104151 7 C s
246 8.901731 10 H s 256 -8.901448 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461985D-01
MO Center= 2.2D-04, -5.3D-02, -4.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.198069 2 C pz 133 -5.198108 5 C pz
162 4.389284 6 C pz 191 -4.385320 7 C pz
75 -4.214610 3 C pz 104 4.208810 4 C pz
44 0.600851 2 C px 131 -0.601465 5 C px
189 -0.524944 7 C px 102 0.510206 4 C px
Vector 54 Occ=0.000000D+00 E= 1.550093D-01
MO Center= 2.5D-02, -1.7D+00, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.327013 3 C s 101 -17.327909 4 C s
160 -15.954226 6 C px 189 -15.891830 7 C px
102 15.477477 4 C px 73 15.237219 3 C px
159 11.870231 6 C s 188 -11.870180 7 C s
132 -10.948240 5 C py 45 10.875058 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603740D-01
MO Center= -6.7D-03, 4.0D-01, -1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.225512 2 C s 130 -24.222759 5 C s
159 -17.557561 6 C s 188 17.555007 7 C s
189 11.113677 7 C px 160 10.843242 6 C px
72 9.286415 3 C s 101 -9.285566 4 C s
161 9.046360 6 C py 190 -8.745115 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774307D-01
MO Center= 6.2D-03, -4.4D-01, 3.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.207711 3 C s 101 36.206745 4 C s
159 -30.929639 6 C s 188 -30.928230 7 C s
45 -21.133119 2 C py 132 -20.930464 5 C py
189 12.292151 7 C px 160 -12.169847 6 C px
74 -8.392566 3 C py 103 -8.226047 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899689D-01
MO Center= 2.7D-03, -2.2D-01, -2.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.898836 6 C pz 191 -4.898678 7 C pz
75 -4.576426 3 C pz 104 4.575110 4 C pz
46 4.463598 2 C pz 133 -4.463364 5 C pz
158 -0.607693 6 C pz 187 0.607867 7 C pz
160 0.563334 6 C px 189 -0.564653 7 C px
Vector 58 Occ=0.000000D+00 E= 1.945433D-01
MO Center= -1.3D-02, 8.1D-01, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.517171 3 C s 101 48.532274 4 C s
159 -41.419567 6 C s 188 -41.425939 7 C s
132 -29.548128 5 C py 45 -29.368159 2 C py
102 15.976373 4 C px 73 -15.843175 3 C px
161 -8.933445 6 C py 190 -8.767735 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958726D-01
MO Center= 3.8D-03, -2.8D-01, -1.3D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.825019 2 C s 130 -52.831071 5 C s
72 31.945704 3 C s 101 -31.924559 4 C s
102 30.953632 4 C px 73 30.602017 3 C px
159 -19.875859 6 C s 188 19.862125 7 C s
189 15.081182 7 C px 160 14.705017 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083091D-01
MO Center= -1.0D-03, 5.2D-02, -4.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.233262 2 C s 130 69.234365 5 C s
159 -32.678916 6 C s 188 -32.683797 7 C s
72 -31.418326 3 C s 101 -31.422040 4 C s
44 18.616566 2 C px 131 -18.600449 5 C px
103 11.404315 4 C py 74 11.320843 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126677D-01
MO Center= 8.7D-03, -6.1D-01, 2.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.807535 6 C s 188 -43.793506 7 C s
189 -37.543507 7 C px 160 -37.184410 6 C px
45 27.044468 2 C py 132 -27.122361 5 C py
43 -23.898086 2 C s 130 23.877061 5 C s
72 21.997362 3 C s 101 -21.991618 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227172D-01
MO Center= -8.5D-03, 5.1D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.124156 3 C s 101 -25.123528 4 C s
189 -22.653384 7 C px 160 -22.441069 6 C px
159 21.039032 6 C s 188 -21.043768 7 C s
102 18.136630 4 C px 73 17.819146 3 C px
45 16.430857 2 C py 132 -16.226151 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266666D-01
MO Center= 1.0D-03, -6.9D-02, -2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.453154 5 C pz 46 2.434491 2 C pz
17 -1.579774 1 O pz 220 -1.580636 8 O pz
104 -0.869364 4 C pz 191 -0.868003 7 C pz
75 -0.861202 3 C pz 162 -0.861401 6 C pz
13 0.412940 1 O pz 216 0.412947 8 O pz
Vector 64 Occ=0.000000D+00 E= 2.316923D-01
MO Center= -1.8D-03, 5.1D-02, -9.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.502583 6 C s 188 63.506772 7 C s
43 -48.823849 2 C s 130 -48.824663 5 C s
132 24.681943 5 C py 45 24.314225 2 C py
44 -13.637823 2 C px 131 12.896177 5 C px
161 12.373919 6 C py 190 12.135242 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559663D-01
MO Center= -1.4D-02, 9.3D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.953117 3 C s 101 -43.956696 4 C s
102 37.380812 4 C px 73 36.869728 3 C px
189 -23.263442 7 C px 159 23.015029 6 C s
188 -23.009117 7 C s 160 -22.883639 6 C px
45 21.811096 2 C py 132 -21.676543 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631231D-01
MO Center= 2.0D-03, -1.6D-01, -3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.182491 6 C s 188 29.191007 7 C s
43 -16.835405 2 C s 72 -16.794920 3 C s
101 -16.790277 4 C s 130 -16.839565 5 C s
45 15.310723 2 C py 132 15.374910 5 C py
189 -7.248158 7 C px 160 7.059735 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741079D-01
MO Center= 8.0D-03, -5.6D-01, 2.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.102692 3 C s 101 11.102613 4 C s
159 -10.580058 6 C s 188 -10.579268 7 C s
160 -8.793883 6 C px 189 8.656653 7 C px
73 -7.034740 3 C px 102 6.941491 4 C px
45 -6.848634 2 C py 132 -6.806613 5 C py
Vector 68 Occ=0.000000D+00 E= 2.840981D-01
MO Center= -2.0D-02, 1.3D+00, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 35.495798 3 C px 102 35.619993 4 C px
72 31.866614 3 C s 101 -31.867148 4 C s
43 20.842606 2 C s 130 -20.840109 5 C s
45 19.883757 2 C py 132 -19.966489 5 C py
159 12.663682 6 C s 188 -12.665654 7 C s
Vector 69 Occ=0.000000D+00 E= 2.853786D-01
MO Center= 2.8D-04, -5.4D-02, -3.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.114518 2 C pz 133 -5.116679 5 C pz
104 3.045601 4 C pz 75 -3.027799 3 C pz
162 3.031336 6 C pz 191 -3.031960 7 C pz
17 -2.037125 1 O pz 220 2.038544 8 O pz
44 0.605456 2 C px 131 -0.587368 5 C px
Vector 70 Occ=0.000000D+00 E= 2.972803D-01
MO Center= 6.3D-03, -5.5D-01, 2.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.607143 3 C s 101 41.566006 4 C s
159 -33.090546 6 C s 188 -33.002550 7 C s
45 -25.458999 2 C py 132 -25.333131 5 C py
130 -12.466115 5 C s 43 -12.344509 2 C s
189 11.091680 7 C px 160 -10.970824 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981537D-01
MO Center= -7.3D-03, 5.5D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.533338 2 C s 130 -41.496691 5 C s
159 -29.979477 6 C s 188 30.075449 7 C s
189 22.815186 7 C px 160 22.374589 6 C px
74 19.055995 3 C py 103 -18.804020 4 C py
161 15.926964 6 C py 190 -15.300265 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071437D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.157109 6 C px 189 -40.168859 7 C px
72 37.046586 3 C s 101 -37.049608 4 C s
73 35.327800 3 C px 102 35.480319 4 C px
159 35.266453 6 C s 188 -35.262925 7 C s
45 32.251510 2 C py 132 -32.238252 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293434D-01
MO Center= -2.9D-03, 1.7D-01, -6.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.258900 6 C s 188 22.255433 7 C s
43 -16.212023 2 C s 130 -16.206460 5 C s
132 12.887212 5 C py 45 12.658137 2 C py
72 -9.501371 3 C s 101 -9.499187 4 C s
44 -8.493747 2 C px 73 8.181066 3 C px
Vector 74 Occ=0.000000D+00 E= 3.453074D-01
MO Center= 1.6D-02, -1.1D+00, 8.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.004083 2 C s 130 -22.013033 5 C s
159 -21.351002 6 C s 188 21.359814 7 C s
189 16.931372 7 C px 160 16.518830 6 C px
161 13.845378 6 C py 190 -13.383685 7 C py
103 7.994322 4 C py 74 -7.953772 3 C py
Vector 75 Occ=0.000000D+00 E= 3.548039D-01
MO Center= 4.4D-03, -3.1D-01, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.024004 6 C s 188 23.085394 7 C s
160 22.459724 6 C px 189 22.457889 7 C px
130 -22.146371 5 C s 43 22.020084 2 C s
132 11.172767 5 C py 45 -11.050069 2 C py
266 -6.147732 12 H s 276 6.153828 13 H s
Vector 76 Occ=0.000000D+00 E= 3.549946D-01
MO Center= -6.0D-03, 3.7D-01, -8.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.358932 2 C s 130 66.315596 5 C s
159 -32.318603 6 C s 188 -32.271311 7 C s
72 -21.890273 3 C s 101 -21.883298 4 C s
44 13.789052 2 C px 131 -13.688559 5 C px
161 -9.858148 6 C py 190 -9.863464 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592520D-01
MO Center= -2.5D-04, 4.0D-02, -5.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.218188 3 C px 102 12.167896 4 C px
72 11.780373 3 C s 101 -11.782867 4 C s
43 10.337138 2 C s 130 -10.319574 5 C s
14 -9.850834 1 O s 217 9.853157 8 O s
132 -8.641608 5 C py 45 8.527676 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637176D-01
MO Center= -2.9D-03, 5.7D-02, -5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.812201 1 O s 217 5.803930 8 O s
72 5.074636 3 C s 101 5.084908 4 C s
44 4.786260 2 C px 131 -4.712826 5 C px
73 -4.287491 3 C px 102 4.254904 4 C px
43 -3.428288 2 C s 130 -3.421619 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918597D-01
MO Center= 1.2D-02, -8.3D-01, 5.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.186416 6 C s 188 31.187323 7 C s
72 -18.134926 3 C s 101 -18.134185 4 C s
43 -17.089491 2 C s 130 -17.089917 5 C s
132 16.910600 5 C py 45 16.751169 2 C py
161 10.489937 6 C py 190 10.486258 7 C py
Vector 80 Occ=0.000000D+00 E= 4.219518D-01
MO Center= 8.4D-05, -3.0D-02, -4.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.809167 2 C s 130 -44.810915 5 C s
159 -23.133979 6 C s 188 23.133514 7 C s
72 21.066037 3 C s 101 -21.064429 4 C s
189 19.464842 7 C px 160 19.088703 6 C px
102 18.506939 4 C px 73 18.154861 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285109D-01
MO Center= 5.5D-03, -4.1D-01, 3.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.387879 3 C s 101 15.391946 4 C s
159 -13.253730 6 C s 188 -13.257517 7 C s
132 -10.914042 5 C py 45 -10.705715 2 C py
14 7.762067 1 O s 44 7.759648 2 C px
217 7.760866 8 O s 131 -7.430639 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474587D-01
MO Center= -1.1D-02, 7.2D-01, -1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.856609 6 C s 188 21.855275 7 C s
72 -17.520823 3 C s 101 -17.520789 4 C s
132 11.517147 5 C py 45 11.370791 2 C py
68 6.245063 3 C s 97 6.245878 4 C s
44 -5.496466 2 C px 73 5.415963 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754569D-01
MO Center= -9.1D-03, 5.6D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.372589 3 C s 97 -8.371697 4 C s
72 -7.625803 3 C s 101 7.627378 4 C s
74 -7.536620 3 C py 103 7.484285 4 C py
159 -7.234431 6 C s 188 7.235521 7 C s
189 6.934261 7 C px 160 6.738832 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812047D-01
MO Center= -1.1D-03, 3.7D-02, -5.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.039819 3 C s 101 30.039759 4 C s
43 -15.367283 2 C s 130 -15.367580 5 C s
45 -14.189925 2 C py 132 -14.088063 5 C py
159 -14.112954 6 C s 188 -14.112240 7 C s
102 6.288398 4 C px 73 -6.133305 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888250D-01
MO Center= -3.3D-03, 1.8D-01, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.447278 2 C pz 133 1.446035 5 C pz
75 -0.677935 3 C pz 104 -0.678733 4 C pz
162 -0.603544 6 C pz 191 -0.604617 7 C pz
17 -0.497323 1 O pz 220 -0.497225 8 O pz
55 -0.475844 2 C dxz 142 0.476562 5 C dxz
Vector 86 Occ=0.000000D+00 E= 4.933252D-01
MO Center= -6.5D-03, 3.9D-01, -9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.571460 2 C s 130 5.572871 5 C s
39 4.504069 2 C s 126 4.504219 5 C s
14 -4.310686 1 O s 217 -4.308574 8 O s
235 3.632525 9 H s 285 3.631610 14 H s
72 2.481754 3 C s 101 2.480317 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049292D-01
MO Center= 7.3D-03, -5.2D-01, 1.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.233387 6 C s 188 -11.236358 7 C s
155 -8.679803 6 C s 184 8.681262 7 C s
43 -8.299622 2 C s 130 8.298070 5 C s
161 -6.459823 6 C py 190 6.316514 7 C py
68 5.433681 3 C s 97 -5.434045 4 C s
center of mass
--------------
x = -0.00065426 y = -0.02506937 z = -0.00868156
moments of inertia (a.u.)
------------------
335.074056577111 -11.692409979135 139.105109828125
-11.692409979135 1217.427817478018 5.807640899077
139.105109828125 5.807640899077 1520.160796700053
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.015649 0.023244 0.023244 -0.062138
1 0 1 0 1.017037 0.442930 0.442930 0.131178
1 0 0 1 -0.012694 0.255643 0.255643 -0.523980
2 2 0 0 -33.306510 -339.570402 -339.570402 645.834293
2 1 1 0 -0.064721 -3.002585 -3.002585 5.940449
2 1 0 1 -0.487886 37.147859 37.147859 -74.783605
2 0 2 0 -29.509107 -111.857005 -111.857005 194.204904
2 0 1 1 -0.114316 1.644077 1.644077 -3.402471
2 0 0 2 -37.463588 -23.082927 -23.082927 8.702266
Line search:
step= 1.00 grad=-1.2D-07 hess= 1.0D-08 energy= -382.822299 mode=accept
new step= 1.00 predicted energy= -382.822299
--------
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 O 8.0000 -2.74865429 -0.11299575 0.31459353
2 C 6.0000 -1.38605478 -0.02788493 0.15592651
3 C 6.0000 -0.71055022 1.18249309 0.06089403
4 C 6.0000 0.67328540 1.20154245 -0.09940673
5 C 6.0000 1.38523620 0.01025320 -0.16512042
6 C 6.0000 0.70620167 -1.20205648 -0.06964958
7 C 6.0000 -0.67050899 -1.22100127 0.08982746
8 O 8.0000 2.74982352 -0.03733355 -0.32243363
9 H 1.0000 -3.12642694 0.77017854 0.34612657
10 H 1.0000 -1.25617944 2.11687099 0.11057432
11 H 1.0000 1.19024612 2.15054337 -0.17282393
12 H 1.0000 1.26777810 -2.12372710 -0.12196686
13 H 1.0000 -1.20393972 -2.15773516 0.16435198
14 H 1.0000 3.10063027 0.85584363 -0.37564740
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.9000890503
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0621380798 0.1311776220 -0.5239802915
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42655E-07
Largest S eigenvalue : 5.76487E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 11909.6
Time prior to 1st pass: 11909.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222991837 -7.28D+02 9.28D-07 2.45D-08 12004.9
d= 0,ls=0.0,diis 2 -382.8222991735 1.02D-08 6.26D-07 9.71D-08 12100.1
Total DFT energy = -382.822299173539
One electron energy = -1203.235465750718
Coulomb energy = 527.562377109880
Exchange-Corr. energy = -52.049299583049
Nuclear repulsion energy = 344.900089050348
Numeric. integr. density = 58.000003984315
Total iterative time = 190.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017923D+01
MO Center= 1.7D-02, -1.2D+00, 1.0D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.399541 6 C s 175 -0.399810 7 C s
147 0.319969 6 C s 176 -0.320184 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065664D+00
MO Center= 5.9D-03, 7.2D-02, -6.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358448 1 O s 209 0.359516 8 O s
10 0.239842 1 O s 213 0.240596 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064622D+00
MO Center= -9.2D-03, 7.2D-02, -4.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360801 1 O s 209 -0.359738 8 O s
10 0.255177 1 O s 213 -0.254465 8 O s
Vector 11 Occ=2.000000D+00 E=-8.594882D-01
MO Center= -9.7D-04, 2.8D-02, -5.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209780 3 C s 93 0.209780 4 C s
151 0.205333 6 C s 180 0.205333 7 C s
35 0.185788 2 C s 122 0.185792 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620711D-01
MO Center= -1.0D-03, 3.1D-02, -5.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251052 3 C s 93 0.251050 4 C s
151 -0.249827 6 C s 180 -0.249824 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427725D-01
MO Center= -3.2D-04, -1.5D-02, -4.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280876 2 C s 122 -0.280878 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400931D-01
MO Center= -4.6D-03, 2.7D-01, -8.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217255 3 C s 93 -0.217261 4 C s
151 0.167460 6 C s 180 -0.167470 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256845D-01
MO Center= 1.8D-03, -1.5D-01, -2.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208908 2 C s 122 0.208906 5 C s
7 0.151508 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606569D-01
MO Center= -4.8D-03, 2.8D-01, -8.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166336 6 C s 188 0.166331 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429432D-01
MO Center= 3.8D-03, -2.9D-01, -1.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187661 1 O px 210 0.184425 8 O px
151 0.174802 6 C s 180 -0.174800 7 C s
43 -0.164058 2 C s 130 0.164066 5 C s
102 -0.152294 4 C px 73 -0.151479 3 C px
Vector 18 Occ=2.000000D+00 E=-5.022856D-01
MO Center= -4.0D-03, 2.3D-01, -7.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176231 3 C px 94 -0.176941 4 C px
72 0.157752 3 C s 101 0.157761 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584776D-01
MO Center= -7.8D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164532 2 C s 122 -0.164533 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367837D-01
MO Center= -4.6D-03, 2.7D-01, -8.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150630 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249268D-01
MO Center= -5.0D-04, -4.2D-03, -4.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179299 1 O pz 212 0.179310 8 O pz
38 0.159390 2 C pz 125 0.159375 5 C pz
13 0.153692 1 O pz 216 0.153702 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.176733D-01
MO Center= 1.4D-02, -9.7D-01, 7.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253654 6 C px 181 -0.253227 7 C px
148 0.179710 6 C px 177 -0.179463 7 C px
Vector 23 Occ=2.000000D+00 E=-4.141908D-01
MO Center= 5.1D-03, -3.7D-01, -2.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191736 1 O py 211 -0.187920 8 O py
10 -0.168098 1 O s 213 0.168096 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979802D-01
MO Center= -8.0D-05, -2.9D-02, -4.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248399 1 O pz 212 -0.248396 8 O pz
13 0.218078 1 O pz 216 -0.218077 8 O pz
5 0.169929 1 O pz 208 -0.169927 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737261D-01
MO Center= -3.9D-03, 2.2D-01, -7.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271827 6 C s 188 0.271829 7 C s
8 0.194701 1 O py 72 -0.193544 3 C s
101 -0.193551 4 C s 211 0.190845 8 O py
94 -0.166467 4 C px 65 0.165488 3 C px
45 0.157304 2 C py 132 0.157356 5 C py
Vector 26 Occ=2.000000D+00 E=-3.509349D-01
MO Center= 1.1D-03, -1.1D-01, -3.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170705 2 C py 124 -0.170118 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193791D-01
MO Center= -1.2D-03, 4.0D-02, -5.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235669 1 O pz 212 0.235665 8 O pz
13 0.214734 1 O pz 216 0.214730 8 O pz
5 0.161431 1 O pz 208 0.161429 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660040D-01
MO Center= 8.0D-04, -8.8D-02, -3.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207398 6 C pz 183 -0.207404 7 C pz
67 0.193915 3 C pz 96 0.193906 4 C pz
158 -0.169687 6 C pz 187 -0.169698 7 C pz
71 0.161834 3 C pz 100 0.161818 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152692D-01
MO Center= -8.6D-04, 2.0D-02, -4.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194849 2 C pz 125 0.194843 5 C pz
9 0.185881 1 O pz 212 -0.185873 8 O pz
13 0.182672 1 O pz 42 -0.182275 2 C pz
129 0.182265 5 C pz 216 -0.182665 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.447342D-02
MO Center= -1.0D-03, 3.4D-02, -4.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.548815 3 C pz 104 -0.548656 4 C pz
162 0.382449 6 C pz 191 -0.382585 7 C pz
71 0.301748 3 C pz 100 -0.301720 4 C pz
158 0.293726 6 C pz 187 -0.293729 7 C pz
154 0.203195 6 C pz 183 -0.203199 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570160D-02
MO Center= -3.4D-02, 2.2D+00, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.632856 2 C s 130 3.632423 5 C s
246 -1.725152 10 H s 256 -1.724870 11 H s
103 1.246363 4 C py 74 1.235554 3 C py
72 -0.889546 3 C s 101 -0.889750 4 C s
131 -0.678622 5 C px 44 0.669384 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002318D-02
MO Center= -2.3D-02, 1.5D+00, -2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.921317 2 C s 130 -1.922426 5 C s
159 -1.428764 6 C s 188 1.429153 7 C s
246 -1.327380 10 H s 256 1.327918 11 H s
74 1.067403 3 C py 103 -1.068757 4 C py
236 -1.017341 9 H s 286 1.017440 14 H s
Vector 33 Occ=0.000000D+00 E= 5.522495D-03
MO Center= -1.1D-03, 3.9D-02, -5.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.581684 2 C pz 133 0.580877 5 C pz
42 0.438748 2 C pz 129 0.438706 5 C pz
75 -0.366257 3 C pz 104 -0.365795 4 C pz
162 -0.317377 6 C pz 191 -0.317405 7 C pz
38 0.260850 2 C pz 125 0.260854 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.202775D-02
MO Center= 4.2D-02, -2.8D+00, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.879483 2 C s 130 3.879629 5 C s
266 -3.162696 12 H s 276 -3.162739 13 H s
72 -2.884989 3 C s 101 -2.885057 4 C s
190 -1.936100 7 C py 161 -1.887944 6 C py
160 1.779057 6 C px 189 -1.721255 7 C px
Vector 35 Occ=0.000000D+00 E= 1.669733D-02
MO Center= -3.1D-02, 2.0D+00, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.145112 6 C s 188 5.144740 7 C s
72 -4.161139 3 C s 101 -4.161311 4 C s
43 -2.950006 2 C s 130 -2.949820 5 C s
132 2.954119 5 C py 45 2.899331 2 C py
246 2.670211 10 H s 256 2.670040 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796052D-02
MO Center= 1.7D-02, -1.2D+00, 9.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.636846 6 C px 189 5.549885 7 C px
266 -5.370943 12 H s 276 5.371002 13 H s
246 -4.781029 10 H s 256 4.781052 11 H s
45 -4.240618 2 C py 132 4.256321 5 C py
73 -3.814697 3 C px 102 -3.721400 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217275D-02
MO Center= -2.7D-03, 1.3D-01, -7.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.549558 2 C s 130 15.549238 5 C s
159 -14.044181 6 C s 188 -14.043727 7 C s
44 6.845616 2 C px 131 -6.726795 5 C px
132 -4.003902 5 C py 45 -3.817568 2 C py
161 -3.425797 6 C py 190 -3.421785 7 C py
Vector 38 Occ=0.000000D+00 E= 5.826317D-02
MO Center= -1.0D-02, 6.4D-01, -1.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.826567 10 H s 256 -5.826718 11 H s
72 -4.778818 3 C s 101 4.778951 4 C s
74 -4.467356 3 C py 103 4.422156 4 C py
266 -3.425918 12 H s 276 3.425904 13 H s
43 -3.166710 2 C s 130 3.167871 5 C s
Vector 39 Occ=0.000000D+00 E= 6.522415D-02
MO Center= -1.0D-02, 6.6D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.401247 3 C pz 104 0.400612 4 C pz
71 -0.240691 3 C pz 100 -0.240735 4 C pz
133 0.228575 5 C pz 46 0.227282 2 C pz
Vector 40 Occ=0.000000D+00 E= 8.452695D-02
MO Center= -1.8D-02, 1.1D+00, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.892397 3 C s 101 -6.890276 4 C s
43 6.733133 2 C s 130 6.733345 5 C s
45 5.095455 2 C py 159 5.115247 6 C s
188 5.117012 7 C s 132 5.045897 5 C py
103 2.911844 4 C py 74 2.871692 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477656D-02
MO Center= -6.3D-03, 3.9D-01, -8.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.475829 3 C pz 104 -1.473152 4 C pz
162 -0.752627 6 C pz 191 0.750478 7 C pz
42 -0.332947 2 C pz 129 0.332858 5 C pz
102 -0.188551 4 C px 73 0.169574 3 C px
Vector 42 Occ=0.000000D+00 E= 8.704861D-02
MO Center= 8.6D-03, -6.0D-01, 3.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.706562 3 C pz 104 0.706319 4 C pz
162 -0.687091 6 C pz 191 -0.687838 7 C pz
158 0.235433 6 C pz 187 0.235393 7 C pz
46 -0.212724 2 C pz 133 -0.212758 5 C pz
71 -0.162195 3 C pz 100 -0.162258 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030684D-02
MO Center= -2.0D-02, 1.3D+00, -2.1D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.291434 6 C s 188 -8.291399 7 C s
73 7.173673 3 C px 102 7.202806 4 C px
189 -6.685936 7 C px 160 -6.538883 6 C px
72 6.489919 3 C s 101 -6.491262 4 C s
161 -4.939033 6 C py 190 4.756731 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048093D-01
MO Center= 1.5D-02, -1.0D+00, 7.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.739833 2 C s 130 19.739679 5 C s
72 -11.756534 3 C s 101 -11.756929 4 C s
159 -7.279694 6 C s 188 -7.279829 7 C s
131 -6.719969 5 C px 44 6.673767 2 C px
190 -5.128200 7 C py 161 -5.089137 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105903D-01
MO Center= -3.5D-02, 2.3D+00, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.140324 2 C s 130 26.139650 5 C s
159 -19.748040 6 C s 188 -19.747531 7 C s
44 7.870351 2 C px 131 -7.644218 5 C px
132 -7.558717 5 C py 45 -7.345658 2 C py
246 -6.673795 10 H s 256 -6.673953 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153357D-01
MO Center= -7.0D-03, 4.3D-01, -1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.167368 3 C px 102 18.253831 4 C px
72 17.530000 3 C s 101 -17.529080 4 C s
43 11.762350 2 C s 130 -11.766072 5 C s
132 -9.841469 5 C py 45 9.779929 2 C py
189 -7.625693 7 C px 160 -7.587198 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214697D-01
MO Center= 3.5D-02, -2.4D+00, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.005844 6 C s 188 7.005687 7 C s
266 -5.692159 12 H s 276 -5.691958 13 H s
160 5.204847 6 C px 189 -5.111543 7 C px
43 -4.809900 2 C s 130 -4.808393 5 C s
103 -3.286606 4 C py 74 -3.261305 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302479D-01
MO Center= 5.6D-04, -7.2D-02, -3.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.221298 2 C pz 133 3.220568 5 C pz
162 -1.564148 6 C pz 191 -1.564497 7 C pz
75 -1.533689 3 C pz 104 -1.533695 4 C pz
131 0.376324 5 C px 44 0.369027 2 C px
42 -0.326666 2 C pz 129 -0.326623 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360320D-01
MO Center= 2.3D-03, -1.8D-01, -2.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.840820 3 C pz 104 -2.836724 4 C pz
162 1.896662 6 C pz 191 -1.901596 7 C pz
46 -0.766486 2 C pz 133 0.766292 5 C pz
71 -0.385740 3 C pz 100 0.385733 4 C pz
102 -0.347673 4 C px 158 -0.326919 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.374457D-01
MO Center= 1.0D-03, -1.0D-01, -3.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.357162 5 C py 45 2.325791 2 C py
43 -1.952117 2 C s 130 -1.951692 5 C s
72 1.807194 3 C s 101 1.807771 4 C s
73 1.684708 3 C px 102 -1.637352 4 C px
103 -1.603372 4 C py 74 -1.557537 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393920D-01
MO Center= -1.3D-02, 8.2D-01, -1.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.648256 3 C s 101 25.652744 4 C s
43 -21.406062 2 C s 130 -21.407450 5 C s
45 -10.840045 2 C py 132 -10.866572 5 C py
159 -8.493544 6 C s 188 -8.487796 7 C s
102 7.302588 4 C px 73 -7.192118 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413844D-01
MO Center= -4.7D-03, 2.8D-01, -8.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.501797 6 C px 189 -14.353450 7 C px
45 13.364314 2 C py 132 -13.358239 5 C py
73 11.579483 3 C px 102 11.320367 4 C px
159 11.102681 6 C s 188 -11.105722 7 C s
246 8.900893 10 H s 256 -8.901287 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461988D-01
MO Center= 2.1D-04, -5.3D-02, -4.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.198061 2 C pz 133 -5.198034 5 C pz
162 4.389504 6 C pz 191 -4.385514 7 C pz
75 -4.214421 3 C pz 104 4.208527 4 C pz
44 0.600827 2 C px 131 -0.601494 5 C px
189 -0.525227 7 C px 102 0.510466 4 C px
Vector 54 Occ=0.000000D+00 E= 1.550085D-01
MO Center= 2.5D-02, -1.7D+00, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.326406 3 C s 101 -17.326628 4 C s
160 -15.952948 6 C px 189 -15.890299 7 C px
102 15.475962 4 C px 73 15.235622 3 C px
159 11.869494 6 C s 188 -11.869048 7 C s
132 -10.946685 5 C py 45 10.873493 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603743D-01
MO Center= -6.6D-03, 4.0D-01, -1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.226395 2 C s 130 -24.224612 5 C s
159 -17.559013 6 C s 188 17.557640 7 C s
189 11.115990 7 C px 160 10.845203 6 C px
72 9.285256 3 C s 101 -9.285142 4 C s
161 9.046703 6 C py 190 -8.744918 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774307D-01
MO Center= 6.1D-03, -4.4D-01, 3.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.210271 3 C s 101 36.209935 4 C s
159 -30.930475 6 C s 188 -30.929760 7 C s
45 -21.134396 2 C py 132 -20.931930 5 C py
189 12.292308 7 C px 160 -12.170348 6 C px
74 -8.393401 3 C py 103 -8.226043 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899689D-01
MO Center= 2.7D-03, -2.2D-01, -2.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.898777 6 C pz 191 -4.898500 7 C pz
75 -4.576478 3 C pz 104 4.575284 4 C pz
46 4.463557 2 C pz 133 -4.463414 5 C pz
158 -0.607678 6 C pz 187 0.607831 7 C pz
160 0.563057 6 C px 189 -0.564990 7 C px
Vector 58 Occ=0.000000D+00 E= 1.945438D-01
MO Center= -1.3D-02, 8.1D-01, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.522216 3 C s 101 48.526529 4 C s
159 -41.421282 6 C s 188 -41.419868 7 C s
132 -29.548693 5 C py 45 -29.365913 2 C py
102 15.980870 4 C px 73 -15.837946 3 C px
161 -8.930842 6 C py 190 -8.769600 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958722D-01
MO Center= 3.7D-03, -2.8D-01, -1.3D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.823771 2 C s 130 -52.831052 5 C s
72 31.937578 3 C s 101 -31.931829 4 C s
102 30.950812 4 C px 73 30.604371 3 C px
159 -19.868076 6 C s 188 19.869290 7 C s
189 15.079893 7 C px 160 14.705910 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083094D-01
MO Center= -1.1D-03, 5.2D-02, -4.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.237228 2 C s 130 69.234461 5 C s
159 -32.685160 6 C s 188 -32.685077 7 C s
72 -31.416896 3 C s 101 -31.419750 4 C s
44 18.617860 2 C px 131 -18.600536 5 C px
103 11.403653 4 C py 74 11.321107 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126674D-01
MO Center= 8.7D-03, -6.1D-01, 2.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.804791 6 C s 188 -43.796684 7 C s
189 -37.543832 7 C px 160 -37.184461 6 C px
45 27.044156 2 C py 132 -27.123005 5 C py
43 -23.893028 2 C s 130 23.882451 5 C s
72 21.995771 3 C s 101 -21.993344 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227182D-01
MO Center= -8.4D-03, 5.1D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.124541 3 C s 101 -25.124028 4 C s
189 -22.652479 7 C px 160 -22.440276 6 C px
159 21.041143 6 C s 188 -21.039655 7 C s
102 18.136022 4 C px 73 17.820267 3 C px
45 16.431585 2 C py 132 -16.224738 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266667D-01
MO Center= 9.6D-04, -6.9D-02, -1.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.453148 5 C pz 46 2.434522 2 C pz
17 -1.579807 1 O pz 220 -1.580604 8 O pz
104 -0.869364 4 C pz 191 -0.868067 7 C pz
75 -0.861217 3 C pz 162 -0.861321 6 C pz
13 0.412946 1 O pz 216 0.412940 8 O pz
Vector 64 Occ=0.000000D+00 E= 2.316927D-01
MO Center= -1.8D-03, 5.1D-02, -9.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.501753 6 C s 188 63.506275 7 C s
43 -48.821784 2 C s 130 -48.821896 5 C s
132 24.682454 5 C py 45 24.314258 2 C py
44 -13.637034 2 C px 131 12.895528 5 C px
161 12.373645 6 C py 190 12.134709 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559680D-01
MO Center= -1.5D-02, 9.3D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.955450 3 C s 101 -43.957220 4 C s
102 37.382761 4 C px 73 36.871178 3 C px
189 -23.263513 7 C px 159 23.013889 6 C s
188 -23.010962 7 C s 160 -22.884066 6 C px
45 21.811179 2 C py 132 -21.678269 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631235D-01
MO Center= 1.9D-03, -1.6D-01, -3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.184347 6 C s 188 29.187183 7 C s
43 -16.836190 2 C s 72 -16.794325 3 C s
101 -16.791224 4 C s 130 -16.836176 5 C s
45 15.311403 2 C py 132 15.373502 5 C py
189 -7.250630 7 C px 160 7.057646 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741071D-01
MO Center= 8.0D-03, -5.6D-01, 2.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.101767 3 C s 101 11.100020 4 C s
159 -10.576365 6 C s 188 -10.576045 7 C s
160 -8.793273 6 C px 189 8.655619 7 C px
73 -7.033734 3 C px 102 6.941721 4 C px
45 -6.846667 2 C py 132 -6.805104 5 C py
Vector 68 Occ=0.000000D+00 E= 2.841002D-01
MO Center= -2.0D-02, 1.3D+00, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 35.491728 3 C px 102 35.615997 4 C px
72 31.863423 3 C s 101 -31.862027 4 C s
43 20.843093 2 C s 130 -20.843045 5 C s
45 19.879518 2 C py 132 -19.962861 5 C py
159 12.658228 6 C s 188 -12.660111 7 C s
Vector 69 Occ=0.000000D+00 E= 2.853787D-01
MO Center= 3.6D-04, -5.4D-02, -3.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.114472 2 C pz 133 -5.116707 5 C pz
104 3.045520 4 C pz 75 -3.027904 3 C pz
162 3.031400 6 C pz 191 -3.031870 7 C pz
17 -2.037105 1 O pz 220 2.038564 8 O pz
44 0.605403 2 C px 131 -0.587421 5 C px
Vector 70 Occ=0.000000D+00 E= 2.972801D-01
MO Center= 7.3D-03, -5.5D-01, 2.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.591381 3 C s 101 41.582513 4 C s
159 -33.065729 6 C s 188 -33.029356 7 C s
45 -25.456194 2 C py 132 -25.336912 5 C py
43 -12.383052 2 C s 130 -12.426011 5 C s
189 11.073284 7 C px 160 -10.989489 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981546D-01
MO Center= -8.3D-03, 5.5D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.520947 2 C s 130 -41.507658 5 C s
159 -30.009264 6 C s 188 30.045254 7 C s
189 22.824621 7 C px 160 22.364110 6 C px
74 19.049975 3 C py 103 -18.809292 4 C py
161 15.925824 6 C py 190 -15.302106 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071408D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.159490 6 C px 189 -40.169954 7 C px
72 37.051636 3 C s 101 -37.049261 4 C s
73 35.330018 3 C px 102 35.483576 4 C px
159 35.266005 6 C s 188 -35.267492 7 C s
45 32.251706 2 C py 132 -32.241944 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293448D-01
MO Center= -3.1D-03, 1.7D-01, -6.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.257236 6 C s 188 22.257878 7 C s
43 -16.211280 2 C s 130 -16.209729 5 C s
132 12.887555 5 C py 45 12.657579 2 C py
72 -9.500863 3 C s 101 -9.498390 4 C s
44 -8.494164 2 C px 73 8.180846 3 C px
Vector 74 Occ=0.000000D+00 E= 3.453068D-01
MO Center= 1.6D-02, -1.1D+00, 8.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.006181 2 C s 130 -22.009853 5 C s
159 -21.353314 6 C s 188 21.357042 7 C s
189 16.931490 7 C px 160 16.518656 6 C px
161 13.844516 6 C py 190 -13.383628 7 C py
103 7.995293 4 C py 74 -7.953734 3 C py
Vector 75 Occ=0.000000D+00 E= 3.548042D-01
MO Center= 4.4D-03, -3.1D-01, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.028690 6 C s 188 23.081031 7 C s
160 22.460491 6 C px 189 22.458237 7 C px
43 22.027842 2 C s 130 -22.135641 5 C s
132 11.173554 5 C py 45 -11.051698 2 C py
266 -6.148672 12 H s 276 6.153687 13 H s
Vector 76 Occ=0.000000D+00 E= 3.549957D-01
MO Center= -6.3D-03, 3.7D-01, -8.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.357091 2 C s 130 66.318597 5 C s
159 -32.314417 6 C s 188 -32.276369 7 C s
72 -21.887976 3 C s 101 -21.885675 4 C s
44 13.787706 2 C px 131 -13.689616 5 C px
161 -9.858574 6 C py 190 -9.863071 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592523D-01
MO Center= -8.3D-04, 4.0D-02, -5.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.219441 3 C px 102 12.165382 4 C px
72 11.782177 3 C s 101 -11.780353 4 C s
43 10.331646 2 C s 130 -10.332569 5 C s
14 -9.851854 1 O s 217 9.853494 8 O s
132 -8.638945 5 C py 45 8.526877 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637184D-01
MO Center= -1.9D-03, 5.7D-02, -5.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.808633 1 O s 217 5.806608 8 O s
72 5.077619 3 C s 101 5.080590 4 C s
44 4.785585 2 C px 131 -4.714848 5 C px
73 -4.284070 3 C px 102 4.258904 4 C px
43 -3.422065 2 C s 130 -3.421212 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918586D-01
MO Center= 1.2D-02, -8.3D-01, 5.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.186263 6 C s 188 31.186574 7 C s
72 -18.135352 3 C s 101 -18.135502 4 C s
43 -17.087810 2 C s 130 -17.088445 5 C s
132 16.910366 5 C py 45 16.751605 2 C py
161 10.489733 6 C py 190 10.486057 7 C py
Vector 80 Occ=0.000000D+00 E= 4.219519D-01
MO Center= -1.4D-04, -3.0D-02, -4.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.809575 2 C s 130 -44.810147 5 C s
159 -23.132881 6 C s 188 23.134738 7 C s
72 21.064069 3 C s 101 -21.065667 4 C s
189 19.465032 7 C px 160 19.088843 6 C px
102 18.506109 4 C px 73 18.155301 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285095D-01
MO Center= 5.7D-03, -4.1D-01, 3.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.388531 3 C s 101 15.387850 4 C s
159 -13.253692 6 C s 188 -13.252452 7 C s
132 -10.913168 5 C py 45 -10.704152 2 C py
14 7.760845 1 O s 44 7.758459 2 C px
217 7.761289 8 O s 131 -7.430489 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474610D-01
MO Center= -1.1D-02, 7.2D-01, -1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.857318 6 C s 188 21.857334 7 C s
72 -17.522152 3 C s 101 -17.522181 4 C s
132 11.518289 5 C py 45 11.371742 2 C py
68 6.245625 3 C s 97 6.245878 4 C s
44 -5.497491 2 C px 73 5.416797 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754594D-01
MO Center= -9.0D-03, 5.6D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.372021 3 C s 97 -8.371853 4 C s
72 -7.626341 3 C s 101 7.628539 4 C s
74 -7.536775 3 C py 103 7.484469 4 C py
159 -7.234792 6 C s 188 7.234583 7 C s
189 6.933928 7 C px 160 6.738585 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812048D-01
MO Center= -1.1D-03, 3.7D-02, -5.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.039394 3 C s 101 30.039791 4 C s
43 -15.367210 2 C s 130 -15.366254 5 C s
45 -14.189657 2 C py 132 -14.088027 5 C py
159 -14.112210 6 C s 188 -14.112520 7 C s
102 6.288244 4 C px 73 -6.133259 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888264D-01
MO Center= -3.3D-03, 1.8D-01, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.447326 2 C pz 133 1.445995 5 C pz
75 -0.677929 3 C pz 104 -0.678666 4 C pz
162 -0.603537 6 C pz 191 -0.604688 7 C pz
17 -0.497323 1 O pz 220 -0.497223 8 O pz
55 -0.475857 2 C dxz 142 0.476548 5 C dxz
Vector 86 Occ=0.000000D+00 E= 4.933265D-01
MO Center= -6.5D-03, 3.9D-01, -9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.573222 2 C s 130 5.573296 5 C s
39 4.504221 2 C s 126 4.504330 5 C s
14 -4.310478 1 O s 217 -4.309054 8 O s
235 3.632549 9 H s 285 3.631861 14 H s
72 2.479327 3 C s 101 2.477689 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049277D-01
MO Center= 7.3D-03, -5.2D-01, 1.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.233871 6 C s 188 -11.235862 7 C s
155 -8.680636 6 C s 184 8.680971 7 C s
43 -8.300578 2 C s 130 8.299000 5 C s
161 -6.459748 6 C py 190 6.316457 7 C py
68 5.434001 3 C s 97 -5.434357 4 C s
center of mass
--------------
x = -0.00065426 y = -0.02506937 z = -0.00868156
moments of inertia (a.u.)
------------------
335.074056577111 -11.692409979135 139.105109828125
-11.692409979135 1217.427817478018 5.807640899077
139.105109828125 5.807640899077 1520.160796700053
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.015503 0.023317 0.023317 -0.062138
1 0 1 0 1.017323 0.443073 0.443073 0.131178
1 0 0 1 -0.012737 0.255621 0.255621 -0.523980
2 2 0 0 -33.306591 -339.570442 -339.570442 645.834293
2 1 1 0 -0.064791 -3.002620 -3.002620 5.940449
2 1 0 1 -0.487866 37.147869 37.147869 -74.783605
2 0 2 0 -29.509244 -111.857074 -111.857074 194.204904
2 0 1 1 -0.114280 1.644095 1.644095 -3.402471
2 0 0 2 -37.463603 -23.082934 -23.082934 8.702266
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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=C6H6O2 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 O -5.194203 -0.213531 0.594496 -0.000014 -0.000018 0.000001
2 C -2.619264 -0.052695 0.294658 0.000062 -0.000004 -0.000012
3 C -1.342745 2.234588 0.115073 -0.000059 -0.000022 0.000021
4 C 1.272325 2.270586 -0.187851 0.000062 -0.000015 0.000010
5 C 2.617717 0.019376 -0.312032 -0.000066 -0.000006 0.000005
6 C 1.334528 -2.271557 -0.131619 -0.000032 -0.000006 0.000013
7 C -1.267078 -2.307358 0.169749 0.000035 -0.000007 0.000004
8 O 5.196413 -0.070550 -0.609311 0.000025 0.000001 -0.000004
9 H -5.908090 1.455426 0.654084 -0.000010 0.000017 0.000002
10 H -2.373835 4.000306 0.208955 0.000014 0.000011 -0.000013
11 H 2.249239 4.063938 -0.326590 -0.000016 0.000010 -0.000010
12 H 2.395753 -4.013262 -0.230484 0.000002 0.000020 -0.000008
13 H -2.275116 -4.077528 0.310580 -0.000004 0.000022 -0.000008
14 H 5.859342 1.617310 -0.709871 0.000001 -0.000002 -0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.17 | 285.32 |
----------------------------------------
| WALL | 0.17 | 285.88 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -382.82229917 -1.0D-07 0.00004 0.00001 0.00031 0.00093 12431.3
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 1.37444 0.00002
2 Stretch 1 9 0.96109 0.00002
3 Stretch 2 3 1.38937 -0.00003
4 Stretch 2 7 1.39280 -0.00001
5 Stretch 3 4 1.39322 0.00001
6 Stretch 3 10 1.08316 0.00000
7 Stretch 4 5 1.38937 -0.00002
8 Stretch 4 11 1.08316 0.00000
9 Stretch 5 6 1.39280 -0.00002
10 Stretch 5 8 1.37445 0.00003
11 Stretch 6 7 1.38605 -0.00004
12 Stretch 6 12 1.08055 -0.00002
13 Stretch 7 13 1.08054 -0.00002
14 Stretch 8 14 0.96107 -0.00000
15 Bend 1 2 3 122.94589 -0.00000
16 Bend 1 2 7 117.50012 -0.00000
17 Bend 2 1 9 109.66754 0.00000
18 Bend 2 3 4 120.17886 -0.00001
19 Bend 2 3 10 120.22872 0.00002
20 Bend 2 7 6 120.26742 0.00001
21 Bend 2 7 13 119.06017 -0.00001
22 Bend 3 2 7 119.55399 0.00001
23 Bend 3 4 5 120.17828 -0.00001
24 Bend 3 4 11 119.59284 -0.00000
25 Bend 4 3 10 119.59241 -0.00000
26 Bend 4 5 6 119.55437 0.00001
27 Bend 4 5 8 122.94599 -0.00000
28 Bend 5 4 11 120.22887 0.00002
29 Bend 5 6 7 120.26707 0.00000
30 Bend 5 6 12 119.06065 -0.00001
31 Bend 5 8 14 109.66726 0.00000
32 Bend 6 5 8 117.49963 -0.00000
33 Bend 6 7 13 120.67242 0.00000
34 Bend 7 6 12 120.67227 0.00000
35 Torsion 1 2 3 4 -179.99502 0.00000
36 Torsion 1 2 3 10 -0.01708 -0.00000
37 Torsion 1 2 7 6 179.99526 -0.00000
38 Torsion 1 2 7 13 0.00965 0.00000
39 Torsion 2 3 4 5 0.00124 0.00000
40 Torsion 2 3 4 11 179.97752 -0.00000
41 Torsion 2 7 6 5 -0.00108 -0.00000
42 Torsion 2 7 6 12 -179.98555 0.00000
43 Torsion 3 2 1 9 -0.01592 -0.00000
44 Torsion 3 2 7 6 0.00092 -0.00000
45 Torsion 3 2 7 13 -179.98469 0.00000
46 Torsion 3 4 5 6 -0.00138 -0.00000
47 Torsion 3 4 5 8 179.99170 -0.00000
48 Torsion 4 3 2 7 -0.00100 0.00000
49 Torsion 4 5 6 7 0.00130 0.00000
50 Torsion 4 5 6 12 179.98603 -0.00000
51 Torsion 4 5 8 14 -0.00451 0.00000
52 Torsion 5 4 3 10 -179.97684 0.00000
53 Torsion 5 6 7 13 179.98430 -0.00000
54 Torsion 6 5 4 11 -179.97751 0.00000
55 Torsion 6 5 8 14 179.98871 -0.00000
56 Torsion 7 2 1 9 179.98995 0.00000
57 Torsion 7 2 3 10 179.97694 -0.00000
58 Torsion 7 6 5 8 -179.99216 0.00000
59 Torsion 8 5 4 11 0.01558 0.00000
60 Torsion 8 5 6 12 -0.00743 -0.00000
61 Torsion 10 3 4 11 -0.00056 -0.00000
62 Torsion 12 6 7 13 -0.00017 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -382.82229917 -1.0D-07 0.00004 0.00001 0.00031 0.00093 12431.3
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 1.37444 0.00002
2 Stretch 1 9 0.96109 0.00002
3 Stretch 2 3 1.38937 -0.00003
4 Stretch 2 7 1.39280 -0.00001
5 Stretch 3 4 1.39322 0.00001
6 Stretch 3 10 1.08316 0.00000
7 Stretch 4 5 1.38937 -0.00002
8 Stretch 4 11 1.08316 0.00000
9 Stretch 5 6 1.39280 -0.00002
10 Stretch 5 8 1.37445 0.00003
11 Stretch 6 7 1.38605 -0.00004
12 Stretch 6 12 1.08055 -0.00002
13 Stretch 7 13 1.08054 -0.00002
14 Stretch 8 14 0.96107 -0.00000
15 Bend 1 2 3 122.94589 -0.00000
16 Bend 1 2 7 117.50012 -0.00000
17 Bend 2 1 9 109.66754 0.00000
18 Bend 2 3 4 120.17886 -0.00001
19 Bend 2 3 10 120.22872 0.00002
20 Bend 2 7 6 120.26742 0.00001
21 Bend 2 7 13 119.06017 -0.00001
22 Bend 3 2 7 119.55399 0.00001
23 Bend 3 4 5 120.17828 -0.00001
24 Bend 3 4 11 119.59284 -0.00000
25 Bend 4 3 10 119.59241 -0.00000
26 Bend 4 5 6 119.55437 0.00001
27 Bend 4 5 8 122.94599 -0.00000
28 Bend 5 4 11 120.22887 0.00002
29 Bend 5 6 7 120.26707 0.00000
30 Bend 5 6 12 119.06065 -0.00001
31 Bend 5 8 14 109.66726 0.00000
32 Bend 6 5 8 117.49963 -0.00000
33 Bend 6 7 13 120.67242 0.00000
34 Bend 7 6 12 120.67227 0.00000
35 Torsion 1 2 3 4 -179.99502 0.00000
36 Torsion 1 2 3 10 -0.01708 -0.00000
37 Torsion 1 2 7 6 179.99526 -0.00000
38 Torsion 1 2 7 13 0.00965 0.00000
39 Torsion 2 3 4 5 0.00124 0.00000
40 Torsion 2 3 4 11 179.97752 -0.00000
41 Torsion 2 7 6 5 -0.00108 -0.00000
42 Torsion 2 7 6 12 -179.98555 0.00000
43 Torsion 3 2 1 9 -0.01592 -0.00000
44 Torsion 3 2 7 6 0.00092 -0.00000
45 Torsion 3 2 7 13 -179.98469 0.00000
46 Torsion 3 4 5 6 -0.00138 -0.00000
47 Torsion 3 4 5 8 179.99170 -0.00000
48 Torsion 4 3 2 7 -0.00100 0.00000
49 Torsion 4 5 6 7 0.00130 0.00000
50 Torsion 4 5 6 12 179.98603 -0.00000
51 Torsion 4 5 8 14 -0.00451 0.00000
52 Torsion 5 4 3 10 -179.97684 0.00000
53 Torsion 5 6 7 13 179.98430 -0.00000
54 Torsion 6 5 4 11 -179.97751 0.00000
55 Torsion 6 5 8 14 179.98871 -0.00000
56 Torsion 7 2 1 9 179.98995 0.00000
57 Torsion 7 2 3 10 179.97694 -0.00000
58 Torsion 7 6 5 8 -179.99216 0.00000
59 Torsion 8 5 4 11 0.01558 0.00000
60 Torsion 8 5 6 12 -0.00743 -0.00000
61 Torsion 10 3 4 11 -0.00056 -0.00000
62 Torsion 12 6 7 13 -0.00017 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 O 8.0000 -2.74865429 -0.11299575 0.31459353
2 C 6.0000 -1.38605478 -0.02788493 0.15592651
3 C 6.0000 -0.71055022 1.18249309 0.06089403
4 C 6.0000 0.67328540 1.20154245 -0.09940673
5 C 6.0000 1.38523620 0.01025320 -0.16512042
6 C 6.0000 0.70620167 -1.20205648 -0.06964958
7 C 6.0000 -0.67050899 -1.22100127 0.08982746
8 O 8.0000 2.74982352 -0.03733355 -0.32243363
9 H 1.0000 -3.12642694 0.77017854 0.34612657
10 H 1.0000 -1.25617944 2.11687099 0.11057432
11 H 1.0000 1.19024612 2.15054337 -0.17282393
12 H 1.0000 1.26777810 -2.12372710 -0.12196686
13 H 1.0000 -1.20393972 -2.15773516 0.16435198
14 H 1.0000 3.10063027 0.85584363 -0.37564740
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 344.9000890503
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0621380798 0.1311776220 -0.5239802915
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 1.37444 0.01103
2 Stretch 1 9 0.96109 -0.00979
3 Stretch 2 3 1.38937 -0.00347
4 Stretch 2 7 1.39280 0.00135
5 Stretch 3 4 1.39322 -0.00383
6 Stretch 3 10 1.08316 -0.00202
7 Stretch 4 5 1.38937 -0.00407
8 Stretch 4 11 1.08316 -0.00221
9 Stretch 5 6 1.39280 0.00236
10 Stretch 5 8 1.37445 0.01098
11 Stretch 6 7 1.38605 -0.00838
12 Stretch 6 12 1.08055 -0.00553
13 Stretch 7 13 1.08054 -0.00519
14 Stretch 8 14 0.96107 -0.00983
15 Bend 1 2 3 122.94589 1.56986
16 Bend 1 2 7 117.50012 -0.21142
17 Bend 2 1 9 109.66754 1.00337
18 Bend 2 3 4 120.17886 0.68647
19 Bend 2 3 10 120.22872 -0.93827
20 Bend 2 7 6 120.26742 0.68930
21 Bend 2 7 13 119.06017 -1.09593
22 Bend 3 2 7 119.55399 -1.35828
23 Bend 3 4 5 120.17828 0.69767
24 Bend 3 4 11 119.59284 0.23842
25 Bend 4 3 10 119.59241 0.25181
26 Bend 4 5 6 119.55437 -1.35608
27 Bend 4 5 8 122.94599 1.60540
28 Bend 5 4 11 120.22887 -0.93606
29 Bend 5 6 7 120.26707 0.64517
30 Bend 5 6 12 119.06065 -1.09699
31 Bend 5 8 14 109.66726 0.98090
32 Bend 6 5 8 117.49963 -0.24905
33 Bend 6 7 13 120.67242 0.40717
34 Bend 7 6 12 120.67227 0.45245
35 Torsion 1 2 3 4 -179.99502 -0.66580
36 Torsion 1 2 3 10 -0.01708 -0.71930
37 Torsion 1 2 7 6 179.99526 0.64008
38 Torsion 1 2 7 13 0.00965 0.38708
39 Torsion 2 3 4 5 0.00124 0.00222
40 Torsion 2 3 4 11 179.97752 -0.09187
41 Torsion 2 7 6 5 -0.00108 0.04037
42 Torsion 2 7 6 12 -179.98555 -0.23322
43 Torsion 3 2 1 9 -0.01592 -3.02279
44 Torsion 3 2 7 6 0.00092 0.50176
45 Torsion 3 2 7 13 -179.98469 0.24875
46 Torsion 3 4 5 6 -0.00138 0.53983
47 Torsion 3 4 5 8 179.99170 0.72327
48 Torsion 4 3 2 7 -0.00100 -0.52248
49 Torsion 4 5 6 7 0.00130 -0.56176
50 Torsion 4 5 6 12 179.98603 -0.28810
51 Torsion 4 5 8 14 -0.00451 3.90897
52 Torsion 5 4 3 10 -179.97684 0.05501
53 Torsion 5 6 7 13 179.98430 0.29343
54 Torsion 6 5 4 11 -179.97751 0.63538
55 Torsion 6 5 8 14 179.98871 4.08673
56 Torsion 7 2 1 9 179.98995 -3.16161
57 Torsion 7 2 3 10 179.97694 -0.57598
58 Torsion 7 6 5 8 -179.99216 -0.73892
59 Torsion 8 5 4 11 0.01558 0.81882
60 Torsion 8 5 6 12 -0.00743 -0.46527
61 Torsion 10 3 4 11 -0.00056 -0.03909
62 Torsion 12 6 7 13 -0.00017 0.01984
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.59732 | 1.37444
3 C | 2 C | 2.62553 | 1.38937
4 C | 3 C | 2.63280 | 1.39322
5 C | 4 C | 2.62554 | 1.38937
6 C | 5 C | 2.63201 | 1.39280
7 C | 2 C | 2.63202 | 1.39280
7 C | 6 C | 2.61925 | 1.38605
8 O | 5 C | 2.59733 | 1.37445
9 H | 1 O | 1.81621 | 0.96109
10 H | 3 C | 2.04688 | 1.08316
11 H | 4 C | 2.04688 | 1.08316
12 H | 6 C | 2.04194 | 1.08055
13 H | 7 C | 2.04193 | 1.08054
14 H | 8 O | 1.81617 | 0.96107
------------------------------------------------------------------------------
number of included internuclear distances: 14
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 9 H | 109.67
1 O | 2 C | 3 C | 122.95
1 O | 2 C | 7 C | 117.50
3 C | 2 C | 7 C | 119.55
2 C | 3 C | 4 C | 120.18
2 C | 3 C | 10 H | 120.23
4 C | 3 C | 10 H | 119.59
3 C | 4 C | 5 C | 120.18
3 C | 4 C | 11 H | 119.59
5 C | 4 C | 11 H | 120.23
4 C | 5 C | 6 C | 119.55
4 C | 5 C | 8 O | 122.95
6 C | 5 C | 8 O | 117.50
5 C | 6 C | 7 C | 120.27
5 C | 6 C | 12 H | 119.06
7 C | 6 C | 12 H | 120.67
2 C | 7 C | 6 C | 120.27
2 C | 7 C | 13 H | 119.06
6 C | 7 C | 13 H | 120.67
5 C | 8 O | 14 H | 109.67
------------------------------------------------------------------------------
number of included internuclear angles: 20
==============================================================================
Task times cpu: 12411.5s wall: 12431.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42655E-07
Largest S eigenvalue : 5.76487E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 12412.6
Time prior to 1st pass: 12412.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.09 62086958
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -382.8222991870 -7.28D+02 6.09D-08 1.02D-09 12507.9
d= 0,ls=0.0,diis 2 -382.8222991870 5.26D-11 3.63D-08 1.20D-09 12603.1
Total DFT energy = -382.822299186974
One electron energy = -1203.235463183262
Coulomb energy = 527.562366272225
Exchange-Corr. energy = -52.049291326286
Nuclear repulsion energy = 344.900089050348
Numeric. integr. density = 58.000003983994
Total iterative time = 190.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.017923D+01
MO Center= 1.7D-02, -1.2D+00, 1.0D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.399533 6 C s 175 -0.399818 7 C s
147 0.319962 6 C s 176 -0.320191 7 C s
Vector 9 Occ=2.000000D+00 E=-1.065664D+00
MO Center= 2.8D-03, 7.2D-02, -6.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358667 1 O s 209 0.359297 8 O s
10 0.239997 1 O s 213 0.240441 8 O s
Vector 10 Occ=2.000000D+00 E=-1.064623D+00
MO Center= -6.1D-03, 7.2D-02, -5.2D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360584 1 O s 209 -0.359956 8 O s
10 0.255031 1 O s 213 -0.254611 8 O s
Vector 11 Occ=2.000000D+00 E=-8.594886D-01
MO Center= -9.7D-04, 2.8D-02, -5.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209780 3 C s 93 0.209780 4 C s
151 0.205333 6 C s 180 0.205333 7 C s
35 0.185789 2 C s 122 0.185792 5 C s
Vector 12 Occ=2.000000D+00 E=-7.620712D-01
MO Center= -1.0D-03, 3.1D-02, -5.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251053 3 C s 93 0.251050 4 C s
151 -0.249827 6 C s 180 -0.249823 7 C s
Vector 13 Occ=2.000000D+00 E=-7.427730D-01
MO Center= -3.2D-04, -1.5D-02, -4.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280876 2 C s 122 -0.280878 5 C s
Vector 14 Occ=2.000000D+00 E=-6.400933D-01
MO Center= -4.6D-03, 2.7D-01, -8.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.217255 3 C s 93 -0.217261 4 C s
151 0.167461 6 C s 180 -0.167469 7 C s
Vector 15 Occ=2.000000D+00 E=-6.256848D-01
MO Center= 1.8D-03, -1.5D-01, -2.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.208907 2 C s 122 0.208906 5 C s
7 0.151509 1 O px
Vector 16 Occ=2.000000D+00 E=-5.606570D-01
MO Center= -4.8D-03, 2.8D-01, -8.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.166335 6 C s 188 0.166331 7 C s
Vector 17 Occ=2.000000D+00 E=-5.429435D-01
MO Center= 3.8D-03, -2.9D-01, -1.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.187660 1 O px 210 0.184427 8 O px
151 0.174802 6 C s 180 -0.174800 7 C s
43 -0.164059 2 C s 130 0.164064 5 C s
102 -0.152294 4 C px 73 -0.151479 3 C px
Vector 18 Occ=2.000000D+00 E=-5.022858D-01
MO Center= -4.0D-03, 2.3D-01, -7.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.176231 3 C px 94 -0.176941 4 C px
72 0.157752 3 C s 101 0.157761 4 C s
Vector 19 Occ=2.000000D+00 E=-4.584776D-01
MO Center= -7.8D-03, 4.8D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164532 2 C s 122 -0.164533 5 C s
Vector 20 Occ=2.000000D+00 E=-4.367837D-01
MO Center= -4.6D-03, 2.7D-01, -8.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.150630 7 C py
Vector 21 Occ=2.000000D+00 E=-4.249271D-01
MO Center= -5.4D-04, -4.2D-03, -4.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.179303 1 O pz 212 0.179307 8 O pz
38 0.159392 2 C pz 125 0.159373 5 C pz
13 0.153695 1 O pz 216 0.153699 8 O pz
Vector 22 Occ=2.000000D+00 E=-4.176735D-01
MO Center= 1.4D-02, -9.7D-01, 7.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.253654 6 C px 181 -0.253227 7 C px
148 0.179710 6 C px 177 -0.179463 7 C px
Vector 23 Occ=2.000000D+00 E=-4.141912D-01
MO Center= 5.1D-03, -3.7D-01, -2.6D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191738 1 O py 211 -0.187919 8 O py
10 -0.168098 1 O s 213 0.168096 8 O s
Vector 24 Occ=2.000000D+00 E=-3.979806D-01
MO Center= -4.8D-05, -2.9D-02, -4.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.248399 1 O pz 212 -0.248397 8 O pz
13 0.218078 1 O pz 216 -0.218078 8 O pz
5 0.169929 1 O pz 208 -0.169927 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.737265D-01
MO Center= -3.9D-03, 2.2D-01, -7.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271828 6 C s 188 0.271828 7 C s
8 0.194700 1 O py 72 -0.193543 3 C s
101 -0.193551 4 C s 211 0.190846 8 O py
94 -0.166467 4 C px 65 0.165489 3 C px
45 0.157304 2 C py 132 0.157356 5 C py
Vector 26 Occ=2.000000D+00 E=-3.509351D-01
MO Center= 1.1D-03, -1.1D-01, -3.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.170704 2 C py 124 -0.170118 5 C py
Vector 27 Occ=2.000000D+00 E=-3.193794D-01
MO Center= -1.1D-03, 4.0D-02, -5.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.235668 1 O pz 212 0.235666 8 O pz
13 0.214733 1 O pz 216 0.214730 8 O pz
5 0.161431 1 O pz 208 0.161430 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.660041D-01
MO Center= 8.0D-04, -8.8D-02, -3.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.207398 6 C pz 183 -0.207404 7 C pz
67 0.193916 3 C pz 96 0.193906 4 C pz
158 -0.169687 6 C pz 187 -0.169698 7 C pz
71 0.161835 3 C pz 100 0.161818 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.152695D-01
MO Center= -8.5D-04, 2.0D-02, -5.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.194849 2 C pz 125 0.194843 5 C pz
9 0.185880 1 O pz 212 -0.185874 8 O pz
13 0.182671 1 O pz 42 -0.182276 2 C pz
129 0.182265 5 C pz 216 -0.182666 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.447349D-02
MO Center= -1.0D-03, 3.4D-02, -4.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.548816 3 C pz 104 -0.548656 4 C pz
162 0.382448 6 C pz 191 -0.382585 7 C pz
71 0.301748 3 C pz 100 -0.301720 4 C pz
158 0.293726 6 C pz 187 -0.293729 7 C pz
154 0.203195 6 C pz 183 -0.203199 7 C pz
Vector 31 Occ=0.000000D+00 E=-1.570166D-02
MO Center= -3.4D-02, 2.2D+00, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.632896 2 C s 130 3.632375 5 C s
246 -1.725177 10 H s 256 -1.724836 11 H s
103 1.246337 4 C py 74 1.235578 3 C py
72 -0.889530 3 C s 101 -0.889774 4 C s
131 -0.678634 5 C px 44 0.669368 2 C px
Vector 32 Occ=0.000000D+00 E=-1.002327D-02
MO Center= -2.3D-02, 1.5D+00, -2.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.921209 2 C s 130 -1.922530 5 C s
159 -1.428731 6 C s 188 1.429178 7 C s
246 -1.327325 10 H s 256 1.327967 11 H s
74 1.067367 3 C py 103 -1.068792 4 C py
236 -1.017332 9 H s 286 1.017448 14 H s
Vector 33 Occ=0.000000D+00 E= 5.522226D-03
MO Center= -1.1D-03, 3.9D-02, -5.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.581683 2 C pz 133 0.580873 5 C pz
42 0.438748 2 C pz 129 0.438706 5 C pz
75 -0.366256 3 C pz 104 -0.365793 4 C pz
162 -0.317375 6 C pz 191 -0.317405 7 C pz
38 0.260851 2 C pz 125 0.260854 5 C pz
Vector 34 Occ=0.000000D+00 E= 1.202781D-02
MO Center= 4.2D-02, -2.8D+00, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.879493 2 C s 130 3.879642 5 C s
266 -3.162692 12 H s 276 -3.162745 13 H s
72 -2.885006 3 C s 101 -2.885073 4 C s
190 -1.936106 7 C py 161 -1.887942 6 C py
160 1.779057 6 C px 189 -1.721260 7 C px
Vector 35 Occ=0.000000D+00 E= 1.669729D-02
MO Center= -3.1D-02, 2.0D+00, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.145124 6 C s 188 5.144726 7 C s
72 -4.161122 3 C s 101 -4.161284 4 C s
43 -2.950053 2 C s 130 -2.949837 5 C s
132 2.954108 5 C py 45 2.899329 2 C py
246 2.670231 10 H s 256 2.670024 11 H s
Vector 36 Occ=0.000000D+00 E= 3.796053D-02
MO Center= 1.7D-02, -1.2D+00, 9.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.636844 6 C px 189 5.549882 7 C px
266 -5.370941 12 H s 276 5.370996 13 H s
246 -4.781028 10 H s 256 4.781067 11 H s
45 -4.240614 2 C py 132 4.256321 5 C py
73 -3.814684 3 C px 102 -3.721400 4 C px
Vector 37 Occ=0.000000D+00 E= 5.217268D-02
MO Center= -2.7D-03, 1.3D-01, -7.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.549510 2 C s 130 15.549199 5 C s
159 -14.044163 6 C s 188 -14.043697 7 C s
44 6.845608 2 C px 131 -6.726777 5 C px
132 -4.003888 5 C py 45 -3.817576 2 C py
161 -3.425791 6 C py 190 -3.421771 7 C py
Vector 38 Occ=0.000000D+00 E= 5.826315D-02
MO Center= -1.0D-02, 6.4D-01, -1.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.826554 10 H s 256 -5.826718 11 H s
72 -4.778797 3 C s 101 4.778985 4 C s
74 -4.467354 3 C py 103 4.422153 4 C py
266 -3.425929 12 H s 276 3.425915 13 H s
43 -3.166717 2 C s 130 3.167878 5 C s
Vector 39 Occ=0.000000D+00 E= 6.522409D-02
MO Center= -1.0D-02, 6.6D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.401247 3 C pz 104 0.400612 4 C pz
71 -0.240691 3 C pz 100 -0.240734 4 C pz
133 0.228567 5 C pz 46 0.227291 2 C pz
Vector 40 Occ=0.000000D+00 E= 8.452687D-02
MO Center= -1.8D-02, 1.1D+00, -1.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.892539 3 C s 101 -6.890115 4 C s
43 6.733106 2 C s 130 6.733294 5 C s
45 5.095359 2 C py 159 5.115118 6 C s
188 5.117188 7 C s 132 5.046001 5 C py
103 2.911860 4 C py 74 2.871664 3 C py
Vector 41 Occ=0.000000D+00 E= 8.477647D-02
MO Center= -6.3D-03, 3.9D-01, -8.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.475828 3 C pz 104 -1.473152 4 C pz
162 -0.752628 6 C pz 191 0.750475 7 C pz
42 -0.332947 2 C pz 129 0.332857 5 C pz
102 -0.188528 4 C px 73 0.169569 3 C px
Vector 42 Occ=0.000000D+00 E= 8.704863D-02
MO Center= 8.6D-03, -6.0D-01, 3.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.706558 3 C pz 104 0.706325 4 C pz
162 -0.687086 6 C pz 191 -0.687841 7 C pz
158 0.235433 6 C pz 187 0.235393 7 C pz
46 -0.212726 2 C pz 133 -0.212757 5 C pz
71 -0.162195 3 C pz 100 -0.162258 4 C pz
Vector 43 Occ=0.000000D+00 E= 9.030675D-02
MO Center= -2.0D-02, 1.3D+00, -2.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.291469 6 C s 188 -8.291360 7 C s
73 7.173643 3 C px 102 7.202840 4 C px
189 -6.685966 7 C px 160 -6.538857 6 C px
72 6.489802 3 C s 101 -6.491394 4 C s
161 -4.939048 6 C py 190 4.756709 7 C py
Vector 44 Occ=0.000000D+00 E= 1.048093D-01
MO Center= 1.5D-02, -1.0D+00, 7.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.739914 2 C s 130 19.739687 5 C s
72 -11.756537 3 C s 101 -11.756954 4 C s
159 -7.279737 6 C s 188 -7.279829 7 C s
131 -6.720012 5 C px 44 6.673772 2 C px
190 -5.128220 7 C py 161 -5.089119 6 C py
Vector 45 Occ=0.000000D+00 E= 1.105903D-01
MO Center= -3.5D-02, 2.3D+00, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.140375 2 C s 130 26.139516 5 C s
159 -19.748029 6 C s 188 -19.747538 7 C s
44 7.870324 2 C px 131 -7.644233 5 C px
132 -7.558774 5 C py 45 -7.345626 2 C py
246 -6.673780 10 H s 256 -6.673967 11 H s
Vector 46 Occ=0.000000D+00 E= 1.153356D-01
MO Center= -7.0D-03, 4.3D-01, -1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 18.167367 3 C px 102 18.253822 4 C px
72 17.530023 3 C s 101 -17.529050 4 C s
43 11.762173 2 C s 130 -11.766265 5 C s
132 -9.841428 5 C py 45 9.779967 2 C py
189 -7.625700 7 C px 160 -7.587177 6 C px
Vector 47 Occ=0.000000D+00 E= 1.214697D-01
MO Center= 3.5D-02, -2.4D+00, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.005837 6 C s 188 7.005690 7 C s
266 -5.692152 12 H s 276 -5.691957 13 H s
160 5.204849 6 C px 189 -5.111534 7 C px
43 -4.809971 2 C s 130 -4.808400 5 C s
103 -3.286610 4 C py 74 -3.261325 3 C py
Vector 48 Occ=0.000000D+00 E= 1.302479D-01
MO Center= 5.6D-04, -7.2D-02, -3.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.221316 2 C pz 133 3.220548 5 C pz
162 -1.564137 6 C pz 191 -1.564507 7 C pz
75 -1.533709 3 C pz 104 -1.533676 4 C pz
131 0.376351 5 C px 44 0.368997 2 C px
42 -0.326665 2 C pz 129 -0.326623 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.360320D-01
MO Center= 2.3D-03, -1.8D-01, -2.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.840814 3 C pz 104 -2.836740 4 C pz
162 1.896667 6 C pz 191 -1.901583 7 C pz
46 -0.766488 2 C pz 133 0.766302 5 C pz
71 -0.385740 3 C pz 100 0.385734 4 C pz
102 -0.347604 4 C px 158 -0.326918 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.374457D-01
MO Center= 1.0D-03, -1.0D-01, -3.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.357145 5 C py 45 2.325814 2 C py
43 -1.952137 2 C s 130 -1.951693 5 C s
72 1.807203 3 C s 101 1.807766 4 C s
73 1.684723 3 C px 102 -1.637343 4 C px
103 -1.603360 4 C py 74 -1.557553 3 C py
Vector 51 Occ=0.000000D+00 E= 1.393920D-01
MO Center= -1.3D-02, 8.2D-01, -1.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.648148 3 C s 101 25.652887 4 C s
43 -21.406091 2 C s 130 -21.407541 5 C s
45 -10.840216 2 C py 132 -10.866390 5 C py
159 -8.493686 6 C s 188 -8.487606 7 C s
102 7.302395 4 C px 73 -7.192303 3 C px
Vector 52 Occ=0.000000D+00 E= 1.413844D-01
MO Center= -4.7D-03, 2.8D-01, -8.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -14.501794 6 C px 189 -14.353414 7 C px
45 13.364189 2 C py 132 -13.358320 5 C py
73 11.579367 3 C px 102 11.320404 4 C px
159 11.102602 6 C s 188 -11.105800 7 C s
246 8.900880 10 H s 256 -8.901323 11 H s
Vector 53 Occ=0.000000D+00 E= 1.461987D-01
MO Center= 2.2D-04, -5.3D-02, -4.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.198042 2 C pz 133 -5.198036 5 C pz
162 4.389504 6 C pz 191 -4.385498 7 C pz
75 -4.214411 3 C pz 104 4.208519 4 C pz
44 0.600817 2 C px 131 -0.601497 5 C px
189 -0.525254 7 C px 102 0.510486 4 C px
Vector 54 Occ=0.000000D+00 E= 1.550085D-01
MO Center= 2.5D-02, -1.7D+00, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.326420 3 C s 101 -17.326594 4 C s
160 -15.952999 6 C px 189 -15.890336 7 C px
102 15.475981 4 C px 73 15.235638 3 C px
159 11.869537 6 C s 188 -11.869099 7 C s
132 -10.946722 5 C py 45 10.873520 2 C py
Vector 55 Occ=0.000000D+00 E= 1.603743D-01
MO Center= -6.6D-03, 4.0D-01, -1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.226337 2 C s 130 -24.224481 5 C s
159 -17.558867 6 C s 188 17.557612 7 C s
189 11.115904 7 C px 160 10.845115 6 C px
72 9.285162 3 C s 101 -9.285234 4 C s
161 9.046701 6 C py 190 -8.744902 7 C py
Vector 56 Occ=0.000000D+00 E= 1.774307D-01
MO Center= 6.1D-03, -4.4D-01, 3.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.210001 3 C s 101 36.209838 4 C s
159 -30.930296 6 C s 188 -30.929655 7 C s
45 -21.134303 2 C py 132 -20.931809 5 C py
189 12.292265 7 C px 160 -12.170342 6 C px
74 -8.393434 3 C py 103 -8.225966 4 C py
Vector 57 Occ=0.000000D+00 E= 1.899689D-01
MO Center= 2.7D-03, -2.2D-01, -2.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.898783 6 C pz 191 -4.898511 7 C pz
75 -4.576480 3 C pz 104 4.575290 4 C pz
46 4.463561 2 C pz 133 -4.463424 5 C pz
158 -0.607678 6 C pz 187 0.607831 7 C pz
160 0.563082 6 C px 189 -0.564950 7 C px
Vector 58 Occ=0.000000D+00 E= 1.945437D-01
MO Center= -1.3D-02, 8.1D-01, -1.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.522221 3 C s 101 48.526500 4 C s
159 -41.421490 6 C s 188 -41.420011 7 C s
132 -29.548736 5 C py 45 -29.365971 2 C py
102 15.980892 4 C px 73 -15.837977 3 C px
161 -8.930868 6 C py 190 -8.769650 7 C py
Vector 59 Occ=0.000000D+00 E= 1.958722D-01
MO Center= 3.7D-03, -2.8D-01, -1.3D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.823651 2 C s 130 -52.831213 5 C s
72 31.937720 3 C s 101 -31.931733 4 C s
102 30.950835 4 C px 73 30.604369 3 C px
159 -19.868078 6 C s 188 19.869300 7 C s
189 15.079904 7 C px 160 14.705891 6 C px
Vector 60 Occ=0.000000D+00 E= 2.083093D-01
MO Center= -1.1D-03, 5.2D-02, -4.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 69.237164 2 C s 130 69.234269 5 C s
159 -32.684837 6 C s 188 -32.684787 7 C s
72 -31.416998 3 C s 101 -31.420044 4 C s
44 18.617815 2 C px 131 -18.600466 5 C px
103 11.403623 4 C py 74 11.321167 3 C py
Vector 61 Occ=0.000000D+00 E= 2.126674D-01
MO Center= 8.7D-03, -6.1D-01, 2.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.804720 6 C s 188 -43.796507 7 C s
189 -37.543715 7 C px 160 -37.184316 6 C px
45 27.044087 2 C py 132 -27.122901 5 C py
43 -23.893033 2 C s 130 23.882395 5 C s
72 21.995635 3 C s 101 -21.993217 4 C s
Vector 62 Occ=0.000000D+00 E= 2.227180D-01
MO Center= -8.4D-03, 5.1D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.124488 3 C s 101 -25.124012 4 C s
189 -22.652669 7 C px 160 -22.440421 6 C px
159 21.041764 6 C s 188 -21.039453 7 C s
102 18.135911 4 C px 73 17.820318 3 C px
45 16.431805 2 C py 132 -16.224674 5 C py
Vector 63 Occ=0.000000D+00 E= 2.266666D-01
MO Center= 9.5D-04, -6.9D-02, -1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.453111 5 C pz 46 2.434556 2 C pz
17 -1.579813 1 O pz 220 -1.580598 8 O pz
104 -0.869341 4 C pz 191 -0.868075 7 C pz
75 -0.861236 3 C pz 162 -0.861321 6 C pz
13 0.412947 1 O pz 216 0.412939 8 O pz
Vector 64 Occ=0.000000D+00 E= 2.316926D-01
MO Center= -1.8D-03, 5.1D-02, -9.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.501662 6 C s 188 63.506525 7 C s
43 -48.821893 2 C s 130 -48.822040 5 C s
132 24.682588 5 C py 45 24.314149 2 C py
44 -13.637097 2 C px 131 12.895527 5 C px
161 12.373739 6 C py 190 12.134662 7 C py
Vector 65 Occ=0.000000D+00 E= 2.559679D-01
MO Center= -1.5D-02, 9.3D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.955666 3 C s 101 -43.957122 4 C s
102 37.382845 4 C px 73 36.871174 3 C px
189 -23.263526 7 C px 159 23.013740 6 C s
188 -23.011213 7 C s 160 -22.884165 6 C px
45 21.811097 2 C py 132 -21.678428 5 C py
Vector 66 Occ=0.000000D+00 E= 2.631234D-01
MO Center= 1.9D-03, -1.6D-01, -3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.184592 6 C s 188 29.187036 7 C s
43 -16.836244 2 C s 72 -16.794132 3 C s
101 -16.791444 4 C s 130 -16.836213 5 C s
45 15.311550 2 C py 132 15.373400 5 C py
189 -7.250815 7 C px 160 7.057472 6 C px
Vector 67 Occ=0.000000D+00 E= 2.741071D-01
MO Center= 8.0D-03, -5.6D-01, 2.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.101567 3 C s 101 11.100025 4 C s
159 -10.576334 6 C s 188 -10.575932 7 C s
160 -8.793213 6 C px 189 8.655626 7 C px
73 -7.033840 3 C px 102 6.941573 4 C px
45 -6.846682 2 C py 132 -6.804972 5 C py
Vector 68 Occ=0.000000D+00 E= 2.841001D-01
MO Center= -2.0D-02, 1.3D+00, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 35.491734 3 C px 102 35.616115 4 C px
72 31.863739 3 C s 101 -31.861868 4 C s
43 20.842996 2 C s 130 -20.843306 5 C s
45 19.879429 2 C py 132 -19.962995 5 C py
159 12.658114 6 C s 188 -12.660192 7 C s
Vector 69 Occ=0.000000D+00 E= 2.853786D-01
MO Center= 3.7D-04, -5.4D-02, -3.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.114467 2 C pz 133 -5.116723 5 C pz
104 3.045590 4 C pz 75 -3.027835 3 C pz
162 3.031374 6 C pz 191 -3.031898 7 C pz
17 -2.037098 1 O pz 220 2.038572 8 O pz
44 0.605448 2 C px 131 -0.587381 5 C px
Vector 70 Occ=0.000000D+00 E= 2.972801D-01
MO Center= 7.3D-03, -5.5D-01, 2.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.591771 3 C s 101 41.582187 4 C s
159 -33.067046 6 C s 188 -33.028064 7 C s
45 -25.456589 2 C py 132 -25.336546 5 C py
43 -12.381516 2 C s 130 -12.427591 5 C s
189 11.074317 7 C px 160 -10.988514 6 C px
Vector 71 Occ=0.000000D+00 E= 2.981545D-01
MO Center= -8.3D-03, 5.5D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.521424 2 C s 130 -41.507116 5 C s
159 -30.007944 6 C s 188 30.046641 7 C s
189 22.824192 7 C px 160 22.364591 6 C px
74 19.050219 3 C py 103 -18.809038 4 C py
161 15.925912 6 C py 190 -15.302036 7 C py
Vector 72 Occ=0.000000D+00 E= 3.071408D-01
MO Center= 2.2D-02, -1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -40.159459 6 C px 189 -40.169910 7 C px
72 37.051636 3 C s 101 -37.049165 4 C s
73 35.329940 3 C px 102 35.483535 4 C px
159 35.265915 6 C s 188 -35.267515 7 C s
45 32.251621 2 C py 132 -32.241933 5 C py
Vector 73 Occ=0.000000D+00 E= 3.293447D-01
MO Center= -3.1D-03, 1.7D-01, -6.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.257184 6 C s 188 22.257939 7 C s
43 -16.211150 2 C s 130 -16.209787 5 C s
132 12.887552 5 C py 45 12.657609 2 C py
72 -9.500862 3 C s 101 -9.498462 4 C s
44 -8.494161 2 C px 73 8.180893 3 C px
Vector 74 Occ=0.000000D+00 E= 3.453067D-01
MO Center= 1.6D-02, -1.1D+00, 8.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.006445 2 C s 130 -22.009610 5 C s
159 -21.353476 6 C s 188 21.356868 7 C s
189 16.931486 7 C px 160 16.518644 6 C px
161 13.844476 6 C py 190 -13.383658 7 C py
103 7.995343 4 C py 74 -7.953682 3 C py
Vector 75 Occ=0.000000D+00 E= 3.548041D-01
MO Center= 4.4D-03, -3.1D-01, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.031724 6 C s 188 23.078072 7 C s
160 22.460608 6 C px 189 22.458292 7 C px
43 22.033907 2 C s 130 -22.129316 5 C s
132 11.173390 5 C py 45 -11.052067 2 C py
266 -6.149007 12 H s 276 6.153431 13 H s
Vector 76 Occ=0.000000D+00 E= 3.549956D-01
MO Center= -6.3D-03, 3.7D-01, -8.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.355102 2 C s 130 66.320584 5 C s
159 -32.312128 6 C s 188 -32.278669 7 C s
72 -21.887494 3 C s 101 -21.886149 4 C s
44 13.787251 2 C px 131 -13.690079 5 C px
161 -9.858637 6 C py 190 -9.863075 7 C py
Vector 77 Occ=0.000000D+00 E= 3.592521D-01
MO Center= -8.6D-04, 4.0D-02, -5.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 12.219610 3 C px 102 12.165249 4 C px
72 11.782388 3 C s 101 -11.780200 4 C s
43 10.331004 2 C s 130 -10.333540 5 C s
14 -9.851891 1 O s 217 9.853508 8 O s
132 -8.638819 5 C py 45 8.526927 2 C py
Vector 78 Occ=0.000000D+00 E= 3.637182D-01
MO Center= -1.8D-03, 5.7D-02, -5.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.808470 1 O s 217 5.806840 8 O s
72 5.077927 3 C s 101 5.080411 4 C s
44 4.785430 2 C px 131 -4.714889 5 C px
73 -4.283794 3 C px 102 4.259139 4 C px
43 -3.422259 2 C s 130 -3.421544 5 C s
Vector 79 Occ=0.000000D+00 E= 3.918585D-01
MO Center= 1.2D-02, -8.3D-01, 5.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.186332 6 C s 188 31.186573 7 C s
72 -18.135267 3 C s 101 -18.135493 4 C s
43 -17.087907 2 C s 130 -17.088541 5 C s
132 16.910340 5 C py 45 16.751618 2 C py
161 10.489728 6 C py 190 10.486088 7 C py
Vector 80 Occ=0.000000D+00 E= 4.219518D-01
MO Center= -1.5D-04, -3.0D-02, -4.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.809620 2 C s 130 -44.810163 5 C s
159 -23.132814 6 C s 188 23.134863 7 C s
72 21.063965 3 C s 101 -21.065778 4 C s
189 19.465048 7 C px 160 19.088872 6 C px
102 18.506067 4 C px 73 18.155340 3 C px
Vector 81 Occ=0.000000D+00 E= 4.285094D-01
MO Center= 5.7D-03, -4.1D-01, 2.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.388698 3 C s 101 15.387732 4 C s
159 -13.253900 6 C s 188 -13.252363 7 C s
132 -10.913218 5 C py 45 -10.704154 2 C py
14 7.760795 1 O s 44 7.758439 2 C px
217 7.761358 8 O s 131 -7.430548 5 C px
Vector 82 Occ=0.000000D+00 E= 4.474609D-01
MO Center= -1.1D-02, 7.2D-01, -1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.857287 6 C s 188 21.857300 7 C s
72 -17.522138 3 C s 101 -17.522151 4 C s
132 11.518268 5 C py 45 11.371720 2 C py
68 6.245633 3 C s 97 6.245854 4 C s
44 -5.497474 2 C px 73 5.416789 3 C px
Vector 83 Occ=0.000000D+00 E= 4.754593D-01
MO Center= -9.0D-03, 5.6D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.372006 3 C s 97 -8.371850 4 C s
72 -7.626537 3 C s 101 7.628306 4 C s
74 -7.536722 3 C py 103 7.484501 4 C py
159 -7.234715 6 C s 188 7.234685 7 C s
189 6.933891 7 C px 160 6.738634 6 C px
Vector 84 Occ=0.000000D+00 E= 4.812046D-01
MO Center= -1.1D-03, 3.7D-02, -5.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.039338 3 C s 101 30.039870 4 C s
43 -15.367232 2 C s 130 -15.366282 5 C s
45 -14.189687 2 C py 132 -14.088003 5 C py
159 -14.112251 6 C s 188 -14.112464 7 C s
102 6.288214 4 C px 73 -6.133286 3 C px
Vector 85 Occ=0.000000D+00 E= 4.888263D-01
MO Center= -3.3D-03, 1.8D-01, -7.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.447325 2 C pz 133 1.445997 5 C pz
75 -0.677932 3 C pz 104 -0.678663 4 C pz
162 -0.603538 6 C pz 191 -0.604686 7 C pz
17 -0.497323 1 O pz 220 -0.497223 8 O pz
55 -0.475857 2 C dxz 142 0.476548 5 C dxz
Vector 86 Occ=0.000000D+00 E= 4.933264D-01
MO Center= -6.6D-03, 3.9D-01, -9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.573285 2 C s 130 5.573301 5 C s
39 4.504217 2 C s 126 4.504319 5 C s
14 -4.310487 1 O s 217 -4.309025 8 O s
235 3.632561 9 H s 285 3.631847 14 H s
72 2.479402 3 C s 101 2.477714 4 C s
Vector 87 Occ=0.000000D+00 E= 5.049276D-01
MO Center= 7.3D-03, -5.2D-01, 1.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.233822 6 C s 188 -11.235883 7 C s
155 -8.680624 6 C s 184 8.680958 7 C s
43 -8.300595 2 C s 130 8.298905 5 C s
161 -6.459735 6 C py 190 6.316452 7 C py
68 5.433996 3 C s 97 -5.434372 4 C s
center of mass
--------------
x = -0.00065426 y = -0.02506937 z = -0.00868156
moments of inertia (a.u.)
------------------
335.074056577111 -11.692409979135 139.105109828125
-11.692409979135 1217.427817478018 5.807640899077
139.105109828125 5.807640899077 1520.160796700053
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.015495 0.023322 0.023322 -0.062138
1 0 1 0 1.017323 0.443073 0.443073 0.131178
1 0 0 1 -0.012731 0.255625 0.255625 -0.523980
2 2 0 0 -33.306598 -339.570446 -339.570446 645.834293
2 1 1 0 -0.064790 -3.002619 -3.002619 5.940449
2 1 0 1 -0.487868 37.147869 37.147869 -74.783605
2 0 2 0 -29.509195 -111.857050 -111.857050 194.204904
2 0 1 1 -0.114288 1.644091 1.644091 -3.402471
2 0 0 2 -37.463595 -23.082930 -23.082930 8.702266
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_65127/dft-b3lyp-C6H6O2-65127.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 12625.1 date: Tue Nov 1 13:44:52 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42598E-07
Largest S eigenvalue : 5.77737E-06
Time after variat. SCF: 12606.0
Time prior to 1st pass: 12606.1
Total DFT energy = -382.822275806778
One electron energy = -1203.514417898206
Coulomb energy = 527.702697161402
Exchange-Corr. energy = -52.050773889324
Nuclear repulsion energy = 345.040218819350
Numeric. integr. density = 58.000004241784
Total iterative time = 285.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.184203 -0.213531 0.594496 0.004680 -0.001496 -0.000495
2 C -2.619264 -0.052695 0.294658 0.000000 0.000000 0.000000
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 13091.1 date: Tue Nov 1 13:52:38 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42718E-07
Largest S eigenvalue : 5.75220E-06
Time after variat. SCF: 13071.2
Time prior to 1st pass: 13071.2
Total DFT energy = -382.822275945339
One electron energy = -1202.957571032135
Coulomb energy = 527.422496016817
Exchange-Corr. energy = -52.047830436865
Nuclear repulsion energy = 344.760629506845
Numeric. integr. density = 58.000003801107
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.204203 -0.213531 0.594496 -0.004575 0.001484 0.000482
2 C -2.619264 -0.052695 0.294658 0.000000 0.000000 0.000000
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 13556.9 date: Tue Nov 1 14:00:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42714E-07
Largest S eigenvalue : 5.77068E-06
Time after variat. SCF: 13536.1
Time prior to 1st pass: 13536.1
Total DFT energy = -382.822269078102
One electron energy = -1203.281753843486
Coulomb energy = 527.581778735624
Exchange-Corr. energy = -52.050731550385
Nuclear repulsion energy = 344.928437580144
Numeric. integr. density = 58.000004522056
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.203531 0.594496 -0.001513 0.005613 0.000100
2 C -2.619264 -0.052695 0.294658 0.000000 0.000000 0.000000
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 14022.8 date: Tue Nov 1 14:08:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42599E-07
Largest S eigenvalue : 5.75907E-06
Time after variat. SCF: 14001.1
Time prior to 1st pass: 14001.1
Total DFT energy = -382.822271247649
One electron energy = -1203.183313856063
Coulomb energy = 527.536263477039
Exchange-Corr. energy = -52.046846177228
Nuclear repulsion energy = 344.871625308602
Numeric. integr. density = 58.000003495222
Total iterative time = 476.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.223531 0.594496 0.001444 -0.005536 -0.000095
2 C -2.619264 -0.052695 0.294658 0.000000 0.000000 0.000000
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 14679.5 date: Tue Nov 1 14:19:07 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42679E-07
Largest S eigenvalue : 5.76352E-06
Time after variat. SCF: 14656.9
Time prior to 1st pass: 14656.9
Total DFT energy = -382.822297788454
One electron energy = -1203.202332282107
Coulomb energy = 527.545898295615
Exchange-Corr. energy = -52.049123681596
Nuclear repulsion energy = 344.883259879633
Numeric. integr. density = 58.000003952610
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.604496 -0.000510 0.000068 0.000278
2 C -2.619264 -0.052695 0.294658 0.000000 0.000000 0.000000
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 15145.2 date: Tue Nov 1 14:26:52 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42664E-07
Largest S eigenvalue : 5.76660E-06
Time after variat. SCF: 15121.9
Time prior to 1st pass: 15121.9
Total DFT energy = -382.822297823927
One electron energy = -1203.267702083737
Coulomb energy = 527.578511689107
Exchange-Corr. energy = -52.049470654876
Nuclear repulsion energy = 344.916363225578
Numeric. integr. density = 58.000004018091
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.584496 0.000483 -0.000134 -0.000274
2 C -2.619264 -0.052695 0.294658 0.000000 0.000000 0.000000
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 15611.1 date: Tue Nov 1 14:34:38 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.40192E-07
Largest S eigenvalue : 5.65436E-06
Time after variat. SCF: 15586.9
Time prior to 1st pass: 15587.0
Total DFT energy = -382.822265595241
One electron energy = -1203.301587004477
Coulomb energy = 527.597265040909
Exchange-Corr. energy = -52.049767224641
Nuclear repulsion energy = 344.931823592968
Numeric. integr. density = 58.000003678036
Total iterative time = 476.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.002706 0.000098 0.000269
2 C -2.609264 -0.052695 0.294658 0.006624 -0.000091 -0.000603
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 16330.4 date: Tue Nov 1 14:46:38 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.45374E-07
Largest S eigenvalue : 5.87554E-06
Time after variat. SCF: 16305.2
Time prior to 1st pass: 16305.3
Total DFT energy = -382.822266647683
One electron energy = -1203.170253535329
Coulomb energy = 527.527872048618
Exchange-Corr. energy = -52.048840823133
Nuclear repulsion energy = 344.868955662162
Numeric. integr. density = 58.000004332058
Total iterative time = 476.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.002787 -0.000129 -0.000281
2 C -2.629264 -0.052695 0.294658 -0.006605 0.000081 0.000591
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 17049.8 date: Tue Nov 1 14:58:37 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.44222E-07
Largest S eigenvalue : 5.75175E-06
Time after variat. SCF: 17023.6
Time prior to 1st pass: 17023.6
Total DFT energy = -382.822264366838
One electron energy = -1203.233792295859
Coulomb energy = 527.561497967702
Exchange-Corr. energy = -52.049304043698
Nuclear repulsion energy = 344.899334005017
Numeric. integr. density = 58.000004107349
Total iterative time = 476.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000426 -0.001086 0.000058
2 C -2.619264 -0.042695 0.294658 0.000026 0.006972 -0.000085
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 17769.2 date: Tue Nov 1 15:10:36 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.40986E-07
Largest S eigenvalue : 5.77469E-06
Time after variat. SCF: 17741.9
Time prior to 1st pass: 17741.9
Total DFT energy = -382.822264361906
One electron energy = -1203.237366470862
Coulomb energy = 527.563369402362
Exchange-Corr. energy = -52.049307854194
Nuclear repulsion energy = 344.901040560788
Numeric. integr. density = 58.000003857908
Total iterative time = 476.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000395 0.001051 -0.000056
2 C -2.619264 -0.062695 0.294658 0.000197 -0.006972 0.000050
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 18488.9 date: Tue Nov 1 15:22:36 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.46005E-07
Largest S eigenvalue : 5.79006E-06
Time after variat. SCF: 18460.4
Time prior to 1st pass: 18460.5
Total DFT energy = -382.822291608213
One electron energy = -1203.226586388357
Coulomb energy = 527.557263292856
Exchange-Corr. energy = -52.049027379091
Nuclear repulsion energy = 344.896058866379
Numeric. integr. density = 58.000004001259
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000262 -0.000022 -0.000390
2 C -2.619264 -0.052695 0.304658 -0.000555 -0.000074 0.001510
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 19017.8 date: Tue Nov 1 15:31:25 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.45480E-07
Largest S eigenvalue : 5.76420E-06
Time after variat. SCF: 18988.3
Time prior to 1st pass: 18988.4
Total DFT energy = -382.822291345507
One electron energy = -1203.242816694776
Coulomb energy = 527.566742702526
Exchange-Corr. energy = -52.049538982881
Nuclear repulsion energy = 344.903321629624
Numeric. integr. density = 58.000003935861
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000291 -0.000014 0.000394
2 C -2.619264 -0.052695 0.284658 0.000674 0.000067 -0.001532
3 C -1.342745 2.234588 0.115073 0.000000 0.000000 0.000000
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 19546.6 date: Tue Nov 1 15:40:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.38761E-07
Largest S eigenvalue : 5.81612E-06
Time after variat. SCF: 19516.3
Time prior to 1st pass: 19516.3
Total DFT energy = -382.822263208765
One electron energy = -1203.299843876393
Coulomb energy = 527.593559136883
Exchange-Corr. energy = -52.049425586313
Nuclear repulsion energy = 344.933447117057
Numeric. integr. density = 58.000004062037
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000430 -0.000460 0.000063
2 C -2.619264 -0.052695 0.294658 -0.001570 -0.000283 0.000108
3 C -1.332745 2.234588 0.115073 0.006848 -0.000283 -0.000637
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 20103.9 date: Tue Nov 1 15:49:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.46648E-07
Largest S eigenvalue : 5.71380E-06
Time after variat. SCF: 20072.8
Time prior to 1st pass: 20072.8
Total DFT energy = -382.822262562802
One electron energy = -1203.171573156581
Coulomb energy = 527.531335795653
Exchange-Corr. energy = -52.049174850648
Nuclear repulsion energy = 344.867149648774
Numeric. integr. density = 58.000003989555
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000407 0.000428 -0.000062
2 C -2.619264 -0.052695 0.294658 0.001696 0.000300 -0.000132
3 C -1.352745 2.234588 0.115073 -0.006850 0.000239 0.000667
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 20661.1 date: Tue Nov 1 15:58:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.47770E-07
Largest S eigenvalue : 5.78769E-06
Time after variat. SCF: 20629.0
Time prior to 1st pass: 20629.0
Total DFT energy = -382.822264094761
One electron energy = -1203.063456522570
Coulomb energy = 527.475628683546
Exchange-Corr. energy = -52.048349844155
Nuclear repulsion energy = 344.813913588418
Numeric. integr. density = 58.000003812213
Total iterative time = 476.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000061 -0.000004 0.000007
2 C -2.619264 -0.052695 0.294658 -0.000993 -0.002783 0.000140
3 C -1.342745 2.244588 0.115073 -0.000429 0.007039 -0.000020
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 21408.7 date: Tue Nov 1 16:11:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.37732E-07
Largest S eigenvalue : 5.74022E-06
Time after variat. SCF: 21375.4
Time prior to 1st pass: 21375.4
Total DFT energy = -382.822263654187
One electron energy = -1203.407632253278
Coulomb energy = 527.649132130632
Exchange-Corr. energy = -52.050246056315
Nuclear repulsion energy = 344.986482524774
Numeric. integr. density = 58.000004235966
Total iterative time = 476.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000035 -0.000030 -0.000005
2 C -2.619264 -0.052695 0.294658 0.001167 0.002848 -0.000171
3 C -1.342745 2.224588 0.115073 0.000200 -0.007095 0.000075
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 22156.5 date: Tue Nov 1 16:23:44 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.46742E-07
Largest S eigenvalue : 5.76680E-06
Time after variat. SCF: 22122.1
Time prior to 1st pass: 22122.1
Total DFT energy = -382.822292725473
One electron energy = -1203.229825614483
Coulomb energy = 527.559681984193
Exchange-Corr. energy = -52.049284606780
Nuclear repulsion energy = 344.897135511597
Numeric. integr. density = 58.000003967439
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000048 0.000037 0.000059
2 C -2.619264 -0.052695 0.294658 0.000191 0.000057 -0.000656
3 C -1.342745 2.234588 0.125073 -0.000719 -0.000085 0.001269
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 22713.6 date: Tue Nov 1 16:33:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.45949E-07
Largest S eigenvalue : 5.77936E-06
Time after variat. SCF: 22678.5
Time prior to 1st pass: 22678.5
Total DFT energy = -382.822293130935
One electron energy = -1203.239841417403
Coulomb energy = 527.564407773777
Exchange-Corr. energy = -52.049265409982
Nuclear repulsion energy = 344.902405922673
Numeric. integr. density = 58.000003979846
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000076 -0.000071 -0.000056
2 C -2.619264 -0.052695 0.294658 -0.000070 -0.000071 0.000634
3 C -1.342745 2.234588 0.105073 0.000606 0.000034 -0.001227
4 C 1.272325 2.270586 -0.187851 0.000000 0.000000 0.000000
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 23270.6 date: Tue Nov 1 16:42:18 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.46494E-07
Largest S eigenvalue : 5.71307E-06
Time after variat. SCF: 23234.7
Time prior to 1st pass: 23234.7
Total DFT energy = -382.822262575176
One electron energy = -1203.176680901551
Coulomb energy = 527.533833636025
Exchange-Corr. energy = -52.049199660395
Nuclear repulsion energy = 344.869784350745
Numeric. integr. density = 58.000003996857
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000036 0.000024 0.000011
2 C -2.619264 -0.052695 0.294658 -0.000188 -0.000852 0.000033
3 C -1.342745 2.234588 0.115073 -0.003268 0.000250 0.000328
4 C 1.282325 2.270586 -0.187851 0.006836 0.000217 -0.000641
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 23846.7 date: Tue Nov 1 16:51:54 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.38908E-07
Largest S eigenvalue : 5.81678E-06
Time after variat. SCF: 23809.9
Time prior to 1st pass: 23809.9
Total DFT energy = -382.822263276916
One electron energy = -1203.294750083933
Coulomb energy = 527.591066398074
Exchange-Corr. energy = -52.049401148200
Nuclear repulsion energy = 344.930821557144
Numeric. integr. density = 58.000004053876
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000010 -0.000060 -0.000009
2 C -2.619264 -0.052695 0.294658 0.000312 0.000852 -0.000057
3 C -1.342745 2.234588 0.115073 0.003268 -0.000296 -0.000302
4 C 1.262325 2.270586 -0.187851 -0.006828 -0.000257 0.000675
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 24422.8 date: Tue Nov 1 17:01:30 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.47880E-07
Largest S eigenvalue : 5.78631E-06
Time after variat. SCF: 24385.1
Time prior to 1st pass: 24385.1
Total DFT energy = -382.822263930983
One electron energy = -1203.061681833638
Coulomb energy = 527.474720993710
Exchange-Corr. energy = -52.048336301334
Nuclear repulsion energy = 344.813033210279
Numeric. integr. density = 58.000003810103
Total iterative time = 476.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000009 -0.000093 0.000003
2 C -2.619264 -0.052695 0.294658 -0.000264 0.000341 0.000022
3 C -1.342745 2.234588 0.115073 -0.000383 -0.001245 0.000069
4 C 1.272325 2.280586 -0.187851 0.000407 0.007067 -0.000114
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 25189.4 date: Tue Nov 1 17:14:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.37628E-07
Largest S eigenvalue : 5.74167E-06
Time after variat. SCF: 25150.5
Time prior to 1st pass: 25150.5
Total DFT energy = -382.822263651581
One electron energy = -1203.409386505851
Coulomb energy = 527.650027273943
Exchange-Corr. energy = -52.050259014463
Nuclear repulsion energy = 344.987354594790
Numeric. integr. density = 58.000004235903
Total iterative time = 476.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000018 0.000059 -0.000000
2 C -2.619264 -0.052695 0.294658 0.000388 -0.000351 -0.000045
3 C -1.342745 2.234588 0.115073 0.000254 0.001198 -0.000025
4 C 1.272325 2.260586 -0.187851 -0.000172 -0.007102 0.000121
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 25956.2 date: Tue Nov 1 17:27:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.45853E-07
Largest S eigenvalue : 5.77883E-06
Time after variat. SCF: 25916.1
Time prior to 1st pass: 25916.1
Total DFT energy = -382.822292814567
One electron energy = -1203.243893471347
Coulomb energy = 527.566377358367
Exchange-Corr. energy = -52.049284629377
Nuclear repulsion energy = 344.904507927789
Numeric. integr. density = 58.000003975201
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000006 -0.000020 0.000068
2 C -2.619264 -0.052695 0.294658 0.000108 0.000099 0.000016
3 C -1.342745 2.234588 0.115073 0.000262 -0.000045 -0.000524
4 C 1.272325 2.270586 -0.177851 -0.000611 -0.000124 0.001260
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 26532.4 date: Tue Nov 1 17:36:39 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.46839E-07
Largest S eigenvalue : 5.76734E-06
Time after variat. SCF: 26491.4
Time prior to 1st pass: 26491.4
Total DFT energy = -382.822293041479
One electron energy = -1203.225772585880
Coulomb energy = 527.557712225837
Exchange-Corr. energy = -52.049265353790
Nuclear repulsion energy = 344.895032672353
Numeric. integr. density = 58.000003962289
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000021 -0.000015 -0.000066
2 C -2.619264 -0.052695 0.294658 0.000016 -0.000106 -0.000039
3 C -1.342745 2.234588 0.115073 -0.000387 -0.000000 0.000570
4 C 1.272325 2.270586 -0.197851 0.000731 0.000088 -0.001239
5 C 2.617717 0.019376 -0.312032 0.000000 0.000000 0.000000
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 27108.3 date: Tue Nov 1 17:46:15 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.45320E-07
Largest S eigenvalue : 5.87584E-06
Time after variat. SCF: 27066.4
Time prior to 1st pass: 27066.4
Total DFT energy = -382.822266719813
One electron energy = -1203.170334941760
Coulomb energy = 527.527917010296
Exchange-Corr. energy = -52.048842073501
Nuclear repulsion energy = 344.868993285152
Numeric. integr. density = 58.000004327878
Total iterative time = 476.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000043 -0.000021 -0.000007
2 C -2.619264 -0.052695 0.294658 0.000034 -0.000006 -0.000014
3 C -1.342745 2.234588 0.115073 -0.000329 0.000282 0.000052
4 C 1.272325 2.270586 -0.187851 -0.001614 0.001091 0.000116
5 C 2.627717 0.019376 -0.312032 0.006595 0.000057 -0.000600
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 27886.8 date: Tue Nov 1 17:59:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.40248E-07
Largest S eigenvalue : 5.65406E-06
Time after variat. SCF: 27843.8
Time prior to 1st pass: 27843.8
Total DFT energy = -382.822265570935
One electron energy = -1203.301510723399
Coulomb energy = 527.597223958494
Exchange-Corr. energy = -52.049766332127
Nuclear repulsion energy = 344.931787526097
Numeric. integr. density = 58.000003682992
Total iterative time = 476.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000069 -0.000015 0.000009
2 C -2.619264 -0.052695 0.294658 0.000086 -0.000000 -0.000009
3 C -1.342745 2.234588 0.115073 0.000213 -0.000327 -0.000010
4 C 1.272325 2.270586 -0.187851 0.001743 -0.001149 -0.000096
5 C 2.607717 0.019376 -0.312032 -0.006624 -0.000063 0.000598
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 28665.4 date: Tue Nov 1 18:12:12 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.44291E-07
Largest S eigenvalue : 5.75480E-06
Time after variat. SCF: 28621.2
Time prior to 1st pass: 28621.2
Total DFT energy = -382.822264387094
One electron energy = -1203.231992147523
Coulomb energy = 527.560553443347
Exchange-Corr. energy = -52.049293403898
Nuclear repulsion energy = 344.898467720979
Numeric. integr. density = 58.000004117142
Total iterative time = 476.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000039 0.000055 0.000003
2 C -2.619264 -0.052695 0.294658 0.000089 -0.000836 -0.000004
3 C -1.342745 2.234588 0.115073 0.000743 0.000353 -0.000076
4 C 1.272325 2.270586 -0.187851 0.000438 -0.002827 -0.000003
5 C 2.617717 0.029376 -0.312032 -0.000056 0.006970 -0.000073
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 29444.4 date: Tue Nov 1 18:25:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.40914E-07
Largest S eigenvalue : 5.77164E-06
Time after variat. SCF: 29399.0
Time prior to 1st pass: 29399.0
Total DFT energy = -382.822264300041
One electron energy = -1203.239162533365
Coulomb energy = 527.564311177047
Exchange-Corr. energy = -52.049318341716
Nuclear repulsion energy = 344.901905397994
Numeric. integr. density = 58.000003849108
Total iterative time = 476.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000010 -0.000091 -0.000000
2 C -2.619264 -0.052695 0.294658 0.000033 0.000830 -0.000019
3 C -1.342745 2.234588 0.115073 -0.000861 -0.000399 0.000119
4 C 1.272325 2.270586 -0.187851 -0.000263 0.002725 0.000018
5 C 2.617717 0.009376 -0.312032 -0.000176 -0.006983 0.000095
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 30222.9 date: Tue Nov 1 18:38:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.45408E-07
Largest S eigenvalue : 5.76445E-06
Time after variat. SCF: 30176.5
Time prior to 1st pass: 30176.5
Total DFT energy = -382.822291410897
One electron energy = -1203.242797388519
Coulomb energy = 527.566704436857
Exchange-Corr. energy = -52.049534308428
Nuclear repulsion energy = 344.903335849194
Numeric. integr. density = 58.000003932189
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000028 -0.000020 -0.000010
2 C -2.619264 -0.052695 0.294658 0.000066 0.000007 -0.000059
3 C -1.342745 2.234588 0.115073 -0.000027 -0.000058 0.000053
4 C 1.272325 2.270586 -0.187851 0.000186 -0.000119 -0.000631
5 C 2.617717 0.019376 -0.302032 -0.000681 -0.000092 0.001526
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 30810.8 date: Tue Nov 1 18:47:58 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.46076E-07
Largest S eigenvalue : 5.78982E-06
Time after variat. SCF: 30763.5
Time prior to 1st pass: 30763.6
Total DFT energy = -382.822291546037
One electron energy = -1203.226605543027
Coulomb energy = 527.557301487943
Exchange-Corr. energy = -52.049032028641
Nuclear repulsion energy = 344.896044537688
Numeric. integr. density = 58.000004004680
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000001 -0.000016 0.000012
2 C -2.619264 -0.052695 0.294658 0.000059 -0.000013 0.000036
3 C -1.342745 2.234588 0.115073 -0.000094 0.000011 -0.000010
4 C 1.272325 2.270586 -0.187851 -0.000063 0.000095 0.000652
5 C 2.617717 0.019376 -0.322032 0.000553 0.000080 -0.001516
6 C 1.334528 -2.271557 -0.131619 0.000000 0.000000 0.000000
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 31398.9 date: Tue Nov 1 18:57:46 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.45960E-07
Largest S eigenvalue : 5.72263E-06
Time after variat. SCF: 31350.7
Time prior to 1st pass: 31350.7
Total DFT energy = -382.822262030277
One electron energy = -1203.170978788196
Coulomb energy = 527.530830734733
Exchange-Corr. energy = -52.049134990305
Nuclear repulsion energy = 344.867021013491
Numeric. integr. density = 58.000003845376
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000036 -0.000069 0.000009
2 C -2.619264 -0.052695 0.294658 -0.000227 0.000800 0.000016
3 C -1.342745 2.234588 0.115073 -0.000441 -0.000244 0.000066
4 C 1.272325 2.270586 -0.187851 0.000632 -0.000255 -0.000044
5 C 2.617717 0.019376 -0.312032 -0.001618 -0.000294 0.000111
6 C 1.344528 -2.271557 -0.131619 0.007000 -0.000342 -0.000648
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 31992.5 date: Tue Nov 1 19:07:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.39543E-07
Largest S eigenvalue : 5.80728E-06
Time after variat. SCF: 31943.3
Time prior to 1st pass: 31943.3
Total DFT energy = -382.822261075117
One electron energy = -1203.300451730683
Coulomb energy = 527.594067503569
Exchange-Corr. energy = -52.049465567681
Nuclear repulsion energy = 344.933588719678
Numeric. integr. density = 58.000004194747
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000009 0.000033 -0.000007
2 C -2.619264 -0.052695 0.294658 0.000353 -0.000813 -0.000039
3 C -1.342745 2.234588 0.115073 0.000322 0.000200 -0.000024
4 C 1.272325 2.270586 -0.187851 -0.000508 0.000224 0.000064
5 C 2.617717 0.019376 -0.312032 0.001480 0.000259 -0.000098
6 C 1.324528 -2.271557 -0.131619 -0.007185 0.000329 0.000689
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 32586.3 date: Tue Nov 1 19:17:33 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.35336E-07
Largest S eigenvalue : 5.74957E-06
Time after variat. SCF: 32536.1
Time prior to 1st pass: 32536.2
Total DFT energy = -382.822261671930
One electron energy = -1203.402265268707
Coulomb energy = 527.643297652134
Exchange-Corr. energy = -52.049996837811
Nuclear repulsion energy = 344.986702782454
Numeric. integr. density = 58.000004225391
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000047 -0.000119 0.000007
2 C -2.619264 -0.052695 0.294658 0.000367 0.000385 -0.000052
3 C -1.342745 2.234588 0.115073 -0.000335 -0.000191 0.000055
4 C 1.272325 2.270586 -0.187851 0.000345 -0.000589 -0.000013
5 C 2.617717 0.019376 -0.312032 -0.001088 -0.002837 0.000154
6 C 1.334528 -2.261557 -0.131619 -0.000339 0.007107 -0.000032
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 33180.0 date: Tue Nov 1 19:27:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.50138E-07
Largest S eigenvalue : 5.77609E-06
Time after variat. SCF: 33128.8
Time prior to 1st pass: 33128.8
Total DFT energy = -382.822261799256
One electron energy = -1203.068738055341
Coulomb energy = 527.481385294261
Exchange-Corr. energy = -52.048592334442
Nuclear repulsion energy = 344.813683296266
Numeric. integr. density = 58.000003824579
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000020 0.000082 -0.000005
2 C -2.619264 -0.052695 0.294658 -0.000243 -0.000390 0.000028
3 C -1.342745 2.234588 0.115073 0.000216 0.000142 -0.000013
4 C 1.272325 2.270586 -0.187851 -0.000217 0.000552 0.000033
5 C 2.617717 0.019376 -0.312032 0.000905 0.002755 -0.000136
6 C 1.334528 -2.281557 -0.131619 0.000385 -0.007103 0.000046
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 33773.6 date: Tue Nov 1 19:37:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.46490E-07
Largest S eigenvalue : 5.77957E-06
Time after variat. SCF: 33721.4
Time prior to 1st pass: 33721.4
Total DFT energy = -382.822292272858
One electron energy = -1203.239907076849
Coulomb energy = 527.564482542644
Exchange-Corr. energy = -52.049271332957
Nuclear repulsion energy = 344.902403594305
Numeric. integr. density = 58.000003988016
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000006 -0.000009 0.000038
2 C -2.619264 -0.052695 0.294658 0.000101 -0.000107 0.000030
3 C -1.342745 2.234588 0.115073 -0.000017 0.000003 -0.000001
4 C 1.272325 2.270586 -0.187851 -0.000001 0.000027 0.000094
5 C 2.617717 0.019376 -0.312032 0.000049 0.000057 -0.000688
6 C 1.334528 -2.271557 -0.121619 -0.000712 -0.000051 0.001366
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 34367.0 date: Tue Nov 1 19:47:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.47000E-07
Largest S eigenvalue : 5.76942E-06
Time after variat. SCF: 34314.0
Time prior to 1st pass: 34314.0
Total DFT energy = -382.822292536771
One electron energy = -1203.229737220064
Coulomb energy = 527.559587019860
Exchange-Corr. energy = -52.049277243639
Nuclear repulsion energy = 344.897134907072
Numeric. integr. density = 58.000003952890
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000022 -0.000026 -0.000036
2 C -2.619264 -0.052695 0.294658 0.000022 0.000101 -0.000053
3 C -1.342745 2.234588 0.115073 -0.000103 -0.000048 0.000044
4 C 1.272325 2.270586 -0.187851 0.000126 -0.000059 -0.000073
5 C 2.617717 0.019376 -0.312032 -0.000178 -0.000062 0.000697
6 C 1.334528 -2.271557 -0.141619 0.000644 0.000044 -0.001338
7 C -1.267078 -2.307358 0.169749 0.000000 0.000000 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 34961.0 date: Tue Nov 1 19:57:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.39764E-07
Largest S eigenvalue : 5.80764E-06
Time after variat. SCF: 34906.9
Time prior to 1st pass: 34906.9
Total DFT energy = -382.822261114933
One electron energy = -1203.295363060902
Coulomb energy = 527.591594211607
Exchange-Corr. energy = -52.049444923757
Nuclear repulsion energy = 344.930952658119
Numeric. integr. density = 58.000004188354
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000440 0.000454 0.000051
2 C -2.619264 -0.052695 0.294658 -0.001524 0.000299 0.000088
3 C -1.342745 2.234588 0.115073 0.000511 0.000251 -0.000040
4 C 1.272325 2.270586 -0.187851 -0.000334 0.000201 0.000051
5 C 2.617717 0.019376 -0.312032 -0.000323 -0.000834 0.000052
6 C 1.334528 -2.271557 -0.131619 -0.003535 0.000279 0.000352
7 C -1.257078 -2.307358 0.169749 0.007167 0.000316 -0.000678
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 35556.6 date: Tue Nov 1 20:07:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.45724E-07
Largest S eigenvalue : 5.72222E-06
Time after variat. SCF: 35501.5
Time prior to 1st pass: 35501.6
Total DFT energy = -382.822262127888
One electron energy = -1203.176081269433
Coulomb energy = 527.533308869972
Exchange-Corr. energy = -52.049155893070
Nuclear repulsion energy = 344.869666164643
Numeric. integr. density = 58.000003850218
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000415 -0.000493 -0.000049
2 C -2.619264 -0.052695 0.294658 0.001654 -0.000332 -0.000113
3 C -1.342745 2.234588 0.115073 -0.000629 -0.000295 0.000082
4 C 1.272325 2.270586 -0.187851 0.000459 -0.000232 -0.000031
5 C 2.617717 0.019376 -0.312032 0.000188 0.000816 -0.000041
6 C 1.334528 -2.271557 -0.131619 0.003344 -0.000291 -0.000308
7 C -1.277078 -2.307358 0.169749 -0.006976 -0.000321 0.000671
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 36152.2 date: Tue Nov 1 20:16:59 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.35257E-07
Largest S eigenvalue : 5.75076E-06
Time after variat. SCF: 36096.3
Time prior to 1st pass: 36096.3
Total DFT energy = -382.822261634076
One electron energy = -1203.403943424745
Coulomb energy = 527.644102940836
Exchange-Corr. energy = -52.049999223158
Nuclear repulsion energy = 344.987578072991
Numeric. integr. density = 58.000004229563
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000134 0.000040 -0.000016
2 C -2.619264 -0.052695 0.294658 0.001123 -0.002796 -0.000105
3 C -1.342745 2.234588 0.115073 -0.000309 -0.000597 0.000059
4 C 1.272325 2.270586 -0.187851 0.000331 -0.000171 -0.000019
5 C 2.617717 0.019376 -0.312032 -0.000390 0.000351 0.000038
6 C 1.334528 -2.271557 -0.131619 -0.000384 -0.001339 0.000065
7 C -1.267078 -2.297358 0.169749 0.000325 0.007121 -0.000111
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 36747.9 date: Tue Nov 1 20:26:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.50229E-07
Largest S eigenvalue : 5.77494E-06
Time after variat. SCF: 36690.9
Time prior to 1st pass: 36690.9
Total DFT energy = -382.822261727569
One electron energy = -1203.067047839459
Coulomb energy = 527.480576002300
Exchange-Corr. energy = -52.048589665802
Nuclear repulsion energy = 344.812799775393
Numeric. integr. density = 58.000003818568
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000161 -0.000077 0.000018
2 C -2.619264 -0.052695 0.294658 -0.000949 0.002723 0.000077
3 C -1.342745 2.234588 0.115073 0.000187 0.000546 -0.000016
4 C 1.272325 2.270586 -0.187851 -0.000207 0.000135 0.000039
5 C 2.617717 0.019376 -0.312032 0.000258 -0.000361 -0.000028
6 C 1.334528 -2.271557 -0.131619 0.000328 0.001329 -0.000039
7 C -1.267078 -2.317358 0.169749 -0.000363 -0.007128 0.000131
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 37343.2 date: Tue Nov 1 20:36:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.47198E-07
Largest S eigenvalue : 5.76974E-06
Time after variat. SCF: 37285.4
Time prior to 1st pass: 37285.4
Total DFT energy = -382.822292369128
One electron energy = -1203.225655929985
Coulomb energy = 527.557624715786
Exchange-Corr. energy = -52.049260853095
Nuclear repulsion energy = 344.894999698165
Numeric. integr. density = 58.000003947972
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000045 -0.000072 0.000058
2 C -2.619264 -0.052695 0.294658 0.000150 -0.000005 -0.000700
3 C -1.342745 2.234588 0.115073 -0.000114 -0.000051 0.000105
4 C 1.272325 2.270586 -0.187851 0.000099 -0.000036 -0.000011
5 C 2.617717 0.019376 -0.312032 -0.000021 0.000094 0.000043
6 C 1.334528 -2.271557 -0.131619 0.000310 -0.000031 -0.000579
7 C -1.267078 -2.307358 0.179749 -0.000649 -0.000118 0.001356
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 37938.7 date: Tue Nov 1 20:46:46 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.46293E-07
Largest S eigenvalue : 5.77926E-06
Time after variat. SCF: 37880.0
Time prior to 1st pass: 37880.0
Total DFT energy = -382.822292440795
One electron energy = -1203.243987280359
Coulomb energy = 527.566444592316
Exchange-Corr. energy = -52.049287696521
Nuclear repulsion energy = 344.904537943769
Numeric. integr. density = 58.000003993330
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000075 0.000036 -0.000055
2 C -2.619264 -0.052695 0.294658 -0.000031 0.000006 0.000678
3 C -1.342745 2.234588 0.115073 -0.000005 0.000005 -0.000062
4 C 1.272325 2.270586 -0.187851 0.000027 0.000005 0.000031
5 C 2.617717 0.019376 -0.312032 -0.000111 -0.000105 -0.000033
6 C 1.334528 -2.271557 -0.131619 -0.000368 0.000018 0.000602
7 C -1.267078 -2.307358 0.159749 0.000724 0.000109 -0.001350
8 O 5.196413 -0.070550 -0.609311 0.000000 0.000000 0.000000
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 38534.4 date: Tue Nov 1 20:56:41 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42716E-07
Largest S eigenvalue : 5.75204E-06
Time after variat. SCF: 38474.8
Time prior to 1st pass: 38474.8
Total DFT energy = -382.822276253929
One electron energy = -1202.956315968546
Coulomb energy = 527.422008363716
Exchange-Corr. energy = -52.047794780267
Nuclear repulsion energy = 344.759826131167
Numeric. integr. density = 58.000003788453
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000138 -0.000016 0.000015
2 C -2.619264 -0.052695 0.294658 0.000140 0.000019 -0.000022
3 C -1.342745 2.234588 0.115073 -0.000030 0.000003 0.000025
4 C 1.272325 2.270586 -0.187851 -0.000334 0.000027 0.000063
5 C 2.617717 0.019376 -0.312032 -0.002845 0.000359 0.000279
6 C 1.334528 -2.271557 -0.131619 -0.000403 -0.000121 0.000065
7 C -1.267078 -2.307358 0.169749 0.000069 -0.000020 0.000004
8 O 5.206413 -0.070550 -0.609311 0.004496 0.001453 -0.000516
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 39130.7 date: Tue Nov 1 21:06:38 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42599E-07
Largest S eigenvalue : 5.77755E-06
Time after variat. SCF: 39070.2
Time prior to 1st pass: 39070.2
Total DFT energy = -382.822276341660
One electron energy = -1203.515667613756
Coulomb energy = 527.703185258524
Exchange-Corr. energy = -52.050809894021
Nuclear repulsion energy = 345.041015907593
Numeric. integr. density = 58.000004256479
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000111 -0.000019 -0.000013
2 C -2.619264 -0.052695 0.294658 -0.000020 -0.000026 -0.000000
3 C -1.342745 2.234588 0.115073 -0.000088 -0.000048 0.000017
4 C 1.272325 2.270586 -0.187851 0.000465 -0.000064 -0.000044
5 C 2.617717 0.019376 -0.312032 0.002820 -0.000374 -0.000283
6 C 1.334528 -2.271557 -0.131619 0.000345 0.000115 -0.000039
7 C -1.267078 -2.307358 0.169749 0.000003 0.000006 0.000003
8 O 5.186413 -0.070550 -0.609311 -0.004580 -0.001437 0.000523
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 39727.1 date: Tue Nov 1 21:16:34 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42715E-07
Largest S eigenvalue : 5.77033E-06
Time after variat. SCF: 39665.7
Time prior to 1st pass: 39665.8
Total DFT energy = -382.822268479016
One electron energy = -1203.274032136300
Coulomb energy = 527.577864958307
Exchange-Corr. energy = -52.050684397503
Nuclear repulsion energy = 344.924583096480
Numeric. integr. density = 58.000004512598
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000020 -0.000020 0.000002
2 C -2.619264 -0.052695 0.294658 0.000053 0.000044 -0.000011
3 C -1.342745 2.234588 0.115073 -0.000143 -0.000087 0.000033
4 C 1.272325 2.270586 -0.187851 0.000523 0.000009 -0.000043
5 C 2.617717 0.019376 -0.312032 -0.000178 -0.001093 0.000028
6 C 1.334528 -2.271557 -0.131619 -0.000538 0.000030 0.000072
7 C -1.267078 -2.307358 0.169749 0.000105 -0.000113 -0.000003
8 O 5.196413 -0.060550 -0.609311 0.001479 0.005715 -0.000251
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 40323.7 date: Tue Nov 1 21:26:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42598E-07
Largest S eigenvalue : 5.75942E-06
Time after variat. SCF: 40261.5
Time prior to 1st pass: 40261.5
Total DFT energy = -382.822271029629
One electron energy = -1203.191115877250
Coulomb energy = 527.540258237714
Exchange-Corr. energy = -52.046898848118
Nuclear repulsion energy = 344.875485458025
Numeric. integr. density = 58.000003502474
Total iterative time = 476.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000011 -0.000016 0.000001
2 C -2.619264 -0.052695 0.294658 0.000057 -0.000071 -0.000010
3 C -1.342745 2.234588 0.115073 0.000003 0.000055 0.000012
4 C 1.272325 2.270586 -0.187851 -0.000373 -0.000042 0.000060
5 C 2.617717 0.019376 -0.312032 0.000090 0.001059 -0.000023
6 C 1.334528 -2.271557 -0.131619 0.000472 -0.000042 -0.000045
7 C -1.267078 -2.307358 0.169749 -0.000027 0.000084 0.000009
8 O 5.196413 -0.080550 -0.609311 -0.001391 -0.005597 0.000235
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 41110.7 date: Tue Nov 1 21:39:38 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42664E-07
Largest S eigenvalue : 5.76645E-06
Time after variat. SCF: 41047.3
Time prior to 1st pass: 41047.4
Total DFT energy = -382.822297812339
One electron energy = -1203.266767722688
Coulomb energy = 527.578181454361
Exchange-Corr. energy = -52.049448617318
Nuclear repulsion energy = 344.915737073306
Numeric. integr. density = 58.000004006804
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000004 -0.000017 -0.000005
2 C -2.619264 -0.052695 0.294658 0.000047 -0.000004 -0.000022
3 C -1.342745 2.234588 0.115073 -0.000055 -0.000029 0.000089
4 C 1.272325 2.270586 -0.187851 0.000110 -0.000022 0.000071
5 C 2.617717 0.019376 -0.312032 0.000217 -0.000035 -0.000383
6 C 1.334528 -2.271557 -0.131619 0.000028 0.000010 0.000069
7 C -1.267078 -2.307358 0.169749 0.000030 0.000001 0.000042
8 O 5.196413 -0.070550 -0.599311 -0.000499 -0.000262 0.000280
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 41707.1 date: Tue Nov 1 21:49:34 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42680E-07
Largest S eigenvalue : 5.76366E-06
Time after variat. SCF: 41642.7
Time prior to 1st pass: 41642.7
Total DFT energy = -382.822297722861
One electron energy = -1203.203267551863
Coulomb energy = 527.546228896684
Exchange-Corr. energy = -52.049145722399
Nuclear repulsion energy = 344.883886654717
Numeric. integr. density = 58.000003963966
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000032 -0.000018 0.000007
2 C -2.619264 -0.052695 0.294658 0.000075 -0.000002 -0.000001
3 C -1.342745 2.234588 0.115073 -0.000063 -0.000018 -0.000047
4 C 1.272325 2.270586 -0.187851 0.000018 -0.000010 -0.000051
5 C 2.617717 0.019376 -0.312032 -0.000368 0.000027 0.000398
6 C 1.334528 -2.271557 -0.131619 -0.000089 -0.000021 -0.000042
7 C -1.267078 -2.307358 0.169749 0.000041 -0.000013 -0.000035
8 O 5.196413 -0.070550 -0.619311 0.000552 0.000233 -0.000288
9 H -5.908090 1.455426 0.654084 0.000000 0.000000 0.000000
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 42303.5 date: Tue Nov 1 21:59:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42401E-07
Largest S eigenvalue : 5.76618E-06
Time after variat. SCF: 42238.2
Time prior to 1st pass: 42238.2
Total DFT energy = -382.822291794956
One electron energy = -1203.270258418455
Coulomb energy = 527.575945244889
Exchange-Corr. energy = -52.049820310809
Nuclear repulsion energy = 344.921841689418
Numeric. integr. density = 58.000004039917
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.001057 0.001317 0.000102
2 C -2.619264 -0.052695 0.294658 -0.000211 0.000457 0.000010
3 C -1.342745 2.234588 0.115073 -0.000030 -0.000016 0.000018
4 C 1.272325 2.270586 -0.187851 0.000056 0.000001 0.000009
5 C 2.617717 0.019376 -0.312032 -0.000065 -0.000015 0.000006
6 C 1.334528 -2.271557 -0.131619 -0.000028 0.000001 0.000015
7 C -1.267078 -2.307358 0.169749 -0.000048 -0.000032 0.000015
8 O 5.196413 -0.070550 -0.609311 0.000041 -0.000002 -0.000006
9 H -5.898090 1.455426 0.654084 0.001335 -0.001767 -0.000127
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 42900.2 date: Tue Nov 1 22:09:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42910E-07
Largest S eigenvalue : 5.76349E-06
Time after variat. SCF: 42834.0
Time prior to 1st pass: 42834.0
Total DFT energy = -382.822291628477
One electron energy = -1203.200602823661
Coulomb energy = 527.548762775287
Exchange-Corr. energy = -52.048756679200
Nuclear repulsion energy = 344.878305099097
Numeric. integr. density = 58.000003943184
Total iterative time = 285.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.001043 -0.001340 -0.000099
2 C -2.619264 -0.052695 0.294658 0.000327 -0.000459 -0.000032
3 C -1.342745 2.234588 0.115073 -0.000086 -0.000028 0.000024
4 C 1.272325 2.270586 -0.187851 0.000070 -0.000032 0.000011
5 C 2.617717 0.019376 -0.312032 -0.000065 0.000003 0.000005
6 C 1.334528 -2.271557 -0.131619 -0.000035 -0.000013 0.000012
7 C -1.267078 -2.307358 0.169749 0.000118 0.000018 -0.000008
8 O 5.196413 -0.070550 -0.609311 0.000009 0.000003 -0.000002
9 H -5.918090 1.455426 0.654084 -0.001368 0.001783 0.000129
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 43496.8 date: Tue Nov 1 22:19:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.43282E-07
Largest S eigenvalue : 5.76033E-06
Time after variat. SCF: 43429.7
Time prior to 1st pass: 43429.7
Total DFT energy = -382.822275249615
One electron energy = -1203.195573169919
Coulomb energy = 527.546142045574
Exchange-Corr. energy = -52.047875224777
Nuclear repulsion energy = 344.875031099508
Numeric. integr. density = 58.000003316649
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.001782 -0.004447 -0.000146
2 C -2.619264 -0.052695 0.294658 0.000073 0.000009 -0.000014
3 C -1.342745 2.234588 0.115073 -0.000093 0.000021 0.000025
4 C 1.272325 2.270586 -0.187851 0.000052 -0.000040 0.000011
5 C 2.617717 0.019376 -0.312032 -0.000068 0.000001 0.000005
6 C 1.334528 -2.271557 -0.131619 -0.000026 0.000010 0.000013
7 C -1.267078 -2.307358 0.169749 0.000034 0.000012 0.000004
8 O 5.196413 -0.070550 -0.609311 0.000010 0.000001 -0.000003
9 H -5.908090 1.465426 0.654084 -0.001751 0.004406 0.000143
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 44093.3 date: Tue Nov 1 22:29:20 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42032E-07
Largest S eigenvalue : 5.76947E-06
Time after variat. SCF: 44025.4
Time prior to 1st pass: 44025.4
Total DFT energy = -382.822274974124
One electron energy = -1203.275614153064
Coulomb energy = 527.578727652682
Exchange-Corr. energy = -52.050726197883
Nuclear repulsion energy = 344.925337724140
Numeric. integr. density = 58.000004695348
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.001892 0.004554 0.000155
2 C -2.619264 -0.052695 0.294658 0.000050 -0.000018 -0.000010
3 C -1.342745 2.234588 0.115073 -0.000025 -0.000065 0.000018
4 C 1.272325 2.270586 -0.187851 0.000074 0.000009 0.000009
5 C 2.617717 0.019376 -0.312032 -0.000062 -0.000013 0.000005
6 C 1.334528 -2.271557 -0.131619 -0.000037 -0.000022 0.000014
7 C -1.267078 -2.307358 0.169749 0.000037 -0.000025 0.000003
8 O 5.196413 -0.070550 -0.609311 0.000040 -0.000000 -0.000006
9 H -5.908090 1.445426 0.654084 0.001811 -0.004515 -0.000147
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 44690.0 date: Tue Nov 1 22:39:17 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42702E-07
Largest S eigenvalue : 5.76486E-06
Time after variat. SCF: 44621.2
Time prior to 1st pass: 44621.2
Total DFT energy = -382.822298949686
One electron energy = -1203.232079477908
Coulomb energy = 527.561221478204
Exchange-Corr. energy = -52.049279074094
Nuclear repulsion energy = 344.897838124112
Numeric. integr. density = 58.000003997247
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000080 -0.000124 -0.000029
2 C -2.619264 -0.052695 0.294658 0.000105 -0.000060 -0.000048
3 C -1.342745 2.234588 0.115073 -0.000062 -0.000021 0.000021
4 C 1.272325 2.270586 -0.187851 0.000063 -0.000021 0.000000
5 C 2.617717 0.019376 -0.312032 -0.000065 -0.000005 0.000009
6 C 1.334528 -2.271557 -0.131619 -0.000031 -0.000004 0.000028
7 C -1.267078 -2.307358 0.169749 0.000047 -0.000006 0.000019
8 O 5.196413 -0.070550 -0.609311 0.000021 0.000002 -0.000005
9 H -5.908090 1.455426 0.664084 -0.000149 0.000178 0.000047
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 45286.6 date: Tue Nov 1 22:49:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42654E-07
Largest S eigenvalue : 5.76504E-06
Time after variat. SCF: 45216.9
Time prior to 1st pass: 45216.9
Total DFT energy = -382.822298990311
One electron energy = -1203.238667682612
Coulomb energy = 527.563494881504
Exchange-Corr. energy = -52.049306760032
Nuclear repulsion energy = 344.902180570828
Numeric. integr. density = 58.000003988235
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000096 0.000062 0.000028
2 C -2.619264 -0.052695 0.294658 0.000016 0.000054 0.000024
3 C -1.342745 2.234588 0.115073 -0.000056 -0.000024 0.000022
4 C 1.272325 2.270586 -0.187851 0.000061 -0.000010 0.000020
5 C 2.617717 0.019376 -0.312032 -0.000067 -0.000007 0.000002
6 C 1.334528 -2.271557 -0.131619 -0.000033 -0.000009 -0.000001
7 C -1.267078 -2.307358 0.169749 0.000022 -0.000007 -0.000011
8 O 5.196413 -0.070550 -0.609311 0.000030 -0.000001 -0.000004
9 H -5.908090 1.455426 0.644084 0.000119 -0.000118 -0.000041
10 H -2.373835 4.000306 0.208955 0.000000 0.000000 0.000000
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 45883.3 date: Tue Nov 1 22:59:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.43465E-07
Largest S eigenvalue : 5.76443E-06
Time after variat. SCF: 45812.6
Time prior to 1st pass: 45812.6
Total DFT energy = -382.822292086057
One electron energy = -1203.258327948705
Coulomb energy = 527.574567697811
Exchange-Corr. energy = -52.050308020786
Nuclear repulsion energy = 344.911776185622
Numeric. integr. density = 58.000004072120
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000022 -0.000015 -0.000008
2 C -2.619264 -0.052695 0.294658 0.000147 -0.000113 -0.000016
3 C -1.342745 2.234588 0.115073 -0.001307 0.001134 0.000114
4 C 1.272325 2.270586 -0.187851 -0.000067 0.000280 0.000023
5 C 2.617717 0.019376 -0.312032 -0.000115 -0.000008 0.000018
6 C 1.334528 -2.271557 -0.131619 -0.000030 -0.000015 0.000012
7 C -1.267078 -2.307358 0.169749 0.000011 -0.000033 0.000013
8 O 5.196413 -0.070550 -0.609311 0.000017 0.000015 -0.000003
9 H -5.908090 1.455426 0.654084 -0.000011 0.000019 0.000002
10 H -2.363835 4.000306 0.208955 0.001327 -0.001277 -0.000122
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 46480.2 date: Tue Nov 1 23:09:07 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.41850E-07
Largest S eigenvalue : 5.76531E-06
Time after variat. SCF: 46408.4
Time prior to 1st pass: 46408.4
Total DFT energy = -382.822292417443
One electron energy = -1203.212524404005
Coulomb energy = 527.550105752016
Exchange-Corr. energy = -52.048266682434
Nuclear repulsion energy = 344.888392916980
Numeric. integr. density = 58.000003849605
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000050 -0.000020 0.000010
2 C -2.619264 -0.052695 0.294658 -0.000024 0.000106 -0.000008
3 C -1.342745 2.234588 0.115073 0.001186 -0.001159 -0.000071
4 C 1.272325 2.270586 -0.187851 0.000191 -0.000310 -0.000002
5 C 2.617717 0.019376 -0.312032 -0.000018 -0.000003 -0.000008
6 C 1.334528 -2.271557 -0.131619 -0.000035 0.000003 0.000015
7 C -1.267078 -2.307358 0.169749 0.000060 0.000021 -0.000005
8 O 5.196413 -0.070550 -0.609311 0.000032 -0.000014 -0.000006
9 H -5.908090 1.455426 0.654084 -0.000009 0.000015 0.000001
10 H -2.383835 4.000306 0.208955 -0.001297 0.001276 0.000094
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 47076.9 date: Tue Nov 1 23:19:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.41509E-07
Largest S eigenvalue : 5.76435E-06
Time after variat. SCF: 47004.2
Time prior to 1st pass: 47004.2
Total DFT energy = -382.822284410402
One electron energy = -1203.188819900061
Coulomb energy = 527.538496102614
Exchange-Corr. energy = -52.047590779342
Nuclear repulsion energy = 344.875630166387
Numeric. integr. density = 58.000003786536
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000016 0.000001 0.000001
2 C -2.619264 -0.052695 0.294658 0.000250 -0.000217 -0.000030
3 C -1.342745 2.234588 0.115073 0.001056 -0.002609 -0.000075
4 C 1.272325 2.270586 -0.187851 0.000074 0.000007 0.000009
5 C 2.617717 0.019376 -0.312032 -0.000068 -0.000012 0.000006
6 C 1.334528 -2.271557 -0.131619 -0.000058 0.000005 0.000016
7 C -1.267078 -2.307358 0.169749 0.000026 -0.000053 0.000006
8 O 5.196413 -0.070550 -0.609311 0.000011 0.000000 -0.000003
9 H -5.908090 1.455426 0.654084 -0.000029 0.000017 0.000004
10 H -2.373835 4.010306 0.208955 -0.001237 0.002768 0.000095
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 47673.6 date: Tue Nov 1 23:29:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.43825E-07
Largest S eigenvalue : 5.76540E-06
Time after variat. SCF: 47600.0
Time prior to 1st pass: 47600.0
Total DFT energy = -382.822284386696
One electron energy = -1203.282236832491
Coulomb energy = 527.586290010216
Exchange-Corr. energy = -52.050997517542
Nuclear repulsion energy = 344.924659953122
Numeric. integr. density = 58.000004177155
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000012 -0.000036 0.000002
2 C -2.619264 -0.052695 0.294658 -0.000129 0.000211 0.000007
3 C -1.342745 2.234588 0.115073 -0.001223 0.002625 0.000122
4 C 1.272325 2.270586 -0.187851 0.000052 -0.000040 0.000011
5 C 2.617717 0.019376 -0.312032 -0.000064 0.000001 0.000004
6 C 1.334528 -2.271557 -0.131619 -0.000006 -0.000017 0.000011
7 C -1.267078 -2.307358 0.169749 0.000044 0.000042 0.000001
8 O 5.196413 -0.070550 -0.609311 0.000039 0.000001 -0.000006
9 H -5.908090 1.455426 0.654084 0.000011 0.000016 -0.000001
10 H -2.373835 3.990306 0.208955 0.001314 -0.002811 -0.000126
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 48270.3 date: Tue Nov 1 23:38:57 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42704E-07
Largest S eigenvalue : 5.76508E-06
Time after variat. SCF: 48195.8
Time prior to 1st pass: 48195.8
Total DFT energy = -382.822298186136
One electron energy = -1203.233396072043
Coulomb energy = 527.561255675820
Exchange-Corr. energy = -52.049192676067
Nuclear repulsion energy = 344.899034886154
Numeric. integr. density = 58.000003970566
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000020 -0.000019 -0.000037
2 C -2.619264 -0.052695 0.294658 0.000046 0.000004 0.000029
3 C -1.342745 2.234588 0.115073 0.000033 -0.000129 -0.000293
4 C 1.272325 2.270586 -0.187851 0.000089 -0.000052 0.000024
5 C 2.617717 0.019376 -0.312032 -0.000052 -0.000008 0.000066
6 C 1.334528 -2.271557 -0.131619 -0.000036 -0.000004 0.000005
7 C -1.267078 -2.307358 0.169749 0.000048 -0.000003 0.000052
8 O 5.196413 -0.070550 -0.609311 0.000025 -0.000001 0.000000
9 H -5.908090 1.455426 0.654084 -0.000009 0.000018 0.000007
10 H -2.373835 4.000306 0.218955 -0.000101 0.000134 0.000215
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 48867.0 date: Tue Nov 1 23:48:54 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42873E-07
Largest S eigenvalue : 5.76497E-06
Time after variat. SCF: 48791.6
Time prior to 1st pass: 48791.6
Total DFT energy = -382.822297922394
One electron energy = -1203.237320639471
Coulomb energy = 527.563359414202
Exchange-Corr. energy = -52.049376891463
Nuclear repulsion energy = 344.901040194338
Numeric. integr. density = 58.000003990546
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000009 -0.000016 0.000039
2 C -2.619264 -0.052695 0.294658 0.000076 -0.000011 -0.000052
3 C -1.342745 2.234588 0.115073 -0.000145 0.000071 0.000333
4 C 1.272325 2.270586 -0.187851 0.000036 0.000021 -0.000004
5 C 2.617717 0.019376 -0.312032 -0.000080 -0.000005 -0.000056
6 C 1.334528 -2.271557 -0.131619 -0.000028 -0.000008 0.000022
7 C -1.267078 -2.307358 0.169749 0.000022 -0.000011 -0.000045
8 O 5.196413 -0.070550 -0.609311 0.000025 0.000002 -0.000009
9 H -5.908090 1.455426 0.654084 -0.000011 0.000016 -0.000004
10 H -2.373835 4.000306 0.198955 0.000122 -0.000100 -0.000240
11 H 2.249239 4.063938 -0.326590 0.000000 0.000000 0.000000
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 49463.8 date: Tue Nov 1 23:58:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.41884E-07
Largest S eigenvalue : 5.76532E-06
Time after variat. SCF: 49387.4
Time prior to 1st pass: 49387.4
Total DFT energy = -382.822292849709
One electron energy = -1203.213954113650
Coulomb energy = 527.550839758696
Exchange-Corr. energy = -52.048318909965
Nuclear repulsion energy = 344.889140415209
Numeric. integr. density = 58.000003855861
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000021 -0.000032 0.000003
2 C -2.619264 -0.052695 0.294658 0.000013 -0.000001 0.000001
3 C -1.342745 2.234588 0.115073 -0.000179 -0.000321 0.000041
4 C 1.272325 2.270586 -0.187851 -0.001116 -0.001107 0.000126
5 C 2.617717 0.019376 -0.312032 0.000021 0.000113 -0.000002
6 C 1.334528 -2.271557 -0.131619 -0.000058 0.000022 0.000022
7 C -1.267078 -2.307358 0.169749 0.000037 0.000002 0.000002
8 O 5.196413 -0.070550 -0.609311 0.000061 -0.000001 -0.000013
9 H -5.908090 1.455426 0.654084 -0.000006 0.000016 0.000001
10 H -2.373835 4.000306 0.208955 0.000022 0.000020 -0.000019
11 H 2.259239 4.063938 -0.326590 0.001220 0.001227 -0.000144
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 50060.6 date: Wed Nov 2 00:08:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.43431E-07
Largest S eigenvalue : 5.76442E-06
Time after variat. SCF: 49983.1
Time prior to 1st pass: 49983.1
Total DFT energy = -382.822292473434
One electron energy = -1203.256889051336
Coulomb energy = 527.573828880018
Exchange-Corr. energy = -52.050255135388
Nuclear repulsion energy = 344.911022833271
Numeric. integr. density = 58.000004066227
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000006 -0.000003 -0.000001
2 C -2.619264 -0.052695 0.294658 0.000110 -0.000005 -0.000024
3 C -1.342745 2.234588 0.115073 0.000061 0.000277 0.000001
4 C 1.272325 2.270586 -0.187851 0.001240 0.001093 -0.000108
5 C 2.617717 0.019376 -0.312032 -0.000154 -0.000125 0.000013
6 C 1.334528 -2.271557 -0.131619 -0.000006 -0.000034 0.000005
7 C -1.267078 -2.307358 0.169749 0.000034 -0.000015 0.000005
8 O 5.196413 -0.070550 -0.609311 -0.000011 0.000003 0.000004
9 H -5.908090 1.455426 0.654084 -0.000014 0.000018 0.000002
10 H -2.373835 4.000306 0.208955 0.000005 0.000001 -0.000008
11 H 2.239239 4.063938 -0.326590 -0.001253 -0.001225 0.000127
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 50657.3 date: Wed Nov 2 00:18:44 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.41487E-07
Largest S eigenvalue : 5.76437E-06
Time after variat. SCF: 50578.9
Time prior to 1st pass: 50578.9
Total DFT energy = -382.822284054033
One electron energy = -1203.188205209613
Coulomb energy = 527.538162827465
Exchange-Corr. energy = -52.047563018068
Nuclear repulsion energy = 344.875321346182
Numeric. integr. density = 58.000003783773
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000001 -0.000018 -0.000000
2 C -2.619264 -0.052695 0.294658 0.000063 -0.000010 -0.000011
3 C -1.342745 2.234588 0.115073 -0.000075 -0.000008 0.000023
4 C 1.272325 2.270586 -0.187851 -0.001007 -0.002662 0.000167
5 C 2.617717 0.019376 -0.312032 -0.000246 -0.000221 0.000030
6 C 1.334528 -2.271557 -0.131619 -0.000022 -0.000051 0.000014
7 C -1.267078 -2.307358 0.169749 0.000060 0.000005 0.000000
8 O 5.196413 -0.070550 -0.609311 0.000028 0.000019 -0.000006
9 H -5.908090 1.455426 0.654084 -0.000007 0.000018 0.000001
10 H -2.373835 4.000306 0.208955 0.000006 0.000029 -0.000013
11 H 2.249239 4.073938 -0.326590 0.001185 0.002835 -0.000186
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 51255.3 date: Wed Nov 2 00:28:42 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.43847E-07
Largest S eigenvalue : 5.76538E-06
Time after variat. SCF: 51176.0
Time prior to 1st pass: 51176.0
Total DFT energy = -382.822284010731
One electron energy = -1203.282860885103
Coulomb energy = 527.586628754132
Exchange-Corr. energy = -52.051025945402
Nuclear repulsion energy = 344.924974065643
Numeric. integr. density = 58.000004179434
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000027 -0.000017 0.000003
2 C -2.619264 -0.052695 0.294658 0.000061 0.000003 -0.000013
3 C -1.342745 2.234588 0.115073 -0.000045 -0.000038 0.000020
4 C 1.272325 2.270586 -0.187851 0.001180 0.002695 -0.000154
5 C 2.617717 0.019376 -0.312032 0.000115 0.000211 -0.000019
6 C 1.334528 -2.271557 -0.131619 -0.000042 0.000042 0.000013
7 C -1.267078 -2.307358 0.169749 0.000010 -0.000018 0.000007
8 O 5.196413 -0.070550 -0.609311 0.000022 -0.000018 -0.000003
9 H -5.908090 1.455426 0.654084 -0.000011 0.000016 0.000002
10 H -2.373835 4.000306 0.208955 0.000022 -0.000008 -0.000013
11 H 2.249239 4.053938 -0.326590 -0.001266 -0.002882 0.000173
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 51852.1 date: Wed Nov 2 00:38:39 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42889E-07
Largest S eigenvalue : 5.76496E-06
Time after variat. SCF: 51771.8
Time prior to 1st pass: 51771.9
Total DFT energy = -382.822298112604
One electron energy = -1203.238481989003
Coulomb energy = 527.563945787667
Exchange-Corr. energy = -52.049418763679
Nuclear repulsion energy = 344.901656852410
Numeric. integr. density = 58.000003996057
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000014 -0.000016 0.000006
2 C -2.619264 -0.052695 0.294658 0.000075 -0.000001 0.000050
3 C -1.342745 2.234588 0.115073 -0.000035 0.000015 0.000034
4 C 1.272325 2.270586 -0.187851 0.000173 0.000139 -0.000308
5 C 2.617717 0.019376 -0.312032 -0.000075 -0.000009 0.000045
6 C 1.334528 -2.271557 -0.131619 -0.000020 -0.000006 0.000062
7 C -1.267078 -2.307358 0.169749 0.000031 -0.000009 -0.000005
8 O 5.196413 -0.070550 -0.609311 0.000019 0.000000 -0.000042
9 H -5.908090 1.455426 0.654084 -0.000010 0.000017 0.000001
10 H -2.373835 4.000306 0.208955 0.000009 0.000007 -0.000051
11 H 2.249239 4.063938 -0.316590 -0.000152 -0.000169 0.000224
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 52448.8 date: Wed Nov 2 00:48:36 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42689E-07
Largest S eigenvalue : 5.76508E-06
Time after variat. SCF: 52367.7
Time prior to 1st pass: 52367.7
Total DFT energy = -382.822297911207
One electron energy = -1203.232235363766
Coulomb energy = 527.560669514074
Exchange-Corr. energy = -52.049150851720
Nuclear repulsion energy = 344.898418790204
Numeric. integr. density = 58.000003964868
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000014 -0.000019 -0.000004
2 C -2.619264 -0.052695 0.294658 0.000048 -0.000007 -0.000073
3 C -1.342745 2.234588 0.115073 -0.000084 -0.000059 0.000008
4 C 1.272325 2.270586 -0.187851 -0.000055 -0.000183 0.000331
5 C 2.617717 0.019376 -0.312032 -0.000057 -0.000003 -0.000035
6 C 1.334528 -2.271557 -0.131619 -0.000044 -0.000005 -0.000035
7 C -1.267078 -2.307358 0.169749 0.000039 -0.000004 0.000012
8 O 5.196413 -0.070550 -0.609311 0.000032 0.000001 0.000033
9 H -5.908090 1.455426 0.654084 -0.000009 0.000017 0.000002
10 H -2.373835 4.000306 0.208955 0.000019 0.000014 0.000024
11 H 2.249239 4.063938 -0.336590 0.000125 0.000201 -0.000246
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000000 0.000000
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 53046.9 date: Wed Nov 2 00:58:34 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42385E-07
Largest S eigenvalue : 5.76557E-06
Time after variat. SCF: 52964.7
Time prior to 1st pass: 52964.7
Total DFT energy = -382.822291999430
One electron energy = -1203.212947473165
Coulomb energy = 527.550895238595
Exchange-Corr. energy = -52.048294768186
Nuclear repulsion energy = 344.888055003326
Numeric. integr. density = 58.000003814626
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000019 -0.000001 0.000002
2 C -2.619264 -0.052695 0.294658 0.000021 -0.000002 0.000001
3 C -1.342745 2.234588 0.115073 -0.000054 -0.000032 0.000020
4 C 1.272325 2.270586 -0.187851 0.000029 -0.000037 0.000020
5 C 2.617717 0.019376 -0.312032 0.000041 -0.000117 0.000001
6 C 1.334528 -2.271557 -0.131619 -0.001341 0.001199 0.000108
7 C -1.267078 -2.307358 0.169749 -0.000093 0.000276 0.000017
8 O 5.196413 -0.070550 -0.609311 0.000049 0.000010 -0.000011
9 H -5.908090 1.455426 0.654084 -0.000011 0.000012 0.000002
10 H -2.373835 4.000306 0.208955 0.000021 -0.000002 -0.000014
11 H 2.249239 4.063938 -0.326590 -0.000014 -0.000007 -0.000010
12 H 2.405753 -4.013262 -0.230484 0.001366 -0.001309 -0.000118
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 53643.7 date: Wed Nov 2 01:08:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42939E-07
Largest S eigenvalue : 5.76418E-06
Time after variat. SCF: 53560.6
Time prior to 1st pass: 53560.6
Total DFT energy = -382.822291952222
One electron energy = -1203.257914488224
Coulomb energy = 527.573786668169
Exchange-Corr. energy = -52.050280731027
Nuclear repulsion energy = 344.912116598860
Numeric. integr. density = 58.000004149166
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000009 -0.000035 0.000001
2 C -2.619264 -0.052695 0.294658 0.000101 -0.000005 -0.000024
3 C -1.342745 2.234588 0.115073 -0.000065 -0.000013 0.000023
4 C 1.272325 2.270586 -0.187851 0.000096 0.000006 0.000001
5 C 2.617717 0.019376 -0.312032 -0.000173 0.000106 0.000010
6 C 1.334528 -2.271557 -0.131619 0.001279 -0.001234 -0.000082
7 C -1.267078 -2.307358 0.169749 0.000166 -0.000291 -0.000011
8 O 5.196413 -0.070550 -0.609311 0.000002 -0.000009 0.000002
9 H -5.908090 1.455426 0.654084 -0.000008 0.000022 0.000001
10 H -2.373835 4.000306 0.208955 0.000007 0.000024 -0.000012
11 H 2.249239 4.063938 -0.326590 -0.000019 0.000028 -0.000010
12 H 2.385753 -4.013262 -0.230484 -0.001364 0.001372 0.000105
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 54240.5 date: Wed Nov 2 01:18:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.43856E-07
Largest S eigenvalue : 5.76394E-06
Time after variat. SCF: 54156.5
Time prior to 1st pass: 54156.5
Total DFT energy = -382.822284014500
One electron energy = -1203.281245006209
Coulomb energy = 527.585191096435
Exchange-Corr. energy = -52.050914092261
Nuclear repulsion energy = 344.924683987535
Numeric. integr. density = 58.000004249005
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000023 -0.000020 0.000002
2 C -2.619264 -0.052695 0.294658 0.000048 -0.000016 -0.000009
3 C -1.342745 2.234588 0.115073 -0.000087 -0.000008 0.000024
4 C 1.272325 2.270586 -0.187851 0.000062 -0.000067 0.000012
5 C 2.617717 0.019376 -0.312032 0.000130 -0.000221 -0.000014
6 C 1.334528 -2.271557 -0.131619 0.001192 -0.002676 -0.000096
7 C -1.267078 -2.307358 0.169749 0.000044 0.000030 0.000002
8 O 5.196413 -0.070550 -0.609311 0.000012 0.000022 -0.000004
9 H -5.908090 1.455426 0.654084 -0.000015 0.000025 0.000002
10 H -2.373835 4.000306 0.208955 0.000003 0.000032 -0.000012
11 H 2.249239 4.063938 -0.326590 -0.000007 0.000012 -0.000011
12 H 2.395753 -4.003262 -0.230484 -0.001362 0.002848 0.000114
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 54837.4 date: Wed Nov 2 01:28:24 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.41464E-07
Largest S eigenvalue : 5.76582E-06
Time after variat. SCF: 54752.5
Time prior to 1st pass: 54752.5
Total DFT energy = -382.822284636094
One electron energy = -1203.189805889601
Coulomb energy = 527.539590233711
Exchange-Corr. energy = -52.047673241269
Nuclear repulsion energy = 344.875604261065
Numeric. integr. density = 58.000003711971
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000005 -0.000015 -0.000000
2 C -2.619264 -0.052695 0.294658 0.000073 0.000008 -0.000014
3 C -1.342745 2.234588 0.115073 -0.000033 -0.000037 0.000019
4 C 1.272325 2.270586 -0.187851 0.000063 0.000039 0.000009
5 C 2.617717 0.019376 -0.312032 -0.000261 0.000206 0.000024
6 C 1.334528 -2.271557 -0.131619 -0.001207 0.002602 0.000119
7 C -1.267078 -2.307358 0.169749 0.000028 -0.000042 0.000005
8 O 5.196413 -0.070550 -0.609311 0.000037 -0.000021 -0.000005
9 H -5.908090 1.455426 0.654084 -0.000004 0.000009 0.000001
10 H -2.373835 4.000306 0.208955 0.000024 -0.000010 -0.000014
11 H 2.249239 4.063938 -0.326590 -0.000026 0.000009 -0.000009
12 H 2.395753 -4.023262 -0.230484 0.001319 -0.002749 -0.000125
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 55434.2 date: Wed Nov 2 01:38:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42750E-07
Largest S eigenvalue : 5.76503E-06
Time after variat. SCF: 55348.3
Time prior to 1st pass: 55348.3
Total DFT energy = -382.822297999924
One electron energy = -1203.237300399463
Coulomb energy = 527.563286630381
Exchange-Corr. energy = -52.049374530569
Nuclear repulsion energy = 344.901090299727
Numeric. integr. density = 58.000003998054
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000014 -0.000020 0.000004
2 C -2.619264 -0.052695 0.294658 0.000074 -0.000007 0.000059
3 C -1.342745 2.234588 0.115073 -0.000064 -0.000021 0.000014
4 C 1.272325 2.270586 -0.187851 0.000077 -0.000013 0.000054
5 C 2.617717 0.019376 -0.312032 -0.000080 0.000001 0.000060
6 C 1.334528 -2.271557 -0.131619 0.000056 -0.000110 -0.000341
7 C -1.267078 -2.307358 0.169749 0.000063 -0.000041 0.000027
8 O 5.196413 -0.070550 -0.609311 0.000020 -0.000002 -0.000035
9 H -5.908090 1.455426 0.654084 -0.000010 0.000019 0.000001
10 H -2.373835 4.000306 0.208955 0.000011 0.000015 -0.000017
11 H 2.249239 4.063938 -0.326590 -0.000016 0.000015 -0.000010
12 H 2.395753 -4.013262 -0.220484 -0.000109 0.000139 0.000244
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 56030.9 date: Wed Nov 2 01:48:18 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42725E-07
Largest S eigenvalue : 5.76517E-06
Time after variat. SCF: 55944.0
Time prior to 1st pass: 55944.1
Total DFT energy = -382.822297848615
One electron energy = -1203.233412198296
Coulomb energy = 527.561324846249
Exchange-Corr. energy = -52.049194648432
Nuclear repulsion energy = 344.898984151864
Numeric. integr. density = 58.000003966318
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000014 -0.000015 -0.000002
2 C -2.619264 -0.052695 0.294658 0.000047 -0.000001 -0.000082
3 C -1.342745 2.234588 0.115073 -0.000055 -0.000024 0.000028
4 C 1.272325 2.270586 -0.187851 0.000049 -0.000018 -0.000034
5 C 2.617717 0.019376 -0.312032 -0.000052 -0.000014 -0.000050
6 C 1.334528 -2.271557 -0.131619 -0.000128 0.000110 0.000370
7 C -1.267078 -2.307358 0.169749 0.000008 0.000028 -0.000020
8 O 5.196413 -0.070550 -0.609311 0.000030 0.000002 0.000026
9 H -5.908090 1.455426 0.654084 -0.000009 0.000015 0.000003
10 H -2.373835 4.000306 0.208955 0.000017 0.000007 -0.000009
11 H 2.249239 4.063938 -0.326590 -0.000017 0.000006 -0.000009
12 H 2.395753 -4.013262 -0.240484 0.000122 -0.000113 -0.000262
13 H -2.275116 -4.077528 0.310580 0.000000 0.000000 0.000000
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 56629.9 date: Wed Nov 2 01:58:17 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42902E-07
Largest S eigenvalue : 5.76420E-06
Time after variat. SCF: 56541.8
Time prior to 1st pass: 56541.9
Total DFT energy = -382.822292397410
One electron energy = -1203.256509271082
Coulomb energy = 527.573082050635
Exchange-Corr. energy = -52.050230244429
Nuclear repulsion energy = 344.911365067466
Numeric. integr. density = 58.000004141022
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000009 -0.000027 -0.000005
2 C -2.619264 -0.052695 0.294658 0.000170 0.000118 -0.000020
3 C -1.342745 2.234588 0.115073 -0.000094 -0.000001 0.000030
4 C 1.272325 2.270586 -0.187851 0.000067 -0.000006 0.000009
5 C 2.617717 0.019376 -0.312032 -0.000105 -0.000008 0.000018
6 C 1.334528 -2.271557 -0.131619 -0.000154 -0.000295 0.000035
7 C -1.267078 -2.307358 0.169749 -0.001202 -0.001188 0.000124
8 O 5.196413 -0.070550 -0.609311 0.000021 -0.000017 -0.000003
9 H -5.908090 1.455426 0.654084 -0.000010 0.000018 0.000001
10 H -2.373835 4.000306 0.208955 0.000016 0.000028 -0.000014
11 H 2.249239 4.063938 -0.326590 -0.000010 0.000023 -0.000011
12 H 2.395753 -4.013262 -0.230484 0.000012 0.000028 -0.000014
13 H -2.265116 -4.077528 0.310580 0.001282 0.001325 -0.000148
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 57226.8 date: Wed Nov 2 02:08:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42422E-07
Largest S eigenvalue : 5.76554E-06
Time after variat. SCF: 57137.7
Time prior to 1st pass: 57137.7
Total DFT energy = -382.822292410598
One electron energy = -1203.214343349491
Coulomb energy = 527.551594959536
Exchange-Corr. energy = -52.048344590661
Nuclear repulsion energy = 344.888800570017
Numeric. integr. density = 58.000003822719
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000037 -0.000008 0.000007
2 C -2.619264 -0.052695 0.294658 -0.000048 -0.000124 -0.000003
3 C -1.342745 2.234588 0.115073 -0.000025 -0.000045 0.000012
4 C 1.272325 2.270586 -0.187851 0.000058 -0.000025 0.000012
5 C 2.617717 0.019376 -0.312032 -0.000025 -0.000004 -0.000008
6 C 1.334528 -2.271557 -0.131619 0.000088 0.000280 -0.000007
7 C -1.267078 -2.307358 0.169749 0.001274 0.001155 -0.000115
8 O 5.196413 -0.070550 -0.609311 0.000029 0.000018 -0.000006
9 H -5.908090 1.455426 0.654084 -0.000009 0.000016 0.000002
10 H -2.373835 4.000306 0.208955 0.000012 -0.000006 -0.000013
11 H 2.249239 4.063938 -0.326590 -0.000023 -0.000002 -0.000008
12 H 2.395753 -4.013262 -0.230484 -0.000007 0.000011 -0.000001
13 H -2.285116 -4.077528 0.310580 -0.001288 -0.001258 0.000129
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 57823.7 date: Wed Nov 2 02:18:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.43863E-07
Largest S eigenvalue : 5.76392E-06
Time after variat. SCF: 57733.5
Time prior to 1st pass: 57733.5
Total DFT energy = -382.822283590963
One electron energy = -1203.281861994196
Coulomb energy = 527.585512927467
Exchange-Corr. energy = -52.050942173411
Nuclear repulsion energy = 344.925007649176
Numeric. integr. density = 58.000004253270
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000002 0.000003 -0.000001
2 C -2.619264 -0.052695 0.294658 -0.000125 -0.000220 0.000014
3 C -1.342745 2.234588 0.115073 -0.000058 -0.000073 0.000022
4 C 1.272325 2.270586 -0.187851 0.000089 -0.000000 0.000007
5 C 2.617717 0.019376 -0.312032 -0.000053 -0.000018 0.000005
6 C 1.334528 -2.271557 -0.131619 -0.000044 0.000022 0.000015
7 C -1.267078 -2.307358 0.169749 -0.001143 -0.002744 0.000173
8 O 5.196413 -0.070550 -0.609311 0.000034 -0.000002 -0.000005
9 H -5.908090 1.455426 0.654084 -0.000010 0.000022 0.000002
10 H -2.373835 4.000306 0.208955 0.000004 0.000013 -0.000012
11 H 2.249239 4.063938 -0.326590 -0.000006 0.000032 -0.000011
12 H 2.395753 -4.013262 -0.230484 -0.000003 0.000034 -0.000008
13 H -2.275116 -4.067528 0.310580 0.001312 0.002926 -0.000197
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 58420.6 date: Wed Nov 2 02:28:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.41457E-07
Largest S eigenvalue : 5.76584E-06
Time after variat. SCF: 58329.4
Time prior to 1st pass: 58329.4
Total DFT energy = -382.822284290574
One electron energy = -1203.189198989152
Coulomb energy = 527.539274564764
Exchange-Corr. energy = -52.047645886902
Nuclear repulsion energy = 344.875286020716
Numeric. integr. density = 58.000003710658
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000026 -0.000039 0.000003
2 C -2.619264 -0.052695 0.294658 0.000246 0.000211 -0.000037
3 C -1.342745 2.234588 0.115073 -0.000061 0.000031 0.000020
4 C 1.272325 2.270586 -0.187851 0.000036 -0.000031 0.000013
5 C 2.617717 0.019376 -0.312032 -0.000078 0.000005 0.000005
6 C 1.334528 -2.271557 -0.131619 -0.000020 -0.000033 0.000012
7 C -1.267078 -2.307358 0.169749 0.001166 0.002665 -0.000159
8 O 5.196413 -0.070550 -0.609311 0.000016 0.000003 -0.000003
9 H -5.908090 1.455426 0.654084 -0.000009 0.000012 0.000002
10 H -2.373835 4.000306 0.208955 0.000024 0.000009 -0.000014
11 H 2.249239 4.063938 -0.326590 -0.000026 -0.000011 -0.000008
12 H 2.395753 -4.013262 -0.230484 0.000008 0.000006 -0.000008
13 H -2.275116 -4.087528 0.310580 -0.001272 -0.002817 0.000174
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 59017.4 date: Wed Nov 2 02:38:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42690E-07
Largest S eigenvalue : 5.76518E-06
Time after variat. SCF: 58925.2
Time prior to 1st pass: 58925.2
Total DFT energy = -382.822297964898
One electron energy = -1203.232333536875
Coulomb energy = 527.560803156093
Exchange-Corr. energy = -52.049157827107
Nuclear repulsion energy = 344.898390242990
Numeric. integr. density = 58.000003959894
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000020 -0.000017 -0.000030
2 C -2.619264 -0.052695 0.294658 0.000052 -0.000005 0.000043
3 C -1.342745 2.234588 0.115073 -0.000045 -0.000022 0.000066
4 C 1.272325 2.270586 -0.187851 0.000058 -0.000018 0.000003
5 C 2.617717 0.019376 -0.312032 -0.000052 -0.000001 0.000076
6 C 1.334528 -2.271557 -0.131619 -0.000005 0.000029 0.000036
7 C -1.267078 -2.307358 0.169749 0.000155 0.000167 -0.000360
8 O 5.196413 -0.070550 -0.609311 0.000025 0.000003 -0.000002
9 H -5.908090 1.455426 0.654084 -0.000010 0.000015 -0.000005
10 H -2.373835 4.000306 0.208955 0.000014 0.000007 -0.000014
11 H 2.249239 4.063938 -0.326590 -0.000019 0.000005 -0.000014
12 H 2.395753 -4.013262 -0.230484 -0.000003 0.000016 -0.000051
13 H -2.275116 -4.077528 0.320580 -0.000149 -0.000176 0.000254
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 59614.1 date: Wed Nov 2 02:48:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42784E-07
Largest S eigenvalue : 5.76502E-06
Time after variat. SCF: 59521.0
Time prior to 1st pass: 59521.0
Total DFT energy = -382.822297799812
One electron energy = -1203.238379618181
Coulomb energy = 527.563808458597
Exchange-Corr. energy = -52.049411392540
Nuclear repulsion energy = 344.901684752312
Numeric. integr. density = 58.000004004518
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000008 -0.000018 0.000032
2 C -2.619264 -0.052695 0.294658 0.000070 -0.000003 -0.000066
3 C -1.342745 2.234588 0.115073 -0.000074 -0.000023 -0.000023
4 C 1.272325 2.270586 -0.187851 0.000068 -0.000013 0.000017
5 C 2.617717 0.019376 -0.312032 -0.000079 -0.000011 -0.000065
6 C 1.334528 -2.271557 -0.131619 -0.000059 -0.000041 -0.000009
7 C -1.267078 -2.307358 0.169749 -0.000078 -0.000168 0.000364
8 O 5.196413 -0.070550 -0.609311 0.000025 -0.000002 -0.000007
9 H -5.908090 1.455426 0.654084 -0.000010 0.000018 0.000008
10 H -2.373835 4.000306 0.208955 0.000013 0.000015 -0.000013
11 H 2.249239 4.063938 -0.326590 -0.000014 0.000016 -0.000006
12 H 2.395753 -4.013262 -0.230484 0.000008 0.000023 0.000036
13 H -2.275116 -4.077528 0.300580 0.000135 0.000208 -0.000267
14 H 5.859342 1.617310 -0.709871 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 60211.7 date: Wed Nov 2 02:57:59 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42891E-07
Largest S eigenvalue : 5.76363E-06
Time after variat. SCF: 60117.6
Time prior to 1st pass: 60117.6
Total DFT energy = -382.822292280455
One electron energy = -1203.201894807177
Coulomb energy = 527.549340752798
Exchange-Corr. energy = -52.048810557868
Nuclear repulsion energy = 344.879072331792
Numeric. integr. density = 58.000003963627
Total iterative time = 285.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000002 -0.000015 -0.000001
2 C -2.619264 -0.052695 0.294658 0.000060 0.000005 -0.000011
3 C -1.342745 2.234588 0.115073 -0.000067 -0.000039 0.000021
4 C 1.272325 2.270586 -0.187851 0.000088 -0.000022 0.000007
5 C 2.617717 0.019376 -0.312032 -0.000318 -0.000469 0.000037
6 C 1.334528 -2.271557 -0.131619 -0.000115 0.000016 0.000025
7 C -1.267078 -2.307358 0.169749 0.000039 -0.000014 0.000005
8 O 5.196413 -0.070550 -0.609311 -0.000939 -0.001214 0.000121
9 H -5.908090 1.455426 0.654084 -0.000010 0.000015 0.000002
10 H -2.373835 4.000306 0.208955 0.000020 0.000006 -0.000014
11 H 2.249239 4.063938 -0.326590 -0.000019 0.000027 -0.000009
12 H 2.395753 -4.013262 -0.230484 0.000008 0.000013 -0.000009
13 H -2.275116 -4.077528 0.310580 -0.000004 0.000027 -0.000008
14 H 5.869342 1.617310 -0.709871 0.001255 0.001665 -0.000165
atom: 14 xyz: 1(-) wall time: 60808.4 date: Wed Nov 2 03:07:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42419E-07
Largest S eigenvalue : 5.76604E-06
Time after variat. SCF: 60713.2
Time prior to 1st pass: 60713.2
Total DFT energy = -382.822292277742
One electron energy = -1203.268948037207
Coulomb energy = 527.575355892890
Exchange-Corr. energy = -52.049765083146
Nuclear repulsion energy = 344.921064949720
Numeric. integr. density = 58.000004019038
Total iterative time = 285.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000030 -0.000021 0.000003
2 C -2.619264 -0.052695 0.294658 0.000061 -0.000012 -0.000012
3 C -1.342745 2.234588 0.115073 -0.000053 -0.000006 0.000021
4 C 1.272325 2.270586 -0.187851 0.000034 -0.000008 0.000013
5 C 2.617717 0.019376 -0.312032 0.000192 0.000462 -0.000028
6 C 1.334528 -2.271557 -0.131619 0.000052 -0.000029 0.000002
7 C -1.267078 -2.307358 0.169749 0.000031 0.000001 0.000002
8 O 5.196413 -0.070550 -0.609311 0.000975 0.001222 -0.000130
9 H -5.908090 1.455426 0.654084 -0.000010 0.000019 0.000002
10 H -2.373835 4.000306 0.208955 0.000007 0.000016 -0.000012
11 H 2.249239 4.063938 -0.326590 -0.000014 -0.000006 -0.000011
12 H 2.395753 -4.013262 -0.230484 -0.000003 0.000025 -0.000006
13 H -2.275116 -4.077528 0.310580 -0.000003 0.000018 -0.000008
14 H 5.849342 1.617310 -0.709871 -0.001239 -0.001683 0.000163
atom: 14 xyz: 2(+) wall time: 61405.2 date: Wed Nov 2 03:17:52 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.43289E-07
Largest S eigenvalue : 5.76029E-06
Time after variat. SCF: 61309.2
Time prior to 1st pass: 61309.2
Total DFT energy = -382.822274938226
One electron energy = -1203.194593048451
Coulomb energy = 527.545725958640
Exchange-Corr. energy = -52.047853891574
Nuclear repulsion energy = 344.874446043159
Numeric. integr. density = 58.000003315454
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 0.000001 -0.000017 -0.000001
2 C -2.619264 -0.052695 0.294658 0.000064 0.000003 -0.000012
3 C -1.342745 2.234588 0.115073 -0.000049 -0.000047 0.000020
4 C 1.272325 2.270586 -0.187851 0.000096 0.000029 0.000006
5 C 2.617717 0.019376 -0.312032 -0.000085 -0.000006 0.000007
6 C 1.334528 -2.271557 -0.131619 -0.000034 0.000013 0.000014
7 C -1.267078 -2.307358 0.169749 0.000029 0.000009 0.000004
8 O 5.196413 -0.070550 -0.609311 -0.001663 -0.004510 0.000254
9 H -5.908090 1.455426 0.654084 -0.000007 0.000014 0.000001
10 H -2.373835 4.000306 0.208955 0.000020 0.000002 -0.000014
11 H 2.249239 4.063938 -0.326590 -0.000026 -0.000005 -0.000008
12 H 2.395753 -4.013262 -0.230484 0.000012 0.000012 -0.000009
13 H -2.275116 -4.077528 0.310580 -0.000002 0.000023 -0.000009
14 H 5.859342 1.627310 -0.709871 0.001643 0.004480 -0.000254
atom: 14 xyz: 2(-) wall time: 62002.1 date: Wed Nov 2 03:27:49 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42026E-07
Largest S eigenvalue : 5.76950E-06
Time after variat. SCF: 61904.9
Time prior to 1st pass: 61905.0
Total DFT energy = -382.822274255922
One electron energy = -1203.276604033378
Coulomb energy = 527.579145966115
Exchange-Corr. energy = -52.050747596050
Nuclear repulsion energy = 344.925931407390
Numeric. integr. density = 58.000004696264
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000029 -0.000019 0.000003
2 C -2.619264 -0.052695 0.294658 0.000057 -0.000010 -0.000011
3 C -1.342745 2.234588 0.115073 -0.000072 0.000002 0.000022
4 C 1.272325 2.270586 -0.187851 0.000029 -0.000059 0.000015
5 C 2.617717 0.019376 -0.312032 -0.000047 -0.000008 0.000004
6 C 1.334528 -2.271557 -0.131619 -0.000031 -0.000025 0.000013
7 C -1.267078 -2.307358 0.169749 0.000041 -0.000022 0.000003
8 O 5.196413 -0.070550 -0.609311 0.001792 0.004660 -0.000275
9 H -5.908090 1.455426 0.654084 -0.000011 0.000019 0.000002
10 H -2.373835 4.000306 0.208955 0.000008 0.000019 -0.000013
11 H 2.249239 4.063938 -0.326590 -0.000007 0.000027 -0.000011
12 H 2.395753 -4.013262 -0.230484 -0.000007 0.000027 -0.000007
13 H -2.275116 -4.077528 0.310580 -0.000006 0.000021 -0.000008
14 H 5.859342 1.607310 -0.709871 -0.001717 -0.004633 0.000263
atom: 14 xyz: 3(+) wall time: 62598.9 date: Wed Nov 2 03:37:46 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42643E-07
Largest S eigenvalue : 5.76514E-06
Time after variat. SCF: 62500.8
Time prior to 1st pass: 62500.9
Total DFT energy = -382.822298926396
One electron energy = -1203.239572166942
Coulomb energy = 527.563796352414
Exchange-Corr. energy = -52.049326473484
Nuclear repulsion energy = 344.902803361615
Numeric. integr. density = 58.000004004350
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000018 -0.000019 0.000001
2 C -2.619264 -0.052695 0.294658 0.000062 -0.000005 -0.000008
3 C -1.342745 2.234588 0.115073 -0.000060 -0.000018 0.000011
4 C 1.272325 2.270586 -0.187851 0.000058 -0.000017 0.000010
5 C 2.617717 0.019376 -0.312032 -0.000023 0.000051 -0.000032
6 C 1.334528 -2.271557 -0.131619 -0.000020 -0.000007 0.000029
7 C -1.267078 -2.307358 0.169749 0.000036 -0.000008 0.000018
8 O 5.196413 -0.070550 -0.609311 0.000148 0.000193 -0.000040
9 H -5.908090 1.455426 0.654084 -0.000011 0.000018 0.000002
10 H -2.373835 4.000306 0.208955 0.000012 0.000013 -0.000014
11 H 2.249239 4.063938 -0.326590 -0.000016 0.000009 -0.000004
12 H 2.395753 -4.013262 -0.230484 0.000000 0.000020 -0.000014
13 H -2.275116 -4.077528 0.310580 -0.000005 0.000020 -0.000009
14 H 5.859342 1.617310 -0.699871 -0.000163 -0.000250 0.000050
atom: 14 xyz: 3(-) wall time: 63195.6 date: Wed Nov 2 03:47:43 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.42712E-07
Largest S eigenvalue : 5.76475E-06
Time after variat. SCF: 63096.7
Time prior to 1st pass: 63096.7
Total DFT energy = -382.822298887224
One electron energy = -1203.231174062793
Coulomb energy = 527.560918033699
Exchange-Corr. energy = -52.049259072487
Nuclear repulsion energy = 344.897216214357
Numeric. integr. density = 58.000003980386
Total iterative time = 285.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -5.194203 -0.213531 0.594496 -0.000010 -0.000017 0.000001
2 C -2.619264 -0.052695 0.294658 0.000061 -0.000002 -0.000015
3 C -1.342745 2.234588 0.115073 -0.000059 -0.000027 0.000031
4 C 1.272325 2.270586 -0.187851 0.000066 -0.000014 0.000011
5 C 2.617717 0.019376 -0.312032 -0.000106 -0.000062 0.000043
6 C 1.334528 -2.271557 -0.131619 -0.000043 -0.000005 -0.000002
7 C -1.267078 -2.307358 0.169749 0.000034 -0.000005 -0.000011
8 O 5.196413 -0.070550 -0.609311 -0.000109 -0.000219 0.000035
9 H -5.908090 1.455426 0.654084 -0.000009 0.000016 0.000001
10 H -2.373835 4.000306 0.208955 0.000016 0.000009 -0.000013
11 H 2.249239 4.063938 -0.326590 -0.000017 0.000012 -0.000016
12 H 2.395753 -4.013262 -0.230484 0.000005 0.000018 -0.000002
13 H -2.275116 -4.077528 0.310580 -0.000003 0.000024 -0.000007
14 H 5.859342 1.617310 -0.719871 0.000175 0.000271 -0.000058
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4628 -0.1484 -0.0493 -0.2747 -0.0410 0.0277 -0.0418 -0.0048
2 -0.1484 0.5575 0.0099 0.0114 -0.1068 -0.0004 -0.0444 0.0013
3 -0.0493 0.0099 0.0276 0.0275 0.0057 -0.0392 0.0062 0.0006
4 -0.2747 0.0114 0.0275 0.6615 -0.0086 -0.0606 -0.1633 -0.1080
5 -0.0410 -0.1068 0.0057 -0.0086 0.6972 -0.0069 -0.0291 -0.2816
6 0.0277 -0.0004 -0.0392 -0.0606 -0.0069 0.1521 0.0120 0.0156
7 -0.0418 -0.0444 0.0062 -0.1633 -0.0291 0.0120 0.6849 -0.0287
8 -0.0048 0.0013 0.0006 -0.1080 -0.2816 0.0156 -0.0287 0.7067
9 0.0062 0.0054 0.0058 0.0130 0.0064 -0.0645 -0.0657 -0.0053
10 -0.0023 0.0042 0.0010 -0.0250 -0.0852 0.0045 -0.3268 0.0273
11 0.0005 -0.0076 0.0001 -0.0326 0.0346 0.0033 -0.0319 -0.1221
12 0.0008 -0.0003 0.0067 0.0046 0.0102 0.0027 0.0325 -0.0023
13 0.0056 -0.0003 -0.0008 -0.0026 -0.0003 -0.0003 -0.0271 0.0305
14 -0.0024 0.0073 0.0002 0.0028 -0.0833 0.0008 0.0802 0.0376
15 -0.0014 -0.0002 -0.0011 0.0003 0.0010 -0.0048 0.0034 -0.0034
16 -0.0023 -0.0051 0.0008 -0.0290 0.0807 0.0027 -0.0381 -0.0222
17 -0.0033 -0.0101 0.0006 0.0305 0.0387 -0.0040 -0.0275 -0.0167
18 0.0008 0.0008 0.0037 0.0039 -0.0104 0.0042 0.0043 0.0025
19 -0.0428 0.0473 0.0050 -0.1589 0.0316 0.0101 0.0570 0.0273
20 0.0148 0.0058 -0.0017 0.1036 -0.2760 -0.0091 -0.0248 -0.0572
21 0.0060 -0.0054 0.0057 0.0090 -0.0005 -0.0689 -0.0055 -0.0028
22 -0.0125 0.0002 0.0014 0.0080 0.0023 -0.0011 0.0029 0.0026
23 -0.0005 -0.0002 0.0001 -0.0002 0.0058 -0.0001 -0.0073 -0.0071
24 0.0018 0.0001 -0.0006 -0.0014 -0.0001 -0.0011 0.0004 -0.0005
25 -0.1050 0.1328 0.0101 -0.0269 0.0458 0.0021 0.0028 0.0006
26 0.1837 -0.4500 -0.0151 0.0012 0.0014 -0.0002 -0.0034 0.0043
27 0.0088 -0.0093 -0.0029 0.0045 -0.0057 -0.0036 -0.0003 0.0001
28 0.0036 0.0002 -0.0009 0.0085 -0.0110 -0.0004 -0.1246 0.1147
29 -0.0002 0.0019 -0.0001 0.0190 -0.0214 -0.0018 0.1140 -0.2617
30 -0.0006 -0.0001 -0.0038 -0.0015 0.0008 0.0040 0.0089 -0.0100
31 -0.0007 -0.0015 0.0002 -0.0049 0.0002 0.0013 -0.0120 -0.0299
32 0.0013 -0.0000 -0.0001 0.0001 -0.0007 0.0001 -0.0015 0.0015
33 -0.0000 0.0001 0.0005 0.0014 0.0003 0.0061 0.0025 0.0037
34 -0.0005 0.0017 0.0001 -0.0040 0.0001 0.0013 0.0005 -0.0010
35 -0.0009 -0.0003 0.0001 -0.0013 -0.0012 0.0003 -0.0027 0.0015
36 0.0000 -0.0002 0.0003 0.0014 -0.0003 0.0071 -0.0005 0.0002
37 0.0023 -0.0010 -0.0006 0.0109 0.0121 -0.0008 -0.0034 0.0022
38 0.0012 0.0021 -0.0002 -0.0186 -0.0215 0.0025 0.0002 -0.0052
39 -0.0006 0.0001 -0.0031 -0.0009 -0.0001 0.0054 0.0014 0.0001
40 0.0016 0.0003 -0.0002 -0.0000 0.0008 0.0000 -0.0007 -0.0016
41 0.0015 0.0001 -0.0002 0.0003 0.0007 -0.0000 0.0012 -0.0025
42 -0.0004 -0.0001 -0.0000 0.0000 -0.0001 0.0004 -0.0000 0.0005
9 10 11 12 13 14 15 16
1 0.0062 -0.0023 0.0005 0.0008 0.0056 -0.0024 -0.0014 -0.0023
2 0.0054 0.0042 -0.0076 -0.0003 -0.0003 0.0073 -0.0002 -0.0051
3 0.0058 0.0010 0.0001 0.0067 -0.0008 0.0002 -0.0011 0.0008
4 0.0130 -0.0250 -0.0326 0.0046 -0.0026 0.0028 0.0003 -0.0290
5 0.0064 -0.0852 0.0346 0.0102 -0.0003 -0.0833 0.0010 0.0807
6 -0.0645 0.0045 0.0033 0.0027 -0.0003 0.0008 -0.0048 0.0027
7 -0.0657 -0.3268 -0.0319 0.0325 -0.0271 0.0802 0.0034 -0.0381
8 -0.0053 0.0273 -0.1221 -0.0023 0.0305 0.0376 -0.0034 -0.0222
9 0.1248 0.0315 0.0047 -0.0547 0.0031 -0.0098 0.0031 0.0045
10 0.0315 0.6832 0.0263 -0.0665 -0.1679 0.0351 0.0124 0.0570
11 0.0047 0.0263 0.7084 -0.0112 0.1120 -0.2776 -0.0107 -0.0240
12 -0.0547 -0.0665 -0.0112 0.1250 0.0106 -0.0010 -0.0641 -0.0054
13 0.0031 -0.1679 0.1120 0.0106 0.6610 0.0060 -0.0608 -0.1549
14 -0.0098 0.0351 -0.2776 -0.0010 0.0060 0.6976 -0.0085 -0.0277
15 0.0031 0.0124 -0.0107 -0.0641 -0.0608 -0.0085 0.1521 0.0104
16 0.0045 0.0570 -0.0240 -0.0054 -0.1549 -0.0277 0.0104 0.7093
17 0.0034 0.0281 -0.0570 -0.0023 -0.0997 -0.2796 0.0145 -0.0349
18 -0.0022 -0.0063 0.0043 0.0083 0.0113 0.0060 -0.0693 -0.0673
19 -0.0061 -0.0397 0.0216 0.0041 -0.0255 -0.0825 0.0046 -0.3440
20 0.0038 0.0269 -0.0153 -0.0029 -0.0324 0.0356 0.0033 -0.0356
21 0.0083 0.0036 -0.0021 -0.0021 0.0045 0.0099 0.0038 0.0339
22 0.0004 -0.0399 0.0046 0.0053 -0.2832 0.0366 0.0281 -0.0374
23 0.0010 0.0448 0.0026 -0.0051 -0.0134 -0.1076 0.0026 -0.0505
24 0.0068 0.0046 -0.0006 0.0061 0.0293 -0.0031 -0.0391 0.0059
25 -0.0003 -0.0007 0.0017 -0.0001 -0.0000 -0.0009 0.0001 0.0003
26 0.0003 -0.0011 -0.0025 0.0001 -0.0003 0.0007 0.0000 0.0006
27 -0.0001 0.0001 -0.0005 -0.0010 0.0001 0.0001 0.0004 0.0001
28 0.0092 -0.0129 0.0295 0.0013 -0.0048 -0.0003 0.0013 0.0003
29 -0.0099 0.0011 0.0023 -0.0001 -0.0002 -0.0007 0.0001 -0.0026
30 -0.0313 0.0027 -0.0036 0.0014 0.0014 -0.0001 0.0061 -0.0004
31 0.0020 -0.1178 -0.1100 0.0117 0.0088 0.0119 -0.0007 -0.0026
32 0.0002 -0.1094 -0.2679 0.0160 -0.0180 -0.0216 0.0024 0.0010
33 0.0013 0.0114 0.0161 -0.0320 -0.0009 -0.0003 0.0040 0.0012
34 -0.0001 -0.0034 -0.0021 0.0009 0.0107 -0.0112 -0.0005 -0.1310
35 0.0003 -0.0001 -0.0053 0.0001 0.0195 -0.0213 -0.0019 0.1200
36 -0.0007 0.0014 0.0003 0.0044 -0.0014 0.0007 0.0055 0.0092
37 0.0009 0.0004 0.0010 -0.0001 -0.0040 -0.0002 0.0013 -0.0121
38 0.0001 0.0026 0.0015 -0.0003 0.0012 -0.0011 -0.0000 -0.0012
39 0.0044 -0.0005 -0.0002 -0.0007 0.0013 0.0005 0.0070 0.0027
40 -0.0000 0.0027 -0.0007 -0.0003 -0.0255 -0.0466 0.0032 -0.0083
41 -0.0001 0.0033 0.0044 -0.0005 -0.0019 0.0001 0.0002 -0.0002
42 -0.0010 -0.0004 -0.0002 -0.0001 0.0041 0.0057 -0.0038 0.0012
17 18 19 20 21 22 23 24
1 -0.0033 0.0008 -0.0428 0.0148 0.0060 -0.0125 -0.0005 0.0018
2 -0.0101 0.0008 0.0473 0.0058 -0.0054 0.0002 -0.0002 0.0001
3 0.0006 0.0037 0.0050 -0.0017 0.0057 0.0014 0.0001 -0.0006
4 0.0305 0.0039 -0.1589 0.1036 0.0090 0.0080 -0.0002 -0.0014
5 0.0387 -0.0104 0.0316 -0.2760 -0.0005 0.0023 0.0058 -0.0001
6 -0.0040 0.0042 0.0101 -0.0091 -0.0689 -0.0011 -0.0001 -0.0011
7 -0.0275 0.0043 0.0570 -0.0248 -0.0055 0.0029 -0.0073 0.0004
8 -0.0167 0.0025 0.0273 -0.0572 -0.0028 0.0026 -0.0071 -0.0005
9 0.0034 -0.0022 -0.0061 0.0038 0.0083 0.0004 0.0010 0.0068
10 0.0281 -0.0063 -0.0397 0.0269 0.0036 -0.0399 0.0448 0.0046
11 -0.0570 0.0043 0.0216 -0.0153 -0.0021 0.0046 0.0026 -0.0006
12 -0.0023 0.0083 0.0041 -0.0029 -0.0021 0.0053 -0.0051 0.0061
13 -0.0997 0.0113 -0.0255 -0.0324 0.0045 -0.2832 -0.0134 0.0293
14 -0.2796 0.0060 -0.0825 0.0356 0.0099 0.0366 -0.1076 -0.0031
15 0.0145 -0.0693 0.0046 0.0033 0.0038 0.0281 0.0026 -0.0391
16 -0.0349 -0.0673 -0.3440 -0.0356 0.0339 -0.0374 -0.0505 0.0059
17 0.7105 -0.0043 0.0285 -0.1334 -0.0024 -0.0118 0.0036 0.0015
18 -0.0043 0.1352 0.0330 0.0052 -0.0590 0.0052 0.0059 0.0056
19 0.0285 0.0330 0.7071 0.0331 -0.0680 0.0033 0.0066 -0.0006
20 -0.1334 0.0052 0.0331 0.7125 -0.0117 -0.0013 -0.0099 0.0007
21 -0.0024 -0.0590 -0.0680 -0.0117 0.1353 0.0001 -0.0006 0.0039
22 -0.0118 0.0052 0.0033 -0.0013 0.0001 0.4538 0.1440 -0.0522
23 0.0036 0.0059 0.0066 -0.0099 -0.0006 0.1440 0.5656 -0.0245
24 0.0015 0.0056 -0.0006 0.0007 0.0039 -0.0522 -0.0245 0.0284
25 0.0007 0.0001 -0.0083 -0.0025 0.0012 0.0016 -0.0002 -0.0002
26 0.0016 -0.0001 -0.0001 0.0018 0.0000 -0.0015 0.0001 0.0002
27 0.0002 0.0014 0.0013 0.0001 0.0015 -0.0005 0.0001 -0.0000
28 -0.0009 -0.0001 -0.0025 -0.0027 0.0009 -0.0007 0.0014 0.0001
29 0.0011 0.0003 -0.0009 -0.0048 0.0002 -0.0014 -0.0000 0.0002
30 0.0002 -0.0008 0.0013 0.0004 0.0049 0.0000 -0.0001 0.0005
31 0.0028 0.0008 0.0002 0.0009 -0.0001 0.0036 -0.0002 -0.0009
32 -0.0047 0.0000 0.0025 0.0012 -0.0003 0.0003 0.0019 -0.0001
33 -0.0001 0.0049 -0.0004 -0.0002 -0.0008 -0.0006 -0.0000 -0.0038
34 0.1217 0.0095 -0.0130 0.0283 0.0014 0.0023 0.0010 -0.0007
35 -0.2639 -0.0107 0.0008 0.0036 -0.0001 -0.0012 0.0021 0.0001
36 -0.0110 -0.0355 0.0028 -0.0034 0.0023 -0.0005 -0.0002 -0.0031
37 -0.0288 0.0021 -0.1238 -0.1172 0.0119 -0.0004 -0.0017 0.0001
38 0.0028 0.0001 -0.1155 -0.2704 0.0166 0.0009 -0.0003 -0.0001
39 0.0035 0.0022 0.0116 0.0167 -0.0362 -0.0000 0.0003 0.0003
40 0.0022 0.0011 0.0004 -0.0007 0.0001 -0.0957 -0.1218 0.0126
41 0.0019 0.0000 -0.0006 0.0015 0.0001 -0.1727 -0.4585 0.0264
42 -0.0001 0.0015 0.0001 -0.0002 0.0014 0.0128 0.0206 -0.0038
25 26 27 28 29 30 31 32
1 -0.1050 0.1837 0.0088 0.0036 -0.0002 -0.0006 -0.0007 0.0013
2 0.1328 -0.4500 -0.0093 0.0002 0.0019 -0.0001 -0.0015 -0.0000
3 0.0101 -0.0151 -0.0029 -0.0009 -0.0001 -0.0038 0.0002 -0.0001
4 -0.0269 0.0012 0.0045 0.0085 0.0190 -0.0015 -0.0049 0.0001
5 0.0458 0.0014 -0.0057 -0.0110 -0.0214 0.0008 0.0002 -0.0007
6 0.0021 -0.0002 -0.0036 -0.0004 -0.0018 0.0040 0.0013 0.0001
7 0.0028 -0.0034 -0.0003 -0.1246 0.1140 0.0089 -0.0120 -0.0015
8 0.0006 0.0043 0.0001 0.1147 -0.2617 -0.0100 -0.0299 0.0015
9 -0.0003 0.0003 -0.0001 0.0092 -0.0099 -0.0313 0.0020 0.0002
10 -0.0007 -0.0011 0.0001 -0.0129 0.0011 0.0027 -0.1178 -0.1094
11 0.0017 -0.0025 -0.0005 0.0295 0.0023 -0.0036 -0.1100 -0.2679
12 -0.0001 0.0001 -0.0010 0.0013 -0.0001 0.0014 0.0117 0.0160
13 -0.0000 -0.0003 0.0001 -0.0048 -0.0002 0.0014 0.0088 -0.0180
14 -0.0009 0.0007 0.0001 -0.0003 -0.0007 -0.0001 0.0119 -0.0216
15 0.0001 0.0000 0.0004 0.0013 0.0001 0.0061 -0.0007 0.0024
16 0.0003 0.0006 0.0001 0.0003 -0.0026 -0.0004 -0.0026 0.0010
17 0.0007 0.0016 0.0002 -0.0009 0.0011 0.0002 0.0028 -0.0047
18 0.0001 -0.0001 0.0014 -0.0001 0.0003 -0.0008 0.0008 0.0000
19 -0.0083 -0.0001 0.0013 -0.0025 -0.0009 0.0013 0.0002 0.0025
20 -0.0025 0.0018 0.0001 -0.0027 -0.0048 0.0004 0.0009 0.0012
21 0.0012 0.0000 0.0015 0.0009 0.0002 0.0049 -0.0001 -0.0003
22 0.0016 -0.0015 -0.0005 -0.0007 -0.0014 0.0000 0.0036 0.0003
23 -0.0002 0.0001 0.0001 0.0014 -0.0000 -0.0001 -0.0002 0.0019
24 -0.0002 0.0002 -0.0000 0.0001 0.0002 0.0005 -0.0009 -0.0001
25 0.1352 -0.1778 -0.0131 -0.0001 -0.0020 0.0001 0.0004 0.0002
26 -0.1778 0.4461 0.0147 0.0002 0.0000 0.0001 -0.0001 0.0001
27 -0.0131 0.0147 0.0044 0.0001 0.0002 0.0006 -0.0001 -0.0000
28 -0.0001 0.0002 0.0001 0.1312 -0.1276 -0.0110 0.0008 -0.0008
29 -0.0020 0.0000 0.0002 -0.1276 0.2790 0.0114 0.0010 0.0019
30 0.0001 0.0001 0.0006 -0.0110 0.0114 0.0227 -0.0005 0.0000
31 0.0004 -0.0001 -0.0001 0.0008 0.0010 -0.0005 0.1236 0.1226
32 0.0002 0.0001 -0.0000 -0.0008 0.0019 0.0000 0.1226 0.2858
33 -0.0001 0.0000 -0.0001 -0.0005 -0.0003 -0.0037 -0.0137 -0.0182
34 -0.0001 -0.0005 0.0000 0.0007 -0.0013 -0.0001 0.0002 -0.0017
35 -0.0006 0.0008 0.0001 -0.0011 0.0021 0.0001 0.0010 0.0002
36 -0.0001 0.0002 -0.0001 -0.0003 0.0004 -0.0004 0.0000 0.0004
37 -0.0001 0.0001 -0.0001 0.0002 0.0017 -0.0001 0.0006 0.0012
38 -0.0001 0.0005 -0.0000 -0.0010 0.0002 0.0001 0.0010 0.0021
39 0.0000 -0.0001 -0.0006 0.0001 -0.0004 -0.0000 -0.0003 -0.0005
40 0.0000 -0.0002 0.0000 0.0006 -0.0005 -0.0001 -0.0003 0.0016
41 0.0002 -0.0002 -0.0000 0.0006 -0.0009 -0.0001 -0.0010 -0.0016
42 -0.0001 0.0001 0.0000 -0.0002 0.0002 -0.0000 0.0001 -0.0002
33 34 35 36 37 38 39 40
1 -0.0000 -0.0005 -0.0009 0.0000 0.0023 0.0012 -0.0006 0.0016
2 0.0001 0.0017 -0.0003 -0.0002 -0.0010 0.0021 0.0001 0.0003
3 0.0005 0.0001 0.0001 0.0003 -0.0006 -0.0002 -0.0031 -0.0002
4 0.0014 -0.0040 -0.0013 0.0014 0.0109 -0.0186 -0.0009 -0.0000
5 0.0003 0.0001 -0.0012 -0.0003 0.0121 -0.0215 -0.0001 0.0008
6 0.0061 0.0013 0.0003 0.0071 -0.0008 0.0025 0.0054 0.0000
7 0.0025 0.0005 -0.0027 -0.0005 -0.0034 0.0002 0.0014 -0.0007
8 0.0037 -0.0010 0.0015 0.0002 0.0022 -0.0052 0.0001 -0.0016
9 0.0013 -0.0001 0.0003 -0.0007 0.0009 0.0001 0.0044 -0.0000
10 0.0114 -0.0034 -0.0001 0.0014 0.0004 0.0026 -0.0005 0.0027
11 0.0161 -0.0021 -0.0053 0.0003 0.0010 0.0015 -0.0002 -0.0007
12 -0.0320 0.0009 0.0001 0.0044 -0.0001 -0.0003 -0.0007 -0.0003
13 -0.0009 0.0107 0.0195 -0.0014 -0.0040 0.0012 0.0013 -0.0255
14 -0.0003 -0.0112 -0.0213 0.0007 -0.0002 -0.0011 0.0005 -0.0466
15 0.0040 -0.0005 -0.0019 0.0055 0.0013 -0.0000 0.0070 0.0032
16 0.0012 -0.1310 0.1200 0.0092 -0.0121 -0.0012 0.0027 -0.0083
17 -0.0001 0.1217 -0.2639 -0.0110 -0.0288 0.0028 0.0035 0.0022
18 0.0049 0.0095 -0.0107 -0.0355 0.0021 0.0001 0.0022 0.0011
19 -0.0004 -0.0130 0.0008 0.0028 -0.1238 -0.1155 0.0116 0.0004
20 -0.0002 0.0283 0.0036 -0.0034 -0.1172 -0.2704 0.0167 -0.0007
21 -0.0008 0.0014 -0.0001 0.0023 0.0119 0.0166 -0.0362 0.0001
22 -0.0006 0.0023 -0.0012 -0.0005 -0.0004 0.0009 -0.0000 -0.0957
23 -0.0000 0.0010 0.0021 -0.0002 -0.0017 -0.0003 0.0003 -0.1218
24 -0.0038 -0.0007 0.0001 -0.0031 0.0001 -0.0001 0.0003 0.0126
25 -0.0001 -0.0001 -0.0006 -0.0001 -0.0001 -0.0001 0.0000 0.0000
26 0.0000 -0.0005 0.0008 0.0002 0.0001 0.0005 -0.0001 -0.0002
27 -0.0001 0.0000 0.0001 -0.0001 -0.0001 -0.0000 -0.0006 0.0000
28 -0.0005 0.0007 -0.0011 -0.0003 0.0002 -0.0010 0.0001 0.0006
29 -0.0003 -0.0013 0.0021 0.0004 0.0017 0.0002 -0.0004 -0.0005
30 -0.0037 -0.0001 0.0001 -0.0004 -0.0001 0.0001 -0.0000 -0.0001
31 -0.0137 0.0002 0.0010 0.0000 0.0006 0.0010 -0.0003 -0.0003
32 -0.0182 -0.0017 0.0002 0.0004 0.0012 0.0021 -0.0005 0.0016
33 0.0235 -0.0000 -0.0001 -0.0000 -0.0001 -0.0002 -0.0004 0.0001
34 -0.0000 0.1365 -0.1341 -0.0113 0.0010 -0.0005 -0.0006 0.0006
35 -0.0001 -0.1341 0.2799 0.0123 0.0009 0.0014 -0.0004 -0.0006
36 -0.0000 -0.0113 0.0123 0.0253 -0.0006 -0.0000 -0.0044 -0.0001
37 -0.0001 0.0010 0.0009 -0.0006 0.1285 0.1292 -0.0140 -0.0000
38 -0.0002 -0.0005 0.0014 -0.0000 0.1292 0.2871 -0.0189 0.0004
39 -0.0004 -0.0006 -0.0004 -0.0044 -0.0140 -0.0189 0.0261 -0.0000
40 0.0001 0.0006 -0.0006 -0.0001 -0.0000 0.0004 -0.0000 0.1247
41 0.0001 0.0009 -0.0007 -0.0001 0.0002 0.0001 -0.0000 0.1677
42 0.0006 -0.0002 0.0001 -0.0006 -0.0001 -0.0002 -0.0001 -0.0167
41 42
1 0.0015 -0.0004
2 0.0001 -0.0001
3 -0.0002 -0.0000
4 0.0003 0.0000
5 0.0007 -0.0001
6 -0.0000 0.0004
7 0.0012 -0.0000
8 -0.0025 0.0005
9 -0.0001 -0.0010
10 0.0033 -0.0004
11 0.0044 -0.0002
12 -0.0005 -0.0001
13 -0.0019 0.0041
14 0.0001 0.0057
15 0.0002 -0.0038
16 -0.0002 0.0012
17 0.0019 -0.0001
18 0.0000 0.0015
19 -0.0006 0.0001
20 0.0015 -0.0002
21 0.0001 0.0014
22 -0.1727 0.0128
23 -0.4585 0.0206
24 0.0264 -0.0038
25 0.0002 -0.0001
26 -0.0002 0.0001
27 -0.0000 0.0000
28 0.0006 -0.0002
29 -0.0009 0.0002
30 -0.0001 -0.0000
31 -0.0010 0.0001
32 -0.0016 -0.0002
33 0.0001 0.0006
34 0.0009 -0.0002
35 -0.0007 0.0001
36 -0.0001 -0.0006
37 0.0002 -0.0001
38 0.0001 -0.0002
39 -0.0000 -0.0001
40 0.1677 -0.0167
41 0.4556 -0.0260
42 -0.0260 0.0054
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.5884 [ -7.6292]
d_dipole_x/ = 0.0363 [ 0.1742]
d_dipole_x/ = 0.1440 [ 0.6917]
d_dipole_x/ = 1.4564 [ 6.9955]
d_dipole_x/ = 0.0127 [ 0.0611]
d_dipole_x/ = -0.1772 [ -0.8510]
d_dipole_x/ = -0.2593 [ -1.2457]
d_dipole_x/ = -0.2643 [ -1.2694]
d_dipole_x/ = 0.0297 [ 0.1429]
d_dipole_x/ = -0.2717 [ -1.3053]
d_dipole_x/ = 0.2576 [ 1.2372]
d_dipole_x/ = 0.0162 [ 0.0778]
d_dipole_x/ = 1.4553 [ 6.9902]
d_dipole_x/ = 0.0307 [ 0.1473]
d_dipole_x/ = -0.1784 [ -0.8571]
d_dipole_x/ = -0.2592 [ -1.2449]
d_dipole_x/ = -0.4050 [ -1.9453]
d_dipole_x/ = 0.0337 [ 0.1618]
d_dipole_x/ = -0.2700 [ -1.2968]
d_dipole_x/ = 0.3935 [ 1.8902]
d_dipole_x/ = 0.0227 [ 0.1090]
d_dipole_x/ = -1.5728 [ -7.5546]
d_dipole_x/ = -0.0769 [ -0.3695]
d_dipole_x/ = 0.1594 [ 0.7657]
d_dipole_x/ = 0.4000 [ 1.9214]
d_dipole_x/ = -0.0552 [ -0.2653]
d_dipole_x/ = -0.0326 [ -0.1568]
d_dipole_x/ = -0.0011 [ -0.0053]
d_dipole_x/ = 0.0589 [ 0.2828]
d_dipole_x/ = 0.0110 [ 0.0527]
d_dipole_x/ = 0.0018 [ 0.0088]
d_dipole_x/ = -0.0598 [ -0.2872]
d_dipole_x/ = 0.0128 [ 0.0617]
d_dipole_x/ = 0.0622 [ 0.2987]
d_dipole_x/ = 0.0138 [ 0.0664]
d_dipole_x/ = 0.0023 [ 0.0109]
d_dipole_x/ = 0.0630 [ 0.3026]
d_dipole_x/ = -0.0134 [ -0.0645]
d_dipole_x/ = 0.0020 [ 0.0094]
d_dipole_x/ = 0.3973 [ 1.9083]
d_dipole_x/ = 0.0644 [ 0.3093]
d_dipole_x/ = -0.0292 [ -0.1404]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0380 [ 0.1826]
d_dipole_y/ = -0.1116 [ -0.5361]
d_dipole_y/ = -0.0205 [ -0.0985]
d_dipole_y/ = 0.0097 [ 0.0464]
d_dipole_y/ = -0.1066 [ -0.5120]
d_dipole_y/ = 0.0187 [ 0.0900]
d_dipole_y/ = 0.0309 [ 0.1482]
d_dipole_y/ = 0.0700 [ 0.3363]
d_dipole_y/ = 0.0022 [ 0.0106]
d_dipole_y/ = -0.0425 [ -0.2040]
d_dipole_y/ = 0.0718 [ 0.3448]
d_dipole_y/ = -0.0103 [ -0.0493]
d_dipole_y/ = 0.0341 [ 0.1636]
d_dipole_y/ = -0.1062 [ -0.5102]
d_dipole_y/ = -0.0070 [ -0.0337]
d_dipole_y/ = 0.0133 [ 0.0638]
d_dipole_y/ = 0.1693 [ 0.8133]
d_dipole_y/ = 0.0032 [ 0.0156]
d_dipole_y/ = -0.0271 [ -0.1300]
d_dipole_y/ = 0.1801 [ 0.8648]
d_dipole_y/ = -0.0132 [ -0.0633]
d_dipole_y/ = -0.0851 [ -0.4087]
d_dipole_y/ = -0.1133 [ -0.5444]
d_dipole_y/ = 0.0049 [ 0.0234]
d_dipole_y/ = -0.0268 [ -0.1288]
d_dipole_y/ = 0.0857 [ 0.4118]
d_dipole_y/ = 0.0046 [ 0.0219]
d_dipole_y/ = 0.0345 [ 0.1659]
d_dipole_y/ = 0.0431 [ 0.2072]
d_dipole_y/ = 0.0153 [ 0.0735]
d_dipole_y/ = -0.0351 [ -0.1686]
d_dipole_y/ = 0.0403 [ 0.1936]
d_dipole_y/ = -0.0101 [ -0.0487]
d_dipole_y/ = 0.0124 [ 0.0594]
d_dipole_y/ = 0.0548 [ 0.2633]
d_dipole_y/ = 0.0182 [ 0.0872]
d_dipole_y/ = -0.0116 [ -0.0557]
d_dipole_y/ = 0.0539 [ 0.2588]
d_dipole_y/ = -0.0160 [ -0.0767]
d_dipole_y/ = 0.0360 [ 0.1728]
d_dipole_y/ = 0.0884 [ 0.4246]
d_dipole_y/ = 0.0016 [ 0.0077]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.1429 [ 0.6866]
d_dipole_z/ = -0.0075 [ -0.0360]
d_dipole_z/ = -0.3522 [ -1.6915]
d_dipole_z/ = -0.1632 [ -0.7840]
d_dipole_z/ = 0.0006 [ 0.0031]
d_dipole_z/ = 0.0776 [ 0.3729]
d_dipole_z/ = 0.0104 [ 0.0498]
d_dipole_z/ = 0.0273 [ 0.1312]
d_dipole_z/ = -0.1670 [ -0.8019]
d_dipole_z/ = 0.0127 [ 0.0611]
d_dipole_z/ = -0.0331 [ -0.1589]
d_dipole_z/ = -0.1644 [ -0.7895]
d_dipole_z/ = -0.1636 [ -0.7859]
d_dipole_z/ = -0.0014 [ -0.0069]
d_dipole_z/ = 0.0779 [ 0.3741]
d_dipole_z/ = 0.0123 [ 0.0592]
d_dipole_z/ = 0.0424 [ 0.2038]
d_dipole_z/ = -0.1516 [ -0.7283]
d_dipole_z/ = 0.0142 [ 0.0682]
d_dipole_z/ = -0.0501 [ -0.2404]
d_dipole_z/ = -0.1494 [ -0.7177]
d_dipole_z/ = 0.1429 [ 0.6861]
d_dipole_z/ = 0.0055 [ 0.0266]
d_dipole_z/ = -0.3524 [ -1.6927]
d_dipole_z/ = -0.0091 [ -0.0435]
d_dipole_z/ = 0.0096 [ 0.0461]
d_dipole_z/ = 0.3196 [ 1.5349]
d_dipole_z/ = 0.0168 [ 0.0805]
d_dipole_z/ = -0.0053 [ -0.0255]
d_dipole_z/ = 0.1422 [ 0.6828]
d_dipole_z/ = 0.0175 [ 0.0839]
d_dipole_z/ = 0.0085 [ 0.0407]
d_dipole_z/ = 0.1443 [ 0.6930]
d_dipole_z/ = 0.0101 [ 0.0485]
d_dipole_z/ = -0.0003 [ -0.0013]
d_dipole_z/ = 0.1402 [ 0.6735]
d_dipole_z/ = 0.0103 [ 0.0496]
d_dipole_z/ = 0.0029 [ 0.0139]
d_dipole_z/ = 0.1440 [ 0.6917]
d_dipole_z/ = -0.0096 [ -0.0462]
d_dipole_z/ = -0.0042 [ -0.0202]
d_dipole_z/ = 0.3203 [ 1.5384]
triangle hessian written to /home/bylaska/SNWC/tntjob_65127/dft-b3lyp-C6H6O2-65127.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_65127/dft-b3lyp-C6H6O2-65127.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_65127/dft-b3lyp-C6H6O2-65127.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
--------------------------------------------------------------------------
O 1 -5.1942035D+00 -2.1353100D-01 5.9449557D-01 1.5994910D+01
C 2 -2.6192637D+00 -5.2694879D-02 2.9465838D-01 1.2000000D+01
C 3 -1.3427452D+00 2.2345879D+00 1.1507304D-01 1.2000000D+01
C 4 1.2723249D+00 2.2705860D+00 -1.8785148D-01 1.2000000D+01
C 5 2.6177168D+00 1.9375742D-02 -3.1203234D-01 1.2000000D+01
C 6 1.3345276D+00 -2.2715574D+00 -1.3161862D-01 1.2000000D+01
C 7 -1.2670783D+00 -2.3073578D+00 1.6974929D-01 1.2000000D+01
O 8 5.1964130D+00 -7.0550186D-02 -6.0931121D-01 1.5994910D+01
H 9 -5.9080902D+00 1.4554264D+00 6.5408437D-01 1.0078250D+00
H 10 -2.3738349D+00 4.0003061D+00 2.0895516D-01 1.0078250D+00
H 11 2.2492390D+00 4.0639377D+00 -3.2658986D-01 1.0078250D+00
H 12 2.3957532D+00 -4.0132623D+00 -2.3048395D-01 1.0078250D+00
H 13 -2.2751162D+00 -4.0775282D+00 3.1058022D-01 1.0078250D+00
H 14 5.8593416D+00 1.6173100D+00 -7.0987066D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.89329D+01
2 -9.28010D+00 3.48545D+01
3 -3.08027D+00 6.20912D-01 1.72824D+00
4 -1.98245D+01 8.19545D-01 1.98288D+00 5.51213D+01
5 -2.95990D+00 -7.71169D+00 4.13283D-01 -7.15856D-01 5.81002D+01
6 1.99788D+00 -2.78794D-02 -2.82933D+00 -5.04776D+00 -5.74765D-01 1.26715D+01
7 -3.01805D+00 -3.20288D+00 4.48315D-01 -1.36087D+01 -2.42663D+00 9.99567D-01 5.70721D+01
8 -3.46589D-01 9.58524D-02 4.53106D-02 -9.00274D+00 -2.34629D+01 1.29620D+00 -2.39550D+00 5.88935D+01
9 4.48408D-01 3.88483D-01 4.16827D-01 1.08602D+00 5.32743D-01 -5.37242D+00 -5.47704D+00 -4.45191D-01 1.03998D+01
10 -1.64748D-01 3.03418D-01 7.16303D-02 -2.08339D+00 -7.10153D+00 3.72716D-01 -2.72323D+01 2.27530D+00 2.62363D+00 5.69322D+01
11 3.41124D-02 -5.49570D-01 1.07010D-02 -2.71538D+00 2.88165D+00 2.77474D-01 -2.65729D+00 -1.01775D+01 3.91674D-01 2.19342D+00
12 5.44459D-02 -1.84577D-02 4.85865D-01 3.83339D-01 8.52303D-01 2.27587D-01 2.70455D+00 -1.88885D-01 -4.56149D+00 -5.53826D+00
13 4.03649D-01 -2.16467D-02 -5.67983D-02 -2.15311D-01 -2.49298D-02 -2.13109D-02 -2.25841D+00 2.53791D+00 2.59101D-01 -1.39891D+01
14 -1.73889D-01 5.24860D-01 1.14415D-02 2.34635D-01 -6.93861D+00 6.43060D-02 6.68388D+00 3.13385D+00 -8.13201D-01 2.92256D+00
15 -9.90721D-02 -1.30660D-02 -7.95385D-02 2.75686D-02 8.22726D-02 -3.96832D-01 2.80730D-01 -2.86216D-01 2.59674D-01 1.03572D+00
16 -1.63396D-01 -3.67686D-01 5.57743D-02 -2.41553D+00 6.72371D+00 2.28428D-01 -3.17912D+00 -1.84912D+00 3.77533D-01 4.75143D+00
17 -2.39368D-01 -7.25588D-01 4.15416D-02 2.54189D+00 3.22817D+00 -3.33869D-01 -2.29299D+00 -1.38902D+00 2.82654D-01 2.34119D+00
18 5.63295D-02 6.06146D-02 2.66487D-01 3.25871D-01 -8.69139D-01 3.47884D-01 3.57902D-01 2.09849D-01 -1.84478D-01 -5.27957D-01
19 -3.08585D+00 3.41769D+00 3.61341D-01 -1.32408D+01 2.63145D+00 8.38419D-01 4.75218D+00 2.27226D+00 -5.07271D-01 -3.30463D+00
20 1.06552D+00 4.21816D-01 -1.22613D-01 8.63258D+00 -2.29989D+01 -7.56773D-01 -2.06706D+00 -4.76286D+00 3.14658D-01 2.24191D+00
21 4.30083D-01 -3.88237D-01 4.08176D-01 7.53528D-01 -4.57841D-02 -5.74131D+00 -4.55185D-01 -2.32725D-01 6.95216D-01 3.02009D-01
22 -7.78887D-01 9.87119D-03 8.73001D-02 5.79005D-01 1.64378D-01 -7.95397D-02 2.08573D-01 1.84517D-01 3.00339D-02 -2.88236D+00
23 -3.00339D-02 -1.31591D-02 3.35367D-03 -1.62396D-02 4.15335D-01 -5.22318D-03 -5.28924D-01 -5.10318D-01 7.52523D-02 3.23447D+00
24 1.10257D-01 4.83149D-03 -3.68858D-02 -1.00413D-01 -8.83702D-03 -7.59902D-02 3.03874D-02 -3.77034D-02 4.91474D-01 3.33829D-01
25 -2.61515D+01 3.30834D+01 2.50661D+00 -7.73723D+00 1.31769D+01 6.06601D-01 8.00707D-01 1.82646D-01 -9.87856D-02 -2.10557D-01
26 4.57566D+01 -1.12087D+02 -3.75704D+00 3.33095D-01 4.00036D-01 -5.63052D-02 -9.78432D-01 1.24028D+00 9.48230D-02 -3.14524D-01
27 2.20170D+00 -2.31616D+00 -7.11207D-01 1.28450D+00 -1.64704D+00 -1.04075D+00 -9.10038D-02 3.73831D-02 -2.00705D-02 2.66673D-02
28 8.94709D-01 5.37544D-02 -2.14747D-01 2.45499D+00 -3.15229D+00 -1.11537D-01 -3.58433D+01 3.29685D+01 2.65897D+00 -3.71539D+00
29 -5.55538D-02 4.63777D-01 -1.39956D-02 5.44927D+00 -6.15553D+00 -5.26570D-01 3.27761D+01 -7.52458D+01 -2.83767D+00 3.21219D-01
30 -1.37134D-01 -3.53536D-02 -9.44187D-01 -4.29012D-01 2.23561D-01 1.16188D+00 2.57153D+00 -2.87114D+00 -9.00072D+00 7.62168D-01
31 -1.81268D-01 -3.62214D-01 3.89802D-02 -1.39639D+00 5.52884D-02 3.68907D-01 -3.44750D+00 -8.60307D+00 5.75322D-01 -3.38779D+01
32 3.32046D-01 -1.06676D-02 -3.65745D-02 2.79782D-02 -1.91358D-01 2.50214D-02 -4.33395D-01 4.28529D-01 5.04892D-02 -3.14470D+01
33 -7.33123D-03 3.49613D-02 1.14469D-01 3.90361D-01 9.17484D-02 1.75894D+00 7.06331D-01 1.06135D+00 3.78663D-01 3.28597D+00
34 -1.14072D-01 4.26136D-01 1.47532D-02 -1.14421D+00 3.57188D-02 3.70864D-01 1.53750D-01 -2.81138D-01 -3.86332D-02 -9.65834D-01
35 -2.27136D-01 -6.63212D-02 2.80168D-02 -3.64844D-01 -3.40312D-01 7.48452D-02 -7.67743D-01 4.20680D-01 8.01891D-02 -2.44624D-02
36 5.02593D-03 -6.03108D-02 7.16107D-02 3.88358D-01 -8.43560D-02 2.02746D+00 -1.31302D-01 4.44962D-02 -2.03637D-01 4.04084D-01
37 5.82666D-01 -2.38451D-01 -1.55188D-01 3.13265D+00 3.48223D+00 -2.34351D-01 -9.90762D-01 6.32374D-01 2.58115D-01 1.23437D-01
38 3.03241D-01 5.27928D-01 -5.31871D-02 -5.33833D+00 -6.19452D+00 7.23185D-01 4.74214D-02 -1.50019D+00 3.37810D-02 7.59097D-01
39 -1.41878D-01 1.42141D-02 -7.70972D-01 -2.59231D-01 -3.40465D-02 1.56304D+00 4.08391D-01 1.68602D-02 1.27524D+00 -1.40528D-01
40 3.94361D-01 7.07602D-02 -4.87797D-02 -9.59371D-03 2.40225D-01 1.02890D-02 -2.07474D-01 -4.69414D-01 -2.04967D-03 7.81529D-01
41 3.85390D-01 2.56467D-02 -4.51122D-02 9.10748D-02 2.00005D-01 -1.16395D-02 3.30960D-01 -7.14119D-01 -3.22533D-02 9.59761D-01
42 -1.06145D-01 -2.93735D-02 -5.78789D-03 1.37663D-02 -4.04212D-02 1.04881D-01 -1.02953D-02 1.36247D-01 -2.81334D-01 -1.13171D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.90344D+01
12 -9.31998D-01 1.04135D+01
13 9.33471D+00 8.82638D-01 5.50796D+01
14 -2.31311D+01 -8.65002D-02 4.99887D-01 5.81338D+01
15 -8.93207D-01 -5.34321D+00 -5.06571D+00 -7.09620D-01 1.26758D+01
16 -1.99697D+00 -4.48806D-01 -1.29068D+01 -2.30530D+00 8.70350D-01 5.91044D+01
17 -4.75375D+00 -1.95220D-01 -8.30449D+00 -2.33000D+01 1.20660D+00 -2.90514D+00 5.92083D+01
18 3.57337D-01 6.95234D-01 9.43111D-01 4.96861D-01 -5.77146D+00 -5.60907D+00 -3.60307D-01 1.12636D+01
19 1.80223D+00 3.40857D-01 -2.12720D+00 -6.87497D+00 3.84738D-01 -2.86657D+01 2.37224D+00 2.74943D+00 5.89290D+01
20 -1.27818D+00 -2.43362D-01 -2.70065D+00 2.96758D+00 2.76267D-01 -2.96662D+00 -1.11147D+01 4.33067D-01 2.76239D+00 5.93740D+01
21 -1.71128D-01 -1.72649D-01 3.74532D-01 8.27049D-01 3.18737D-01 2.82536D+00 -2.01788D-01 -4.92060D+00 -5.66878D+00 -9.75688D-01
22 3.28751D-01 3.84416D-01 -2.04448D+01 2.64252D+00 2.02928D+00 -2.69911D+00 -8.52205D-01 3.76632D-01 2.37670D-01 -9.40763D-02
23 1.84577D-01 -3.70204D-01 -9.68323D-01 -7.76781D+00 1.84650D-01 -3.64622D+00 2.57435D-01 4.24762D-01 4.75053D-01 -7.12921D-01
24 -4.45295D-02 4.40719D-01 2.11173D+00 -2.21864D-01 -2.81933D+00 4.23981D-01 1.11467D-01 4.01536D-01 -4.00496D-02 5.07811D-02
25 4.83841D-01 -1.49483D-02 -7.77736D-04 -2.47989D-01 1.58534D-02 9.65121D-02 2.09918D-01 3.38596D-02 -2.37778D+00 -7.22563D-01
26 -7.09750D-01 4.24369D-02 -9.47521D-02 1.93354D-01 9.86920D-03 1.59998D-01 4.49732D-01 -1.91534D-02 -3.62895D-02 5.27707D-01
27 -1.48218D-01 -2.81788D-01 2.35647D-02 3.10563D-02 1.02158D-01 3.03549D-02 7.05223D-02 4.12326D-01 3.63172D-01 1.83962D-02
28 8.48611D+00 3.62797D-01 -1.39036D+00 -8.27465D-02 3.69743D-01 7.32141D-02 -2.59318D-01 -3.33551D-02 -7.09062D-01 -7.70264D-01
29 6.68087D-01 -4.01082D-02 -5.48073D-02 -1.94706D-01 3.44810D-02 -7.38043D-01 3.12888D-01 7.74948D-02 -2.62477D-01 -1.36632D+00
30 -1.04627D+00 4.03412D-01 3.95046D-01 -4.25431D-02 1.76168D+00 -1.06704D-01 4.86323D-02 -2.37745D-01 3.66028D-01 1.11953D-01
31 -3.16339D+01 3.36078D+00 2.52177D+00 3.40915D+00 -2.13271D-01 -7.41328D-01 7.95072D-01 2.41249D-01 4.34671D-02 2.48787D-01
32 -7.70223D+01 4.61509D+00 -5.18693D+00 -6.21051D+00 7.04351D-01 2.89875D-01 -1.33799D+00 5.48243D-03 7.25797D-01 3.39696D-01
33 4.63819D+00 -9.19166D+00 -2.60338D-01 -7.79431D-02 1.14407D+00 3.49952D-01 -2.36286D-02 1.40076D+00 -1.08274D-01 -6.44476D-02
34 -6.12212D-01 2.73164D-01 3.06779D+00 -3.21143D+00 -1.35007D-01 -3.76677D+01 3.49814D+01 2.72557D+00 -3.73205D+00 8.15054D+00
35 -1.52330D+00 4.27170D-02 5.61569D+00 -6.13827D+00 -5.44700D-01 3.44929D+01 -7.58825D+01 -3.08411D+00 2.36757D-01 1.02936D+00
36 8.04336D-02 1.27403D+00 -3.99716D-01 2.13413D-01 1.57719D+00 2.64553D+00 -3.15466D+00 -1.02124D+01 7.96431D-01 -9.88597D-01
37 2.74696D-01 -4.25636D-02 -1.15008D+00 -5.63633D-02 3.72107D-01 -3.47231D+00 -8.27362D+00 6.00788D-01 -3.56025D+01 -3.36911D+01
38 4.45555D-01 -9.66716D-02 3.46982D-01 -3.28555D-01 -7.44028D-03 -3.55694D-01 7.97655D-01 4.04449D-02 -3.32068D+01 -7.77629D+01
39 -7.02681D-02 -1.99878D-01 3.76677D-01 1.51848D-01 2.02540D+00 7.78956D-01 1.00952D+00 6.39816D-01 3.34237D+00 4.81493D+00
40 -1.96682D-01 -9.09657D-02 -7.32596D+00 -1.33954D+01 9.30197D-01 -2.39477D+00 6.43397D-01 3.23465D-01 1.10381D-01 -2.14989D-01
41 1.26348D+00 -1.29903D-01 -5.43783D-01 2.12940D-02 4.99054D-02 -4.32898D-02 5.43397D-01 4.01023D-03 -1.68408D-01 4.41182D-01
42 -4.45340D-02 -1.54070D-02 1.19169D+00 1.62477D+00 -1.07870D+00 3.40332D-01 -3.55231D-02 4.37145D-01 3.86709D-02 -5.19432D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.12774D+01
22 5.51477D-03 2.83691D+01
23 -4.12191D-02 9.00262D+00 3.53613D+01
24 2.79146D-01 -3.26596D+00 -1.53138D+00 1.77695D+00
25 3.39877D-01 4.09245D-01 -6.03151D-02 -4.88419D-02 1.34116D+02
26 3.48846D-03 -3.76463D-01 1.42922D-02 4.31603D-02 -1.76389D+02 4.42589D+02
27 4.33591D-01 -1.15928D-01 3.02408D-02 -4.73015D-03 -1.30042D+01 1.45488D+01 4.34444D+00
28 2.58542D-01 -1.85313D-01 3.56519D-01 2.94957D-02 -1.10658D-01 2.08018D-01 7.75118D-02 1.30211D+02
29 6.96655D-02 -3.40025D-01 -8.11548D-03 4.12459D-02 -1.99784D+00 4.84785D-02 2.39588D-01 -1.26607D+02 2.76789D+02
30 1.39743D+00 1.84937D-03 -3.37699D-02 1.15274D-01 1.06319D-01 8.38930D-02 5.62423D-01 -1.09063D+01 1.12897D+01 2.25547D+01
31 -3.72489D-02 8.88889D-01 -4.62541D-02 -2.13200D-01 4.17611D-01 -9.55980D-02 -5.38987D-02 8.37344D-01 9.45220D-01 -5.44586D-01
32 -9.22760D-02 6.40113D-02 4.65090D-01 -2.77273D-02 1.98819D-01 1.21188D-01 -2.54981D-02 -7.74239D-01 1.84131D+00 9.61235D-03
33 -2.35432D-01 -1.54137D-01 -2.46746D-03 -9.42590D-01 -8.16534D-02 2.11569D-02 -5.28179D-02 -4.90031D-01 -3.40456D-01 -3.70074D+00
34 4.04189D-01 5.85176D-01 2.37970D-01 -1.62447D-01 -1.43195D-01 -4.59516D-01 1.22758D-02 6.90967D-01 -1.25408D+00 -1.13529D-01
35 -3.12968D-02 -3.09140D-01 5.26516D-01 1.76990D-02 -5.61293D-01 8.15257D-01 5.22968D-02 -1.04885D+00 2.08237D+00 8.59417D-02
36 6.65947D-01 -1.24586D-01 -5.03114D-02 -7.69962D-01 -5.66196D-02 1.59355D-01 -9.49275D-02 -2.65365D-01 4.21483D-01 -4.14584D-01
37 3.42718D+00 -1.05691D-01 -4.27168D-01 2.56983D-02 -5.73094D-02 9.10408D-02 -6.46957D-02 1.87740D-01 1.73013D+00 -5.07398D-02
38 4.77099D+00 2.27845D-01 -7.01126D-02 -2.46140D-02 -8.67017D-02 4.63607D-01 -4.58802D-03 -9.70434D-01 1.83754D-01 1.09109D-01
39 -1.04026D+01 -8.26655D-03 6.44748D-02 6.94168D-02 5.07567D-03 -1.48710D-01 -6.16656D-01 6.61925D-02 -4.17488D-01 -3.96211D-02
40 3.79281D-02 -2.38414D+01 -3.03449D+01 3.12713D+00 1.20352D-02 -2.07606D-01 1.88292D-03 6.42778D-01 -5.27342D-01 -7.48839D-02
41 1.90271D-02 -4.30230D+01 -1.14202D+02 6.58378D+00 2.03557D-01 -2.42508D-01 -2.01304D-02 6.23286D-01 -8.54371D-01 -6.11555D-02
42 4.12659D-01 3.19541D+00 5.12578D+00 -9.38281D-01 -9.64779D-02 1.39864D-01 1.14251D-02 -1.91982D-01 2.26921D-01 -4.54304D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.22655D+02
32 1.21629D+02 2.83630D+02
33 -1.35732D+01 -1.81020D+01 2.33054D+01
34 2.15923D-01 -1.72738D+00 -5.08114D-03 1.35412D+02
35 9.75057D-01 1.66720D-01 -1.15628D-01 -1.33016D+02 2.77703D+02
36 4.10548D-02 4.23691D-01 -4.71092D-02 -1.12434D+01 1.22084D+01 2.51013D+01
37 6.31467D-01 1.21809D+00 -1.41273D-01 9.78493D-01 8.67250D-01 -6.29991D-01 1.27512D+02
38 9.96874D-01 2.13018D+00 -1.51313D-01 -5.34934D-01 1.38727D+00 -1.69175D-02 1.28183D+02 2.84897D+02
39 -2.83877D-01 -4.99763D-01 -4.00764D-01 -5.79869D-01 -3.49769D-01 -4.31906D+00 -1.39009D+01 -1.87159D+01 2.58507D+01
40 -2.56700D-01 1.60294D+00 7.40091D-02 5.63205D-01 -5.74093D-01 -1.29945D-01 -4.83839D-02 4.27464D-01 -1.13717D-02 1.23710D+02
41 -9.62196D-01 -1.60262D+00 1.43210D-01 9.33484D-01 -7.06986D-01 -1.06752D-01 1.95367D-01 1.09197D-01 -2.55038D-02 1.66402D+02
42 8.26634D-02 -1.61421D-01 5.70119D-01 -2.14027D-01 1.00065D-01 -6.06951D-01 -1.23762D-01 -2.10950D-01 -7.63937D-02 -1.65497D+01
41 42
----- ----- ----- ----- -----
41 4.52098D+02
42 -2.57548D+01 5.36008D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -105.85 -14.85 10.00 37.02 45.04 78.75
1 -0.00077 -0.02589 0.01112 0.02533 0.01312 -0.09133
2 0.05684 -0.02635 0.04363 0.08938 0.09095 0.05793
3 0.00039 -0.16572 0.03662 -0.03658 -0.03793 0.00738
4 -0.00220 -0.02044 0.00650 0.02920 0.01763 -0.08763
5 0.08352 -0.01622 0.02482 0.05179 0.05396 0.03199
6 -0.00057 -0.11762 -0.01214 -0.01982 -0.01363 0.00884
7 -0.01451 -0.02693 0.02057 0.05435 0.06365 -0.06291
8 0.08951 -0.01036 0.01490 0.03113 0.03560 0.02003
9 0.00015 -0.08986 -0.03844 -0.09928 0.08432 -0.00327
10 -0.01514 -0.02180 0.01517 0.05775 0.06682 -0.06185
11 0.10310 0.00174 -0.00584 -0.00911 -0.00495 -0.00901
12 -0.00342 -0.04210 -0.08958 -0.08065 0.10112 0.00026
13 -0.00485 -0.01028 -0.00407 0.03594 0.02405 -0.08578
14 0.11030 0.00767 -0.01564 -0.02713 -0.02606 -0.02196
15 -0.00131 -0.02177 -0.11465 0.01839 0.02084 0.01498
16 0.00771 -0.00319 -0.01862 0.00905 -0.02296 -0.10670
17 0.10349 0.00182 -0.00568 -0.00674 -0.00803 -0.00787
18 0.00039 -0.04952 -0.08664 0.09966 -0.07515 0.02651
19 0.00912 -0.00859 -0.01306 0.00630 -0.02556 -0.10729
20 0.09032 -0.01043 0.01451 0.03317 0.03255 0.01708
21 -0.00214 -0.09660 -0.03622 0.08012 -0.09283 0.02421
22 -0.00499 -0.00457 -0.01102 0.03723 0.02444 -0.08516
23 0.11311 0.01895 -0.03471 -0.06419 -0.06359 -0.04785
24 -0.00250 0.02484 -0.16700 0.04258 0.03352 0.01814
25 -0.01910 -0.03311 0.02422 0.04205 0.04424 -0.07195
26 0.04805 -0.02906 0.04880 0.09886 0.10192 0.06564
27 0.00220 -0.17276 0.04766 -0.10515 0.01968 0.02680
28 -0.02444 -0.03642 0.03590 0.07246 0.09832 -0.04502
29 0.08389 -0.01499 0.02296 0.04565 0.05225 0.03088
30 0.00475 -0.10527 -0.01997 -0.17623 0.14663 -0.01491
31 -0.02334 -0.02688 0.02582 0.07730 0.10268 -0.04344
32 0.10788 0.00612 -0.01347 -0.02508 -0.01899 -0.02019
33 -0.00792 -0.02116 -0.10999 -0.14299 0.17648 -0.00825
34 0.01638 0.00627 -0.03415 -0.00894 -0.05723 -0.12210
35 0.10915 0.00671 -0.01405 -0.02239 -0.02562 -0.01835
36 0.00328 -0.03359 -0.10565 0.17616 -0.13562 0.03874
37 0.01691 -0.00345 -0.02388 -0.01352 -0.06141 -0.12365
38 0.08593 -0.01509 0.02213 0.04928 0.04670 0.02728
39 -0.00381 -0.11775 -0.01549 0.14069 -0.16765 0.03567
40 -0.00622 -0.00993 -0.00080 0.05513 0.05675 -0.06835
41 0.11340 0.02179 -0.03946 -0.07459 -0.07241 -0.05448
42 -0.00490 0.03758 -0.17922 -0.01598 0.09579 0.01790
7 8 9 10 11 12
Frequency 153.85 282.87 288.67 343.80 363.28 430.45
1 -0.01709 -0.00663 0.00143 0.01248 0.00757 -0.00495
2 -0.00368 -0.00212 0.00257 -0.13889 0.00056 -0.00349
3 -0.13365 -0.05236 0.04292 -0.00065 0.07886 -0.00816
4 0.00131 -0.00188 -0.00151 0.00422 -0.01577 -0.00331
5 -0.00061 -0.00040 0.00006 0.04906 -0.00141 0.00221
6 0.01991 0.00392 -0.00398 -0.00068 -0.11425 -0.00000
7 0.00781 -0.00213 -0.00089 -0.01046 -0.01084 0.01606
8 0.00062 -0.00149 0.00092 0.06336 -0.00226 0.00093
9 0.08066 -0.02097 0.00513 0.00216 -0.08874 0.12540
10 0.00798 0.00362 -0.00004 0.01028 0.01069 -0.01404
11 0.00085 -0.00015 -0.00081 0.05967 0.00115 -0.00846
12 0.08099 0.01851 0.01099 -0.00457 0.08854 -0.12550
13 0.00215 0.00485 -0.00121 -0.00509 0.01653 0.00351
14 0.00067 0.00064 -0.00063 0.04436 0.00273 -0.00442
15 0.02042 -0.00272 -0.00555 -0.00145 0.11441 -0.00044
16 0.00910 0.00101 -0.00434 -0.01297 0.01173 0.01359
17 0.00157 0.00108 -0.00013 0.05695 0.00341 -0.00199
18 0.08191 -0.01079 -0.01708 0.00068 0.09492 0.11822
19 0.00893 0.00331 -0.00393 0.00958 -0.01104 -0.01630
20 0.00067 0.00113 -0.00121 0.06046 0.00011 0.00038
21 0.08164 0.01538 -0.01228 -0.00237 -0.09540 -0.11777
22 -0.01633 0.00915 0.00370 -0.00797 -0.00591 0.00539
23 -0.00086 0.00130 0.00051 -0.14028 -0.00395 0.00368
24 -0.13354 0.03697 0.05670 0.00453 -0.07843 0.00834
25 -0.02256 0.08764 -0.06797 -0.14010 0.00666 0.00265
26 -0.00455 0.00914 -0.00518 -0.20494 0.00025 -0.00413
27 -0.17156 0.75689 -0.55787 0.01480 0.07595 0.09776
28 0.00825 -0.00642 0.00407 -0.00679 -0.01196 0.03643
29 0.00058 -0.00087 0.00188 0.06387 -0.00176 0.00509
30 0.08575 -0.06853 0.04730 0.00551 -0.10938 0.25690
31 0.00792 0.00495 0.00639 0.01054 0.01081 -0.02823
32 0.00145 0.00182 0.00006 0.05764 0.00256 -0.01138
33 0.08621 0.05156 0.06557 -0.00549 0.10906 -0.25665
34 0.00953 -0.00249 -0.00915 -0.00285 0.01382 0.02183
35 0.00161 -0.00016 -0.00108 0.06289 0.00280 -0.00425
36 0.08461 -0.02485 -0.05104 0.00046 0.12394 0.24073
37 0.00981 0.00794 -0.00780 -0.00443 -0.01259 -0.03192
38 0.00039 -0.00008 -0.00158 0.06838 -0.00163 -0.00068
39 0.08415 0.03862 -0.03960 -0.00099 -0.12504 -0.23882
40 -0.02122 -0.06193 -0.09171 0.14280 -0.00299 -0.01444
41 -0.00115 -0.00666 -0.01060 -0.20040 -0.00516 0.00510
42 -0.16970 -0.56237 -0.75381 -0.01719 -0.07998 -0.09871
13 14 15 16 17 18
Frequency 447.55 467.08 519.95 665.24 712.34 769.92
1 -0.00708 -0.13048 -0.00441 0.00004 0.00152 -0.12650
2 -0.08914 0.00466 -0.00085 -0.03821 0.00000 -0.00432
3 0.00310 0.01534 -0.02875 0.00048 0.01171 0.01578
4 -0.01067 -0.10189 0.01585 0.00092 -0.01603 -0.02438
5 0.08568 -0.01108 0.00304 -0.03434 -0.00216 -0.00009
6 -0.00179 0.01329 0.14864 0.00132 -0.14491 -0.00186
7 0.02795 -0.02004 -0.00354 0.11687 0.00864 0.08707
8 0.07113 -0.05070 0.00048 -0.06644 0.00125 -0.01916
9 -0.01025 0.00241 -0.02569 -0.01183 0.06973 -0.00546
10 0.03461 0.00630 -0.00321 0.11486 -0.00761 0.08638
11 -0.08297 -0.03194 -0.00173 0.06808 -0.00028 0.01672
12 0.00293 0.00035 -0.02616 -0.01242 -0.07006 -0.00594
13 0.01625 0.10343 0.01748 0.00148 0.01668 -0.01906
14 -0.08817 0.01356 0.00129 0.03447 0.00145 -0.00090
15 -0.00164 -0.01558 0.14834 -0.00067 0.14498 -0.00108
16 -0.02928 0.01474 -0.00313 -0.11460 -0.00978 0.08778
17 -0.07056 0.05533 -0.00052 0.06638 -0.00164 -0.01761
18 0.00047 -0.00788 -0.02753 0.01170 -0.07675 -0.00893
19 -0.03419 -0.00980 -0.00327 -0.11281 0.00848 0.08714
20 0.07720 0.03847 0.00057 -0.06866 0.00039 0.02481
21 0.00751 0.00566 -0.02759 0.01228 0.07699 -0.00934
22 0.02251 0.13652 -0.00285 0.00107 -0.00029 -0.12005
23 0.09103 -0.01138 -0.00055 0.03673 0.00016 0.00035
24 -0.00411 -0.01450 -0.02856 -0.00055 -0.01178 0.01454
25 -0.16022 -0.11189 -0.00831 -0.03600 0.00416 -0.09031
26 -0.15481 0.01552 -0.00168 -0.05280 0.00034 0.01317
27 0.01494 -0.00878 -0.04873 0.00481 0.03626 0.01457
28 0.12114 0.03123 -0.03565 0.09394 0.02629 0.14650
29 0.12494 -0.01886 -0.00260 -0.07924 0.00328 0.01665
30 -0.02536 -0.00600 -0.31404 -0.01878 0.22715 -0.04148
31 0.11597 -0.07043 -0.03609 0.09048 -0.02511 0.14180
32 -0.12460 0.01184 -0.00651 0.08096 -0.00257 -0.01603
33 0.00289 0.01247 -0.31436 -0.01952 -0.22588 -0.04077
34 -0.13103 -0.04321 -0.03735 -0.09397 -0.02846 0.14636
35 -0.13233 0.01827 -0.00518 0.07874 -0.00353 0.01787
36 0.00898 -0.00144 -0.30931 0.01507 -0.23701 -0.02148
37 -0.11940 0.06971 -0.03624 -0.09127 0.02625 0.15311
38 0.12660 -0.00884 -0.00349 -0.08035 0.00322 -0.01320
39 0.02041 0.00139 -0.30964 0.01512 0.23677 -0.02075
40 -0.13727 0.15262 -0.00592 -0.03255 -0.00489 -0.08408
41 0.15545 -0.01456 -0.00057 0.04964 0.00052 -0.01605
42 0.01994 0.00239 -0.04885 0.00340 -0.03612 0.01129
19 20 21 22 23 24
Frequency 790.60 842.04 862.12 899.76 958.26 1041.95
1 -0.00657 0.00410 -0.06835 0.00151 0.00080 -0.00585
2 -0.00066 0.00031 -0.00024 0.00012 0.00008 0.00043
3 -0.01034 0.01540 0.00769 0.00818 0.00489 0.00059
4 0.00476 -0.00996 0.01708 -0.00426 -0.00283 0.00026
5 0.00049 -0.00146 0.00114 -0.00101 0.00132 0.00016
6 0.04630 -0.08710 -0.00017 -0.02982 -0.02143 0.00034
7 -0.00549 0.00141 -0.02846 0.01029 -0.00007 -0.01358
8 -0.00355 0.00309 0.12081 0.00272 -0.00060 0.11343
9 -0.09016 0.02910 0.00077 0.10281 -0.01491 -0.00044
10 -0.00556 0.00224 0.02732 -0.01024 0.00030 -0.00989
11 0.00122 0.00158 0.12388 -0.00013 0.00029 -0.11310
12 -0.08987 0.02906 -0.00452 -0.10294 0.01490 0.00245
13 0.00503 -0.01078 -0.01479 0.00438 0.00279 0.00245
14 0.00078 -0.00085 0.00123 0.00007 0.00207 0.00070
15 0.04589 -0.08707 0.00225 0.02979 0.02135 0.00048
16 0.00533 0.00819 0.02890 -0.00221 -0.00944 -0.01307
17 0.00021 0.00171 -0.12426 0.00007 -0.00345 0.11188
18 0.02840 0.08923 -0.00151 -0.01384 -0.10218 -0.00086
19 0.00501 0.00765 -0.02307 0.00196 0.00949 -0.01064
20 -0.00012 -0.00264 -0.12358 0.00006 -0.00038 -0.11396
21 0.02823 0.08919 0.00176 0.01392 0.10229 0.00234
22 -0.00561 0.00576 0.06657 -0.00152 -0.00089 -0.00478
23 0.00034 0.00026 0.00186 0.00012 -0.00026 0.00009
24 -0.01041 0.01515 -0.00824 -0.00818 -0.00483 0.00037
25 -0.00180 0.00542 -0.06147 0.00157 -0.00186 -0.00850
26 0.00002 0.00026 0.00459 0.00071 -0.00176 -0.00275
27 0.02605 0.03194 0.00806 -0.00581 0.01419 0.00453
28 0.07053 -0.01884 -0.10573 -0.06963 0.01309 0.19018
29 0.00637 -0.00029 0.08169 -0.00643 0.00032 0.23125
30 0.55133 -0.12229 0.01123 -0.58567 0.08979 -0.02120
31 0.06992 -0.01548 0.10395 0.07057 -0.01364 0.19347
32 0.01021 -0.00076 0.08802 0.00968 -0.00142 -0.22327
33 0.55118 -0.12281 -0.01389 0.58641 -0.08974 -0.01719
34 -0.02170 -0.06214 0.11401 0.00750 0.07328 0.20117
35 -0.00167 -0.00602 -0.07901 0.00055 0.00660 0.24151
36 -0.22658 -0.52403 -0.00636 0.07758 0.58967 -0.02153
37 -0.02180 -0.06430 -0.10591 -0.00754 -0.07480 0.20445
38 -0.00541 -0.01114 -0.08163 -0.00204 -0.00826 -0.23661
39 -0.22677 -0.52327 0.02386 -0.07788 -0.59002 -0.01741
40 -0.00070 0.00673 0.06139 -0.00041 0.00313 -0.00310
41 0.00050 0.00098 0.00594 0.00054 -0.00249 0.00117
42 0.02596 0.03206 -0.00695 0.00575 -0.01466 0.00343
25 26 27 28 29 30
Frequency 1129.31 1183.19 1186.76 1197.83 1272.27 1287.61
1 0.00810 0.04873 -0.00329 -0.04604 0.06128 0.06606
2 0.00671 0.03520 0.00680 -0.03496 -0.00977 -0.00625
3 -0.00103 -0.00614 0.00029 0.00580 -0.00700 -0.00762
4 -0.00033 -0.04472 0.01143 0.05008 -0.14040 -0.13275
5 0.04274 0.07618 0.00687 -0.04949 -0.02711 -0.03257
6 -0.00058 0.00411 -0.00146 -0.00515 0.01688 0.01600
7 0.05133 -0.03170 -0.04779 -0.00825 -0.00228 -0.06421
8 -0.03878 -0.03536 -0.03243 0.02995 -0.03583 0.03681
9 -0.00473 0.00434 0.00603 0.00041 0.00075 0.00670
10 -0.04995 0.03317 0.04875 -0.00584 0.00359 0.06310
11 -0.03976 -0.03221 -0.02982 -0.03440 0.04104 0.03314
12 0.00585 -0.00344 -0.00528 0.00116 -0.00127 -0.00772
13 -0.00114 0.03827 -0.01324 0.04480 -0.12393 0.14973
14 0.04333 0.07417 0.00357 0.05551 0.01977 -0.02934
15 -0.00058 -0.00571 0.00152 -0.00590 0.01407 -0.01740
16 0.05672 -0.01165 0.02264 -0.00950 0.00799 0.06720
17 -0.03223 -0.05390 0.02454 -0.00765 -0.05107 0.00093
18 -0.00513 0.00235 -0.00297 0.00138 -0.00025 -0.00778
19 -0.05525 0.01471 -0.02265 -0.00751 -0.00254 -0.06714
20 -0.03203 -0.05368 0.02296 0.00629 0.05054 -0.00727
21 0.00600 -0.00112 0.00233 0.00083 -0.00044 0.00794
22 -0.00862 -0.04722 0.00489 -0.04696 0.05257 -0.07569
23 0.00672 0.03209 0.00542 0.03622 0.01014 -0.00773
24 0.00101 0.00512 -0.00060 0.00490 -0.00620 0.00907
25 -0.16554 -0.44346 -0.06967 0.45976 0.19201 0.15658
26 -0.07077 -0.18489 -0.02268 0.19177 0.05026 0.03398
27 0.01990 0.05316 0.00916 -0.05421 -0.02941 -0.02299
28 0.32733 -0.08531 -0.45745 0.09103 0.30641 -0.00886
29 0.12171 -0.06799 -0.27311 0.08984 0.15230 0.08302
30 -0.04711 0.01073 0.05738 -0.01084 -0.03502 0.00603
31 -0.33152 0.07816 0.45962 0.12625 0.31507 -0.02863
32 0.11304 -0.05852 -0.25525 -0.10986 -0.13538 0.09753
33 0.04306 -0.00821 -0.04929 -0.01318 -0.03361 -0.00400
34 0.41640 -0.17796 0.33311 -0.23322 0.14103 0.06356
35 0.18556 -0.15919 0.21509 -0.14442 0.03342 -0.01447
36 -0.06208 0.01825 -0.04208 0.02667 -0.01637 -0.00923
37 -0.42684 0.19119 -0.32819 -0.23362 0.13225 -0.09582
38 0.17817 -0.15885 0.19810 0.13672 -0.03128 -0.00298
39 0.05739 -0.01474 0.03511 0.02468 -0.01423 0.01301
40 0.17415 0.42064 0.04559 0.49857 0.17316 -0.16377
41 -0.06964 -0.16191 -0.01158 -0.18995 -0.04180 0.02901
42 -0.01923 -0.04553 -0.00605 -0.05418 -0.02529 0.02347
31 32 33 34 35 36
Frequency 1363.45 1368.37 1511.93 1552.88 1648.12 1659.43
1 0.01352 -0.00764 0.00771 0.01879 -0.00610 -0.01062
2 0.02158 -0.02854 0.03118 -0.00311 -0.01932 0.00293
3 -0.00186 0.00127 -0.00132 -0.00215 0.00097 0.00119
4 0.00434 -0.00601 0.01077 -0.10748 -0.00632 0.08914
5 -0.10253 0.05000 -0.10591 -0.00783 0.14654 -0.00935
6 0.00095 0.00001 0.00023 0.01272 -0.00132 -0.01025
7 0.09607 0.03864 -0.08003 0.06550 -0.03539 -0.11126
8 0.04816 0.02587 0.02240 0.07265 -0.07967 -0.02971
9 -0.01172 -0.00487 0.00878 -0.00868 0.00527 0.01332
10 -0.10150 0.02507 0.08040 0.06518 -0.02682 0.11618
11 0.04780 -0.01819 0.02437 -0.07095 0.07513 -0.03577
12 0.01094 -0.00262 -0.00958 -0.00678 0.00222 -0.01295
13 -0.00092 -0.00367 -0.01035 -0.10776 -0.01195 -0.08938
14 -0.09420 -0.06417 -0.10781 0.00704 -0.14625 0.00495
15 0.00145 0.00146 0.00274 0.01271 0.00329 0.01041
16 0.09135 -0.03639 -0.09443 0.05467 0.04261 0.11581
17 0.04914 -0.03815 0.02448 0.05698 0.08659 0.03140
18 -0.01104 0.00468 0.01041 -0.00736 -0.00619 -0.01385
19 -0.08588 -0.05212 0.09508 0.05690 0.03071 -0.12024
20 0.04037 0.04374 0.02567 -0.05662 -0.08199 0.03649
21 0.00917 0.00535 -0.01122 -0.00606 -0.00253 0.01339
22 -0.01228 -0.01136 -0.00818 0.02127 -0.00478 0.01163
23 0.01607 0.03107 0.03193 0.00244 0.01891 0.00102
24 0.00121 0.00088 0.00041 -0.00257 0.00029 -0.00134
25 -0.28563 0.27023 -0.24023 0.06047 0.14933 -0.03959
26 -0.11706 0.09929 -0.08575 0.01669 0.05693 -0.01272
27 0.03568 -0.03385 0.03054 -0.00876 -0.01893 0.00647
28 -0.08118 -0.30148 0.12886 -0.27658 0.10012 0.10666
29 -0.05574 -0.16964 0.14740 -0.11670 -0.00502 0.09735
30 0.00790 0.03690 -0.01213 0.03569 -0.01279 -0.01340
31 0.12277 -0.29061 -0.13707 -0.27604 0.08754 -0.12125
32 -0.07493 0.15140 0.14544 0.10572 0.01651 0.09299
33 -0.01102 0.03140 0.00924 0.03258 -0.01156 0.01244
34 -0.10802 0.34663 0.10558 -0.23168 -0.12201 -0.10400
35 -0.06972 0.19322 0.15280 -0.11007 -0.00412 -0.10468
36 0.01116 -0.04286 -0.00718 0.03017 0.01545 0.01347
37 0.05579 0.36604 -0.11383 -0.23474 -0.10782 0.11689
38 -0.03867 -0.19335 0.15007 0.10323 -0.01224 -0.10005
39 -0.00350 -0.03954 0.00373 0.02817 0.01407 -0.01210
40 0.24129 0.31103 0.24953 0.05301 0.15245 0.02381
41 -0.09325 -0.10709 -0.07985 -0.01113 -0.05266 -0.00584
42 -0.02727 -0.03617 -0.02885 -0.00712 -0.01781 -0.00404
37 38 39 40 41 42
Frequency 3149.07 3169.93 3188.18 3212.78 3828.39 3830.31
1 0.00055 -0.00054 0.00060 -0.00007 0.01992 -0.01542
2 0.00004 -0.00004 -0.00032 -0.00015 -0.04271 0.03383
3 -0.00006 0.00006 -0.00007 0.00001 -0.00172 0.00132
4 -0.00208 0.00319 -0.00190 0.00142 0.00057 -0.00045
5 -0.00125 0.00074 0.00119 -0.00138 -0.00158 0.00142
6 0.00026 -0.00038 0.00020 -0.00014 -0.00004 0.00003
7 -0.02732 0.02844 -0.00247 -0.00922 -0.00037 0.00025
8 0.04997 -0.04788 0.00410 0.01666 0.00035 -0.00050
9 0.00245 -0.00261 0.00023 0.00083 0.00004 -0.00002
10 -0.02569 -0.02704 -0.00236 0.00873 0.00031 0.00057
11 -0.05058 -0.04873 -0.00420 0.01690 0.00030 0.00114
12 0.00369 0.00384 0.00033 -0.00126 -0.00004 -0.00008
13 -0.00213 -0.00319 -0.00190 -0.00138 -0.00041 -0.00050
14 0.00118 0.00059 -0.00127 -0.00136 -0.00123 -0.00174
15 0.00023 0.00037 0.00024 0.00018 0.00006 0.00008
16 0.00304 -0.01145 -0.02823 -0.02905 0.00010 -0.00025
17 -0.00506 0.01773 0.04989 0.04665 0.00055 0.00075
18 -0.00029 0.00107 0.00258 0.00273 -0.00002 0.00002
19 0.00285 0.01100 -0.02646 0.02782 -0.00023 -0.00002
20 0.00509 0.01822 -0.05021 0.04783 0.00048 -0.00013
21 -0.00040 -0.00151 0.00375 -0.00389 0.00002 0.00000
22 0.00042 0.00026 0.00077 0.00054 -0.01483 -0.01826
23 -0.00024 -0.00066 0.00066 0.00093 -0.03426 -0.04322
24 -0.00005 -0.00002 -0.00010 -0.00008 0.00220 0.00272
25 0.00405 -0.00299 0.00067 -0.00232 -0.30913 0.24508
26 0.00105 -0.00060 0.00304 0.00442 0.69137 -0.54781
27 -0.00043 0.00038 -0.00006 0.00024 0.02663 -0.02111
28 0.33467 -0.31720 0.03208 0.11519 0.00236 0.00226
29 -0.58408 0.54645 -0.05520 -0.20010 -0.00145 -0.00500
30 -0.03099 0.02940 -0.00296 -0.01059 -0.00010 -0.00031
31 0.31557 0.30151 0.03055 -0.10935 -0.00310 -0.00374
32 0.59188 0.55606 0.05642 -0.20342 -0.00369 -0.00585
33 -0.04529 -0.04360 -0.00435 0.01578 0.00043 0.00049
34 -0.03331 0.11650 0.34568 0.32562 0.00083 0.00538
35 0.05391 -0.19550 -0.57966 -0.53989 -0.00026 -0.00815
36 0.00300 -0.01000 -0.03273 -0.03115 0.00010 -0.00068
37 -0.03123 -0.11187 0.32458 -0.31233 0.00122 0.00015
38 -0.05424 -0.20063 0.58438 -0.55285 0.00190 -0.00005
39 0.00417 0.01500 -0.04594 0.04487 -0.00037 0.00015
40 0.00559 0.00636 0.00039 -0.00290 0.22812 0.28814
41 0.00132 0.00576 -0.00676 -0.00702 0.55423 0.69958
42 -0.00095 -0.00049 -0.00038 0.00055 -0.03428 -0.04369
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -105.852 || -0.039 0.198 -0.002
2 -14.852 || 0.005 -0.002 -0.003
3 9.997 || -0.037 -0.009 0.013
4 37.023 || 0.044 0.019 -0.185
5 45.043 || 0.080 0.033 0.176
6 78.749 || 0.228 0.017 0.015
7 153.847 || -0.029 -0.008 0.090
8 282.868 || -0.008 -0.024 0.321
9 288.675 || 0.085 0.041 2.151
10 343.804 || 0.004 -0.173 0.012
11 363.277 || 0.011 0.011 0.008
12 430.450 || -0.015 0.102 -0.010
13 447.550 || -0.549 -0.010 0.065
14 467.085 || 0.053 0.034 -0.008
15 519.954 || 0.080 0.002 0.757
16 665.237 || -0.302 -0.005 0.029
17 712.339 || -0.008 -0.024 0.003
18 769.918 || 1.021 0.017 -0.159
19 790.597 || 0.093 0.020 0.694
20 842.038 || -0.102 -0.026 -1.061
21 862.120 || 0.033 -0.182 0.015
22 899.763 || 0.007 -0.075 0.005
23 958.255 || -0.003 -0.101 0.013
24 1041.947 || -0.299 -0.002 0.059
25 1129.311 || 0.010 0.179 -0.005
26 1183.187 || -0.098 -0.374 0.016
27 1186.760 || -0.068 -0.121 0.010
28 1197.834 || 2.998 0.025 -0.345
29 1272.270 || -1.624 -0.017 0.177
30 1287.610 || 0.137 0.133 -0.017
31 1363.451 || -0.122 0.142 0.012
32 1368.375 || 1.402 0.030 -0.164
33 1511.935 || -0.026 0.289 0.000
34 1552.883 || -2.547 -0.037 0.295
35 1648.116 || 0.264 0.002 -0.033
36 1659.429 || -0.034 0.011 0.004
37 3149.074 || -0.415 -0.003 0.048
38 3169.932 || 0.010 0.037 -0.001
39 3188.185 || -0.072 -0.002 0.010
40 3212.781 || -0.014 -0.218 0.005
41 3828.388 || -0.202 0.654 0.015
42 3830.311 || 1.666 0.096 -0.195
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -105.852 || 0.001766 0.041 1.722 0.517
2 -14.852 || 0.000002 0.000 0.002 0.000
3 9.997 || 0.000069 0.002 0.068 0.020
4 37.023 || 0.001583 0.037 1.544 0.464
5 45.043 || 0.001673 0.039 1.631 0.490
6 78.749 || 0.002285 0.053 2.227 0.669
7 153.847 || 0.000389 0.009 0.380 0.114
8 282.868 || 0.004481 0.103 4.368 1.313
9 288.675 || 0.200931 4.636 195.877 58.860
10 343.804 || 0.001309 0.030 1.276 0.383
11 363.277 || 0.000013 0.000 0.012 0.004
12 430.450 || 0.000462 0.011 0.451 0.135
13 447.550 || 0.013240 0.305 12.907 3.878
14 467.085 || 0.000172 0.004 0.167 0.050
15 519.954 || 0.025097 0.579 24.465 7.352
16 665.237 || 0.003979 0.092 3.879 1.165
17 712.339 || 0.000029 0.001 0.028 0.008
18 769.918 || 0.046301 1.068 45.137 13.563
19 790.597 || 0.021266 0.491 20.731 6.229
20 842.038 || 0.049319 1.138 48.079 14.447
21 862.120 || 0.001496 0.035 1.458 0.438
22 899.763 || 0.000246 0.006 0.240 0.072
23 958.255 || 0.000450 0.010 0.439 0.132
24 1041.947 || 0.004016 0.093 3.915 1.176
25 1129.311 || 0.001396 0.032 1.361 0.409
26 1183.187 || 0.006486 0.150 6.323 1.900
27 1186.760 || 0.000838 0.019 0.817 0.245
28 1197.834 || 0.394702 9.106 384.775 115.622
29 1272.270 || 0.115730 2.670 112.820 33.901
30 1287.610 || 0.001590 0.037 1.550 0.466
31 1363.451 || 0.001520 0.035 1.482 0.445
32 1368.375 || 0.086383 1.993 84.211 25.305
33 1511.935 || 0.003661 0.084 3.569 1.072
34 1552.883 || 0.285135 6.578 277.963 83.526
35 1648.116 || 0.003069 0.071 2.992 0.899
36 1659.429 || 0.000057 0.001 0.056 0.017
37 3149.074 || 0.007565 0.175 7.375 2.216
38 3169.932 || 0.000064 0.001 0.062 0.019
39 3188.185 || 0.000231 0.005 0.225 0.068
40 3212.781 || 0.002066 0.048 2.014 0.605
41 3828.388 || 0.020309 0.469 19.798 5.949
42 3830.311 || 0.122392 2.824 119.314 35.853
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.8934D-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 2.90002D+01
2 -9.27902D+00 3.48149D+01
3 -3.07785D+00 6.16453D-01 1.73328D+00
4 -1.97798D+01 8.19776D-01 1.96731D+00 5.51356D+01
5 -2.95968D+00 -7.68095D+00 4.17395D-01 -7.11283D-01 5.82310D+01
6 2.00773D+00 -2.87307D-02 -2.82477D+00 -5.05127D+00 -5.71280D-01 1.26740D+01
7 -3.02764D+00 -3.17822D+00 4.54501D-01 -1.36639D+01 -2.39735D+00 1.01505D+00 5.69479D+01
8 -4.02555D-01 1.08028D-01 5.17433D-02 -9.05808D+00 -2.33781D+01 1.30420D+00 -2.40387D+00 5.89057D+01
9 4.58552D-01 3.87333D-01 4.17358D-01 1.07939D+00 5.37972D-01 -5.37308D+00 -5.46622D+00 -4.44500D-01 1.03950D+01
10 -1.63946D-01 3.33556D-01 6.85884D-02 -2.12325D+00 -7.09883D+00 3.82971D-01 -2.73136D+01 2.22502D+00 2.62721D+00 5.68961D+01
11 5.04759D-02 -5.76751D-01 1.08456D-02 -2.68244D+00 2.95144D+00 2.77351D-01 -2.60061D+00 -1.01937D+01 3.94470D-01 2.17507D+00
12 5.93756D-02 -2.64680D-02 4.90195D-01 3.76910D-01 8.49573D-01 2.28339D-01 2.70341D+00 -1.90442D-01 -4.56317D+00 -5.54115D+00
13 4.96207D-01 -2.25419D-02 -5.70989D-02 -1.45049D-01 -3.14434D-02 -1.70113D-02 -2.25221D+00 2.46879D+00 2.58099D-01 -1.39663D+01
14 -1.83370D-01 5.85980D-01 8.34949D-03 2.41662D-01 -6.77733D+00 5.78259D-02 6.72376D+00 3.18924D+00 -8.28999D-01 2.87067D+00
15 -1.10725D-01 -1.73427D-02 -7.74525D-02 1.25871D-02 7.77895D-02 -3.97513D-01 2.64147D-01 -2.76715D-01 2.60914D-01 1.02564D+00
16 -1.55692D-01 -3.56449D-01 5.17329D-02 -2.43694D+00 6.74238D+00 2.34750D-01 -3.27080D+00 -1.91142D+00 3.88969D-01 4.64856D+00
17 -2.85281D-01 -7.11526D-01 4.20987D-02 2.50411D+00 3.33278D+00 -3.33316D-01 -2.29687D+00 -1.37720D+00 2.76837D-01 2.26193D+00
18 6.02244D-02 6.43594D-02 2.68896D-01 3.32863D-01 -8.73053D-01 3.47460D-01 3.70675D-01 2.25684D-01 -1.82595D-01 -5.06411D-01
19 -3.09212D+00 3.44404D+00 3.61887D-01 -1.32783D+01 2.65533D+00 8.49991D-01 4.65639D+00 2.20800D+00 -4.94053D-01 -3.41254D+00
20 1.10729D+00 4.16714D-01 -1.25852D-01 8.68906D+00 -2.29129D+01 -7.60700D-01 -1.98175D+00 -4.73931D+00 3.10422D-01 2.28409D+00
21 4.33167D-01 -3.95430D-01 4.07342D-01 7.52980D-01 -5.60956D-02 -5.74276D+00 -4.43271D-01 -2.25888D-01 6.95085D-01 3.17103D-01
22 -7.68953D-01 2.92379D-02 8.94546D-02 5.60933D-01 1.73608D-01 -6.65927D-02 1.42060D-01 1.35178D-01 4.44205D-02 -2.93402D+00
23 -4.17672D-02 4.02792D-03 2.73158D-03 -8.12824D-03 5.09399D-01 -8.18007D-03 -4.85695D-01 -5.34536D-01 6.87353D-02 3.17050D+00
24 1.10741D-01 9.86895D-04 -3.77176D-02 -9.48615D-02 -1.84345D-02 -7.92583D-02 2.89418D-02 -3.24347D-02 4.92607D-01 3.43377D-01
25 -2.59912D+01 3.31529D+01 2.50480D+00 -7.69870D+00 1.32379D+01 6.43848D-01 6.33349D-01 7.11199D-02 -6.12739D-02 -2.65233D-01
26 4.56977D+01 -1.12264D+02 -3.76814D+00 2.56405D-01 4.68110D-01 -5.24667D-02 -9.33290D-01 1.24500D+00 8.49637D-02 -2.16654D-01
27 2.20919D+00 -2.32471D+00 -7.02013D-01 1.19636D+00 -1.60880D+00 -1.03172D+00 -7.53704D-02 5.21513D-02 -3.64327D-02 -1.25278D-02
28 1.02456D+00 4.99752D-02 -2.29889D-01 2.43896D+00 -3.18995D+00 -7.62865D-02 -3.60655D+01 3.28452D+01 2.69755D+00 -3.71274D+00
29 -8.84020D-02 3.90063D-01 -1.47649D-02 5.43027D+00 -5.93946D+00 -5.26046D-01 3.28663D+01 -7.52132D+01 -2.85049D+00 3.09987D-01
30 -1.17861D-01 -1.89339D-02 -9.36586D-01 -4.98828D-01 2.89665D-01 1.16469D+00 2.57377D+00 -2.85107D+00 -9.01723D+00 7.17293D-01
31 -4.49749D-02 -3.52286D-01 2.81571D-02 -1.40256D+00 5.12081D-02 4.04627D-01 -3.68456D+00 -8.67755D+00 6.15485D-01 -3.38839D+01
32 3.29054D-01 -7.96214D-02 -2.43637D-02 8.07051D-02 7.50329D-02 2.99215D-02 -2.94082D-01 3.59071D-01 5.12615D-02 -3.16095D+01
33 -4.78593D-03 3.25621D-02 1.25863D-01 3.42621D-01 1.01284D-01 1.75904D+00 6.87406D-01 1.04247D+00 3.70541D-01 3.25529D+00
34 3.12645D-02 4.83383D-01 6.46919D-03 -1.06159D+00 9.28824D-02 3.91619D-01 1.94136D-02 -5.78920D-01 -1.99850D-02 -1.21160D+00
35 -2.37446D-01 -1.12787D-01 3.66592D-02 -3.17363D-01 -6.62979D-02 7.21541D-02 -6.18492D-01 3.46388D-01 6.92899D-02 -1.82601D-01
36 -1.97794D-02 -6.05872D-02 7.52189D-02 3.96254D-01 -1.21564D-01 2.02322D+00 -1.29504D-01 1.13571D-01 -1.92250D-01 4.58208D-01
37 7.41044D-01 -1.83070D-01 -1.58972D-01 3.22466D+00 3.55810D+00 -2.10526D-01 -1.12539D+00 3.57155D-01 2.78393D-01 -1.30105D-01
38 2.72541D-01 4.53559D-01 -4.81370D-02 -5.35206D+00 -5.98146D+00 7.35736D-01 1.43986D-01 -1.47332D+00 3.09164D-02 7.51516D-01
39 -1.56014D-01 -9.09664D-03 -7.70086D-01 -2.80188D-01 -7.30906D-02 1.56277D+00 4.34155D-01 6.11026D-02 1.27811D+00 -9.80233D-02
40 5.31589D-01 1.09154D-01 -6.90325D-02 1.45301D-02 2.51693D-01 3.52706D-02 -3.99056D-01 -6.20883D-01 2.98532D-02 7.21380D-01
41 3.82712D-01 1.79449D-02 -4.40159D-02 1.77769D-01 5.15028D-01 -2.28132D-02 5.35600D-01 -8.81745D-01 -5.23792D-02 7.07859D-01
42 -1.25907D-01 -2.28256D-02 2.24128D-03 -1.05173D-03 -5.57789D-02 9.91363D-02 -4.65145D-02 1.51048D-01 -2.79644D-01 -1.13914D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.90444D+01
12 -9.26256D-01 1.04101D+01
13 9.34448D+00 8.71137D-01 5.52017D+01
14 -2.30480D+01 -9.79559D-02 4.79325D-01 5.82774D+01
15 -8.85422D-01 -5.34449D+00 -5.09287D+00 -7.07437D-01 1.26755D+01
16 -1.94934D+00 -4.35986D-01 -1.28820D+01 -2.29326D+00 8.65230D-01 5.90438D+01
17 -4.72835D+00 -1.97211D-01 -8.36517D+00 -2.32080D+01 1.21676D+00 -2.93822D+00 5.92491D+01
18 3.54504D-01 6.94346D-01 9.40644D-01 4.97247D-01 -5.77380D+00 -5.60579D+00 -3.51591D-01 1.12594D+01
19 1.83521D+00 3.55890D-01 -2.11702D+00 -6.88430D+00 3.85019D-01 -2.87527D+01 2.32400D+00 2.76134D+00 5.88152D+01
20 -1.26098D+00 -2.50874D-01 -2.65914D+00 3.06731D+00 2.71699D-01 -2.90016D+00 -1.10693D+01 4.27668D-01 2.82703D+00 5.94098D+01
21 -1.81839D-01 -1.71044D-01 3.74928D-01 8.21393D-01 3.18693D-01 2.82513D+00 -2.01697D-01 -4.92297D+00 -5.66070D+00 -9.88904D-01
22 3.40421D-01 3.96114D-01 -2.04174D+01 2.62329D+00 2.02826D+00 -2.76299D+00 -9.02085D-01 3.90889D-01 1.59894D-01 -4.74084D-02
23 2.00045D-01 -3.67217D-01 -9.90966D-01 -7.71439D+00 1.97282D-01 -3.64066D+00 2.69315D-01 4.25585D-01 4.50682D-01 -6.80670D-01
24 -4.21802D-02 4.38468D-01 2.09832D+00 -2.25384D-01 -2.81975D+00 4.34590D-01 1.16965D-01 3.97882D-01 -2.46511D-02 4.24777D-02
25 5.94298D-01 -7.43696D-04 2.51001D-01 -2.21098D-01 -2.95861D-02 -1.46997D-02 9.77642D-02 6.55733D-02 -2.51793D+00 -4.89977D-01
26 -9.16132D-01 -7.75856D-04 -1.67193D-01 3.35298D-01 -8.26737D-03 1.04357D-01 4.19149D-01 1.34780D-02 -1.97868D-02 4.43070D-01
27 -1.37873D-01 -2.75076D-01 1.23667D-02 -2.74753D-03 1.09215D-01 1.04840D-02 5.70145D-02 4.25594D-01 3.52651D-01 1.49117D-02
28 8.49667D+00 3.68884D-01 -1.16688D+00 -1.20362D-01 3.20242D-01 -8.82810D-02 -4.31669D-01 1.40515D-02 -8.58042D-01 -6.19128D-01
29 6.28862D-01 -7.10040D-02 -1.12070D-01 6.16972D-02 2.49207D-02 -7.29116D-01 3.88710D-01 8.69924D-02 -2.41391D-01 -1.32207D+00
30 -9.86137D-01 4.00919D-01 3.63623D-01 -7.37471D-02 1.76718D+00 -8.22147D-02 5.17517D-02 -2.30091D-01 3.88008D-01 1.37014D-01
31 -3.15547D+01 3.36195D+00 2.74715D+00 3.45158D+00 -2.70919D-01 -8.77086D-01 6.93419D-01 2.80971D-01 -7.78156D-02 4.46732D-01
32 -7.69740D+01 4.62694D+00 -5.22631D+00 -5.93050D+00 7.33179D-01 3.86818D-01 -1.25329D+00 3.20013D-03 7.55715D-01 4.13636D-01
33 4.65592D+00 -9.20373D+00 -3.31321D-01 -1.61051D-01 1.14580D+00 3.76332D-01 -5.82537D-02 1.40221D+00 -8.35714D-02 -8.54884D-02
34 -5.06420D-01 3.04663D-01 3.28824D+00 -3.27147D+00 -1.45680D-01 -3.77522D+01 3.47817D+01 2.74884D+00 -3.93694D+00 8.34357D+00
35 -1.49479D+00 4.06446D-02 5.56880D+00 -5.88800D+00 -5.28572D-01 3.45671D+01 -7.58188D+01 -3.09609D+00 2.42050D-01 1.10088D+00
36 6.90085D-02 1.27348D+00 -4.43966D-01 2.48188D-01 1.57233D+00 2.62271D+00 -3.09893D+00 -1.02263D+01 8.11997D-01 -1.01415D+00
37 4.22511D-01 -9.84355D-03 -9.14900D-01 -6.57274D-02 3.59260D-01 -3.53155D+00 -8.43258D+00 6.21741D-01 -3.57827D+01 -3.34724D+01
38 4.00467D-01 -1.11238D-01 2.94895D-01 -7.85637D-02 7.45639D-03 -3.43196D-01 8.67696D-01 7.58021D-02 -3.31840D+01 -7.77227D+01
39 -1.13641D-01 -1.90793D-01 3.66141D-01 1.58832D-01 2.02558D+00 7.38821D-01 1.02838D+00 6.34709D-01 3.33964D+00 4.77150D+00
40 -1.35633D-01 -7.76809D-02 -7.10228D+00 -1.34194D+01 8.93041D-01 -2.52645D+00 4.85970D-01 3.60768D-01 -4.85095D-02 -2.90739D-02
41 1.30348D+00 -1.10267D-01 -5.88388D-01 2.14120D-01 1.01111D-01 5.35935D-02 5.57852D-01 -2.97961D-03 -2.01688D-01 5.18171D-01
42 -2.50219D-02 -3.17988D-02 1.09748D+00 1.58515D+00 -1.07993D+00 3.58084D-01 -2.76372D-02 4.31312D-01 6.76108D-02 -7.31446D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.12727D+01
22 1.60337D-02 2.83255D+01
23 -4.59704D-02 8.97475D+00 3.53332D+01
24 2.78396D-01 -3.25261D+00 -1.52501D+00 1.77794D+00
25 3.57299D-01 3.66179D-01 -4.11860D-02 -3.64554D-02 1.34361D+02
26 -7.36005D-03 -3.52171D-01 -2.26962D-02 2.73811D-02 -1.76295D+02 4.41858D+02
27 4.28426D-01 -1.15128D-01 1.31362D-02 -5.39279D-03 -1.30291D+01 1.45170D+01 4.30310D+00
28 2.79870D-01 -2.19876D-01 3.46719D-01 5.03308D-02 4.78507D-02 1.02405D-01 3.49556D-03 1.30298D+02
29 4.98607D-02 -3.40705D-01 2.89320D-02 2.06009D-02 -1.86609D+00 -4.16045D-01 2.43919D-01 -1.26722D+02 2.76699D+02
30 1.39744D+00 2.55476D-02 -2.29846D-02 1.18393D-01 1.39134D-01 9.57325D-02 5.17906D-01 -1.09053D+01 1.13407D+01 2.25176D+01
31 -1.78811D-02 8.61468D-01 3.36503D-02 -2.02513D-01 5.60883D-01 -1.65680D-01 -9.90367D-02 8.40431D-01 9.61572D-01 -5.29343D-01
32 -1.14507D-01 2.98998D-02 4.96420D-01 -2.35456D-02 3.46000D-01 -5.22653D-01 2.62127D-02 -9.54487D-01 1.75123D+00 1.70509D-01
33 -2.25528D-01 -1.25523D-01 -3.16252D-02 -9.40065D-01 -5.58457D-02 -4.57656D-02 -5.66398D-02 -4.29451D-01 -4.39191D-01 -3.71693D+00
34 4.21418D-01 4.61731D-01 1.20679D-01 -1.23900D-01 8.61777D-05 -6.08407D-01 -8.91799D-02 7.68609D-01 -1.32193D+00 -1.36688D-01
35 -5.99096D-02 -3.52617D-01 5.14146D-01 8.08482D-03 -4.04049D-01 2.74798D-01 8.54477D-02 -1.15973D+00 2.01052D+00 2.03753D-01
36 6.58264D-01 -1.03688D-01 -1.74286D-02 -7.77085D-01 -1.00912D-01 2.38922D-01 -5.27752D-02 -2.73094D-01 4.48038D-01 -3.87238D-01
37 3.44325D+00 -2.21448D-01 -4.87493D-01 5.93880D-02 9.39186D-02 -8.30263D-02 -1.45588D-01 2.08064D-01 1.72454D+00 -5.93757D-02
38 4.77138D+00 2.30685D-01 -4.19299D-02 -1.90455D-02 5.54900D-02 -3.59812D-03 4.44102D-03 -1.06675D+00 8.22605D-02 1.72717D-01
39 -1.04177D+01 1.93845D-03 5.91613D-02 6.40342D-02 -3.39828D-02 -1.47130D-01 -6.14447D-01 3.14483D-02 -4.46744D-01 -3.70513D-02
40 5.44074D-02 -2.38945D+01 -3.03690D+01 3.15726D+00 1.89271D-01 -2.30006D-01 -1.03513D-01 7.67383D-01 -5.47888D-01 -8.54867D-02
41 -6.53164D-03 -4.31011D+01 -1.14316D+02 6.60654D+00 3.93611D-01 -7.42694D-01 -5.96842D-02 6.13511D-01 -9.30994D-01 2.79957D-02
42 4.24822D-01 3.22501D+00 5.13171D+00 -9.35562D-01 -1.17422D-01 1.41717D-01 3.22315D-02 -1.48872D-01 1.68023D-01 -4.78794D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.22564D+02
32 1.21711D+02 2.83824D+02
33 -1.35269D+01 -1.81274D+01 2.32705D+01
34 4.32521D-01 -1.65697D+00 -5.02652D-02 1.35398D+02
35 1.12918D+00 2.68098D-01 -2.03790D-01 -1.33070D+02 2.77706D+02
36 -2.76894D-03 4.46620D-01 -2.69996D-02 -1.12089D+01 1.22032D+01 2.50682D+01
37 7.92464D-01 1.45913D+00 -1.85585D-01 1.08977D+00 9.87795D-01 -6.11767D-01 1.27755D+02
38 1.03845D+00 2.01805D+00 -2.02302D-01 -5.93936D-01 1.29196D+00 1.22438D-01 1.28184D+02 2.84785D+02
39 -3.24977D-01 -5.60466D-01 -3.65286D-01 -6.00242D-01 -4.20428D-01 -4.33278D+00 -1.39247D+01 -1.86690D+01 2.58158D+01
40 -1.52397D-01 1.56612D+00 1.13132D-01 6.31029D-01 -6.02870D-01 -1.32190D-01 1.15511D-02 4.28156D-01 -6.34222D-02 1.23857D+02
41 -5.99282D-01 -1.52697D+00 5.39182D-02 7.48247D-01 -8.17984D-01 -2.27307D-02 2.56172D-01 -2.47165D-03 -8.34567D-02 1.66407D+02
42 8.37113D-02 -1.56477D-01 5.35216D-01 -2.17240D-01 3.92944D-02 -5.94491D-01 -1.42899D-01 -1.73768D-01 -2.98393D-02 -1.65022D+01
41 42
----- ----- ----- ----- -----
41 4.51680D+02
42 -2.57360D+01 5.32775D+00
center of mass
--------------
x = -0.00065426 y = -0.02506937 z = -0.00868156
moments of inertia (a.u.)
------------------
335.074056577111 -11.692409979135 139.105109828125
-11.692409979135 1217.427817478018 5.807640899077
139.105109828125 5.807640899077 1520.160796700053
Rotational Constants
--------------------
A= 0.188835 cm-1 ( 0.271686 K)
B= 0.049444 cm-1 ( 0.071138 K)
C= 0.039184 cm-1 ( 0.056376 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 67.975 kcal/mol ( 0.108324 au)
Thermal correction to Energy = 72.280 kcal/mol ( 0.115185 au)
Thermal correction to Enthalpy = 72.872 kcal/mol ( 0.116129 au)
Total Entropy = 80.887 cal/mol-K
- Translational = 39.985 cal/mol-K (mol. weight = 110.0368)
- Rotational = 27.867 cal/mol-K (symmetry # = 1)
- Vibrational = 13.034 cal/mol-K
Cv (constant volume heat capacity) = 26.832 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 20.873 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 -0.09506 -0.00532 0.00640 0.01615 -0.00657 0.00002
2 -0.00244 -0.00623 -0.12756 -0.00337 0.00380 0.10266
3 0.00166 -0.09091 -0.00111 0.08994 -0.12222 0.00198
4 -0.09522 -0.00263 0.00240 0.00843 -0.00374 0.00010
5 -0.00119 -0.00303 -0.06165 -0.00254 0.00197 0.09894
6 0.00098 -0.06609 -0.00016 0.02409 -0.09885 0.00068
7 -0.09639 0.00809 -0.05611 0.00313 -0.00836 0.00331
8 -0.00058 -0.00002 -0.02897 -0.00212 0.00010 0.09710
9 0.00048 0.04851 0.00011 -0.00827 -0.15550 0.00001
10 -0.09649 0.01028 -0.05692 -0.00463 -0.00513 0.00321
11 0.00069 0.00315 0.03797 -0.00128 -0.00172 0.09332
12 -0.00020 0.06782 0.00107 -0.07518 -0.12782 -0.00130
13 -0.09541 0.00176 0.00078 -0.00711 0.00274 -0.00010
14 0.00134 0.00331 0.07241 -0.00085 -0.00168 0.09138
15 -0.00038 -0.02743 0.00177 -0.10989 -0.04341 -0.00195
16 -0.09423 -0.00898 0.05938 -0.00179 0.00736 -0.00332
17 0.00072 0.00029 0.03957 -0.00127 0.00020 0.09324
18 0.00013 -0.14226 0.00150 -0.07736 0.01328 -0.00127
19 -0.09414 -0.01116 0.06018 0.00593 0.00415 -0.00322
20 -0.00054 -0.00287 -0.02703 -0.00210 0.00201 0.09699
21 0.00080 -0.16146 0.00054 -0.01080 -0.01426 0.00003
22 -0.09544 0.00339 0.00319 -0.01469 0.00627 -0.00038
23 0.00259 0.00637 0.13842 -0.00002 -0.00343 0.08766
24 -0.00104 -0.01421 0.00274 -0.17588 -0.01224 -0.00324
25 -0.09587 0.00122 -0.03636 0.01716 -0.01204 0.00245
26 -0.00279 -0.00602 -0.14584 -0.00359 0.00359 0.10369
27 0.00172 -0.01838 -0.00152 0.10843 -0.18168 0.00232
28 -0.09724 0.01480 -0.10136 0.00499 -0.01449 0.00590
29 -0.00108 -0.00008 -0.05537 -0.00245 0.00002 0.09859
30 0.00062 0.12339 -0.00044 0.01834 -0.22144 0.00050
31 -0.09741 0.01867 -0.10280 -0.00873 -0.00877 0.00572
32 0.00116 0.00552 0.06298 -0.00096 -0.00319 0.09191
33 -0.00058 0.15752 0.00128 -0.09993 -0.17251 -0.00182
34 -0.09340 -0.01555 0.10402 -0.00379 0.01348 -0.00588
35 0.00124 0.00046 0.06674 -0.00093 0.00020 0.09170
36 -0.00002 -0.21582 0.00205 -0.10474 0.07881 -0.00178
37 -0.09323 -0.01947 0.10546 0.01007 0.00770 -0.00570
38 -0.00102 -0.00520 -0.05283 -0.00243 0.00345 0.09845
39 0.00119 -0.25030 0.00032 0.01476 0.02937 0.00057
40 -0.09630 0.01109 -0.04000 -0.01778 0.00251 0.00200
41 0.00291 0.00828 0.15539 0.00020 -0.00462 0.08670
42 -0.00133 0.06848 0.00283 -0.19262 -0.05713 -0.00360
7 8 9 10 11 12
P.Frequency 153.73 281.00 288.10 342.74 363.18 430.35
1 -0.01621 -0.00925 0.00332 0.01256 0.00701 -0.00457
2 -0.00207 0.00150 0.00048 -0.13557 0.00068 -0.00172
3 -0.13451 -0.05650 0.03854 -0.00088 0.07884 -0.00806
4 0.00218 -0.00334 0.00033 0.00412 -0.01624 -0.00304
5 0.00036 -0.00126 0.00006 0.05435 -0.00175 0.00340
6 0.01896 0.00461 -0.00369 -0.00040 -0.11384 -0.00046
7 0.00927 -0.00326 0.00048 -0.01119 -0.01145 0.01616
8 0.00121 -0.00254 0.00103 0.06878 -0.00253 0.00207
9 0.08000 -0.02015 0.00549 0.00220 -0.08903 0.12529
10 0.00943 0.00197 0.00179 0.00951 0.01010 -0.01400
11 0.00078 -0.00085 -0.00060 0.06545 0.00118 -0.00709
12 0.08015 0.01672 0.01341 -0.00410 0.08900 -0.12533
13 0.00303 0.00270 0.00104 -0.00529 0.01612 0.00344
14 0.00023 -0.00006 -0.00055 0.05085 0.00297 -0.00302
15 0.01920 -0.00328 -0.00619 -0.00098 0.11412 -0.00023
16 0.00936 -0.00032 -0.00224 -0.01251 0.01153 0.01377
17 0.00146 0.00021 -0.00027 0.06276 0.00349 -0.00080
18 0.08062 -0.01015 -0.01923 0.00102 0.09443 0.11839
19 0.00918 0.00184 -0.00155 0.01002 -0.01121 -0.01616
20 0.00128 -0.00005 -0.00072 0.06597 -0.00013 0.00143
21 0.08045 0.01738 -0.01240 -0.00260 -0.09491 -0.11804
22 -0.01549 0.00720 0.00664 -0.00843 -0.00630 0.00523
23 -0.00192 0.00155 0.00139 -0.13267 -0.00298 0.00504
24 -0.13500 0.03518 0.05869 0.00426 -0.07831 0.00821
25 -0.02125 0.09318 -0.06162 -0.14041 0.00786 0.00278
26 -0.00282 0.01498 -0.00729 -0.20270 0.00082 -0.00258
27 -0.17116 0.78894 -0.50926 0.02962 0.08426 0.09689
28 0.01010 -0.00707 0.00514 -0.00875 -0.01256 0.03583
29 0.00138 -0.00182 0.00189 0.06812 -0.00198 0.00559
30 0.08565 -0.06805 0.04494 0.00452 -0.11074 0.25737
31 0.00974 0.00358 0.00810 0.01151 0.01048 -0.02769
32 0.00120 0.00063 0.00059 0.06195 0.00254 -0.01048
33 0.08579 0.04612 0.07021 -0.00587 0.11045 -0.25658
34 0.00934 -0.00261 -0.00817 -0.00417 0.01374 0.02163
35 0.00123 -0.00066 -0.00183 0.06715 0.00295 -0.00350
36 0.08356 -0.02186 -0.05410 0.00100 0.12314 0.24119
37 0.00965 0.00760 -0.00621 -0.00300 -0.01235 -0.03134
38 0.00120 -0.00149 -0.00051 0.07276 -0.00207 -0.00003
39 0.08320 0.04391 -0.03825 -0.00205 -0.12434 -0.23892
40 -0.01978 -0.05725 -0.09364 0.14281 -0.00462 -0.01388
41 -0.00228 -0.00575 -0.00992 -0.19379 -0.00425 0.00610
42 -0.16856 -0.51169 -0.78737 -0.02280 -0.08845 -0.09796
13 14 15 16 17 18
P.Frequency 448.90 466.94 520.06 665.38 712.05 766.95
1 -0.00339 -0.13112 -0.00365 -0.00034 0.00041 -0.12862
2 -0.08638 0.00300 -0.00019 -0.03787 -0.00036 -0.00476
3 0.00216 0.01545 -0.02908 0.00043 0.01178 0.01555
4 -0.00801 -0.10252 0.01622 0.00058 -0.01634 -0.02521
5 0.08750 -0.00879 0.00222 -0.03366 -0.00219 0.00009
6 -0.00074 0.01339 0.14881 0.00204 -0.14472 0.00097
7 0.02881 -0.01910 -0.00388 0.11678 0.00915 0.08519
8 0.07269 -0.04898 -0.00019 -0.06612 0.00125 -0.01622
9 -0.01034 0.00240 -0.02556 -0.01268 0.06928 -0.00821
10 0.03463 0.00741 -0.00360 0.11478 -0.00697 0.08488
11 -0.08233 -0.03475 -0.00096 0.06805 0.00007 0.01662
12 0.00278 0.00020 -0.02616 -0.01300 -0.07004 -0.00778
13 0.01435 0.10341 0.01764 0.00127 0.01625 -0.02129
14 -0.08904 0.01021 0.00196 0.03447 0.00168 -0.00077
15 -0.00041 -0.01551 0.14807 -0.00086 0.14535 -0.00000
16 -0.03023 0.01323 -0.00253 -0.11490 -0.00976 0.08685
17 -0.07212 0.05283 -0.00018 0.06649 -0.00156 -0.01789
18 0.00082 -0.00757 -0.02746 0.01225 -0.07668 -0.00806
19 -0.03477 -0.01144 -0.00265 -0.11317 0.00844 0.08580
20 0.07772 0.04016 -0.00001 -0.06798 0.00036 0.02272
21 0.00727 0.00576 -0.02770 0.01254 0.07676 -0.00952
22 0.01940 0.13664 -0.00234 0.00063 -0.00117 -0.12052
23 0.09071 -0.01109 -0.00072 0.03712 0.00059 0.00115
24 -0.00421 -0.01448 -0.02869 -0.00061 -0.01173 0.01431
25 -0.15593 -0.11618 -0.00591 -0.03658 0.00333 -0.08982
26 -0.15253 0.01225 -0.00043 -0.05272 0.00020 0.01397
27 0.02337 -0.00817 -0.04699 0.00525 0.03458 0.01161
28 0.12004 0.03478 -0.03702 0.09448 0.02808 0.14953
29 0.12538 -0.01558 -0.00394 -0.07882 0.00384 0.02141
30 -0.02805 -0.00648 -0.31414 -0.01763 0.22776 -0.03036
31 0.11756 -0.06752 -0.03730 0.09174 -0.02306 0.14768
32 -0.12491 0.00817 -0.00521 0.08046 -0.00304 -0.01888
33 -0.00004 0.01200 -0.31387 -0.01671 -0.22653 -0.02783
34 -0.13089 -0.04625 -0.03652 -0.09426 -0.02797 0.14823
35 -0.13312 0.01487 -0.00474 0.07880 -0.00326 0.01907
36 0.00755 -0.00102 -0.30892 0.01421 -0.23774 -0.02425
37 -0.12083 0.06625 -0.03562 -0.09071 0.02684 0.15276
38 0.12743 -0.00600 -0.00402 -0.08046 0.00289 -0.01611
39 0.01759 0.00142 -0.31022 0.01248 0.23677 -0.02583
40 -0.14118 0.14869 -0.00491 -0.03276 -0.00439 -0.08155
41 0.15546 -0.01246 -0.00109 0.04984 0.00043 -0.01649
42 0.01938 0.00282 -0.05127 0.00187 -0.03517 0.01079
19 20 21 22 23 24
P.Frequency 790.16 841.83 862.03 899.54 958.18 1038.35
1 -0.00366 0.00379 -0.06753 0.00122 0.00071 -0.00460
2 -0.00030 0.00044 -0.00082 -0.00010 0.00027 0.00041
3 -0.01055 0.01545 0.00753 0.00822 0.00488 0.00046
4 0.00565 -0.01005 0.01659 -0.00434 -0.00292 -0.00044
5 0.00068 -0.00160 0.00102 -0.00124 0.00149 0.00038
6 0.04619 -0.08736 0.00008 -0.02994 -0.02143 0.00055
7 -0.00814 0.00184 -0.02985 0.01031 -0.00022 -0.01403
8 -0.00254 0.00270 0.12155 0.00296 -0.00031 0.11293
9 -0.09022 0.02934 0.00034 0.10290 -0.01504 -0.00032
10 -0.00825 0.00262 0.02598 -0.01020 0.00031 -0.01193
11 -0.00054 0.00130 0.12256 -0.00001 0.00066 -0.11458
12 -0.08975 0.02904 -0.00414 -0.10311 0.01500 0.00284
13 0.00563 -0.01078 -0.01545 0.00444 0.00290 -0.00026
14 0.00089 -0.00107 0.00047 -0.00041 0.00242 -0.00019
15 0.04549 -0.08706 0.00210 0.02997 0.02130 0.00057
16 0.00364 0.00857 0.02691 -0.00208 -0.00931 -0.01548
17 0.00117 0.00168 -0.12404 -0.00062 -0.00350 0.11256
18 0.02909 0.08922 -0.00075 -0.01423 -0.10224 -0.00055
19 0.00359 0.00827 -0.02515 0.00190 0.00961 -0.01216
20 -0.00021 -0.00217 -0.12443 -0.00059 -0.00043 -0.11257
21 0.02871 0.08926 0.00198 0.01422 0.10233 0.00245
22 -0.00318 0.00522 0.06747 -0.00135 -0.00096 -0.00351
23 0.00014 -0.00003 0.00159 -0.00032 0.00007 -0.00025
24 -0.01057 0.01525 -0.00825 -0.00822 -0.00481 0.00027
25 -0.00040 0.00526 -0.05871 0.00213 -0.00204 -0.00519
26 -0.00016 0.00047 0.00487 0.00091 -0.00171 -0.00185
27 0.02451 0.03179 0.00728 -0.00503 0.01461 0.00211
28 0.06630 -0.01875 -0.10366 -0.06926 0.01227 0.19000
29 0.00655 -0.00080 0.08426 -0.00576 0.00006 0.23076
30 0.55140 -0.12409 0.01447 -0.58490 0.09132 -0.02355
31 0.06604 -0.01590 0.10371 0.06953 -0.01276 0.18912
32 0.00885 -0.00067 0.08647 0.01062 -0.00171 -0.22372
33 0.55157 -0.12394 -0.01351 0.58621 -0.09093 -0.01918
34 -0.02501 -0.06123 0.11518 0.00952 0.07228 0.20082
35 -0.00182 -0.00586 -0.07668 0.00112 0.00580 0.24328
36 -0.22682 -0.52343 -0.00909 0.07859 0.58950 -0.02118
37 -0.02449 -0.06337 -0.10667 -0.00822 -0.07393 0.20321
38 -0.00469 -0.01047 -0.08294 -0.00226 -0.00888 -0.23499
39 -0.22740 -0.52257 0.02289 -0.07796 -0.58974 -0.01775
40 0.00086 0.00542 0.06262 -0.00210 0.00381 -0.00270
41 0.00057 0.00100 0.00591 0.00094 -0.00264 0.00134
42 0.02480 0.03154 -0.00590 0.00528 -0.01499 0.00211
25 26 27 28 29 30
P.Frequency 1129.00 1180.55 1186.65 1200.32 1273.19 1287.18
1 0.00767 0.04681 0.00692 -0.04821 -0.05078 0.07483
2 0.00560 0.03679 -0.00447 -0.03410 0.00823 -0.00792
3 -0.00099 -0.00594 -0.00073 0.00600 0.00578 -0.00858
4 -0.00011 -0.04090 -0.01459 0.05565 0.11799 -0.15293
5 0.04079 0.07838 -0.00108 -0.04861 0.02334 -0.03791
6 -0.00057 0.00354 0.00177 -0.00572 -0.01445 0.01852
7 0.05158 -0.03355 0.04375 -0.00686 -0.00874 -0.06491
8 -0.03804 -0.03851 0.02954 0.02950 0.04120 0.03135
9 -0.00488 0.00474 -0.00553 0.00037 0.00037 0.00683
10 -0.05018 0.03525 -0.04524 -0.00757 0.00780 0.06480
11 -0.03848 -0.03699 0.02558 -0.03701 -0.03456 0.03682
12 0.00589 -0.00366 0.00493 0.00134 -0.00012 -0.00801
13 -0.00128 0.03581 0.01826 0.04320 0.14675 0.12921
14 0.04160 0.07601 0.00550 0.05482 -0.02527 -0.02292
15 -0.00050 -0.00553 -0.00227 -0.00604 -0.01659 -0.01512
16 0.05669 -0.00762 -0.02404 -0.00913 0.00101 0.06737
17 -0.03117 -0.05097 -0.02988 -0.00474 0.04932 -0.00695
18 -0.00522 0.00191 0.00327 0.00152 -0.00096 -0.00765
19 -0.05539 0.01160 0.02407 -0.00801 -0.00827 -0.06446
20 -0.03038 -0.05325 -0.02800 0.00619 -0.05101 -0.00083
21 0.00605 -0.00080 -0.00243 0.00092 0.00166 0.00754
22 -0.00831 -0.04564 -0.01096 -0.04509 -0.06386 -0.06768
23 0.00612 0.03270 -0.00104 0.03645 -0.01172 -0.00548
24 0.00097 0.00495 0.00124 0.00470 0.00749 0.00809
25 -0.15692 -0.45331 0.03914 0.44939 -0.16339 0.18840
26 -0.06736 -0.18776 0.00990 0.18878 -0.04384 0.04331
27 0.01879 0.05397 -0.00509 -0.05373 0.02575 -0.02668
28 0.33198 -0.12700 0.44937 0.07064 -0.30145 0.04266
29 0.12506 -0.09487 0.26784 0.07660 -0.13542 0.10978
30 -0.04634 0.01326 -0.05558 -0.01028 0.03422 0.00166
31 -0.33573 0.11836 -0.44358 0.13773 -0.31909 0.03109
32 0.11649 -0.08456 0.24401 -0.11905 0.15234 0.06830
33 0.04236 -0.01063 0.04770 -0.01353 0.03056 -0.01032
34 0.41859 -0.13813 -0.35786 -0.23132 -0.11311 0.07303
35 0.18802 -0.13442 -0.23494 -0.13989 -0.02593 -0.01524
36 -0.06139 0.01150 0.04426 0.02622 0.01317 -0.01064
37 -0.42977 0.14979 0.33900 -0.24606 -0.13302 -0.08012
38 0.18154 -0.13698 -0.20883 0.14379 0.02329 -0.00450
39 0.05626 -0.00928 -0.03595 0.02588 0.01573 0.01137
40 0.16658 0.42469 0.01166 0.49914 -0.20503 -0.11940
41 -0.06685 -0.16277 -0.01032 -0.18943 0.04902 0.01613
42 -0.01848 -0.04580 -0.00028 -0.05376 0.02838 0.01718
31 32 33 34 35 36
P.Frequency 1363.53 1369.44 1510.05 1558.78 1647.38 1659.44
1 0.01385 -0.00362 0.00771 0.01739 -0.00590 -0.01067
2 0.02449 -0.02589 0.03129 -0.00198 -0.01942 0.00279
3 -0.00195 0.00082 -0.00134 -0.00202 0.00095 0.00117
4 0.00575 -0.01079 0.01209 -0.10539 -0.00696 0.08901
5 -0.10587 0.03670 -0.10721 -0.00871 0.14666 -0.00828
6 0.00077 0.00089 0.00011 0.01239 -0.00121 -0.01028
7 0.09143 0.04911 -0.08009 0.06427 -0.03525 -0.11143
8 0.04475 0.03194 0.02159 0.07262 -0.07957 -0.03033
9 -0.01111 -0.00619 0.00879 -0.00854 0.00528 0.01334
10 -0.10466 0.01655 0.07937 0.06424 -0.02735 0.11592
11 0.04981 -0.01361 0.02428 -0.07019 0.07555 -0.03529
12 0.01128 -0.00168 -0.00946 -0.00668 0.00229 -0.01293
13 0.00157 -0.00635 -0.00984 -0.10723 -0.01070 -0.08956
14 -0.08753 -0.07351 -0.10727 0.00645 -0.14675 0.00380
15 0.00101 0.00198 0.00272 0.01271 0.00311 0.01045
16 0.09572 -0.02496 -0.09476 0.05389 0.04105 0.11626
17 0.05334 -0.03257 0.02356 0.05862 0.08619 0.03208
18 -0.01160 0.00329 0.01047 -0.00733 -0.00596 -0.01392
19 -0.08083 -0.05985 0.09453 0.05831 0.03173 -0.12000
20 0.03415 0.04818 0.02608 -0.05792 -0.08206 0.03571
21 0.00870 0.00614 -0.01117 -0.00620 -0.00263 0.01336
22 -0.01123 -0.01249 -0.00859 0.02100 -0.00494 0.01158
23 0.01202 0.03266 0.03158 0.00185 0.01923 0.00109
24 0.00115 0.00103 0.00049 -0.00256 0.00032 -0.00132
25 -0.31610 0.24265 -0.24708 0.04806 0.14948 -0.03869
26 -0.12849 0.08755 -0.08804 0.01178 0.05695 -0.01239
27 0.03934 -0.03083 0.03112 -0.00663 -0.01872 0.00576
28 -0.05262 -0.30969 0.12999 -0.27324 0.09886 0.10714
29 -0.04007 -0.17405 0.14791 -0.11518 -0.00570 0.09721
30 0.00360 0.03842 -0.01202 0.03520 -0.01186 -0.01394
31 0.15032 -0.27987 -0.12862 -0.27544 0.08706 -0.12012
32 -0.08871 0.14433 0.14096 0.10658 0.01737 0.09288
33 -0.01326 0.03048 0.00834 0.03243 -0.01053 0.01234
34 -0.14284 0.32852 0.10060 -0.24055 -0.11851 -0.10602
35 -0.08924 0.18108 0.14979 -0.11402 -0.00137 -0.10533
36 0.01493 -0.04094 -0.00575 0.03152 0.01444 0.01391
37 0.01794 0.36503 -0.11132 -0.24656 -0.10759 0.11559
38 -0.02056 -0.19309 0.14982 0.11018 -0.01188 -0.09992
39 0.00072 -0.03935 0.00322 0.02976 0.01339 -0.01220
40 0.19477 0.34120 0.25496 0.04403 0.15200 0.02537
41 -0.07722 -0.11899 -0.08168 -0.00740 -0.05255 -0.00632
42 -0.02151 -0.03992 -0.02891 -0.00595 -0.01723 -0.00390
37 38 39 40 41 42
P.Frequency 3149.30 3170.42 3188.10 3212.90 3825.25 3830.67
1 -0.00064 -0.00047 -0.00069 -0.00020 0.02023 -0.01497
2 0.00002 -0.00024 0.00035 0.00027 -0.04351 0.03301
3 0.00007 0.00006 0.00007 0.00001 -0.00175 0.00128
4 0.00206 0.00320 0.00190 0.00136 0.00057 -0.00037
5 0.00126 0.00086 -0.00121 -0.00166 -0.00150 0.00150
6 -0.00028 -0.00038 -0.00022 -0.00014 -0.00005 0.00003
7 0.02767 0.02816 0.00265 -0.00963 -0.00032 0.00028
8 -0.05032 -0.04723 -0.00410 0.01708 0.00038 -0.00066
9 -0.00250 -0.00258 -0.00025 0.00087 0.00003 -0.00002
10 0.02548 -0.02718 0.00249 0.00927 0.00030 0.00036
11 0.05003 -0.04888 0.00425 0.01771 0.00028 0.00112
12 -0.00368 0.00384 -0.00035 -0.00131 -0.00005 -0.00005
13 0.00197 -0.00325 0.00175 -0.00128 -0.00045 -0.00043
14 -0.00119 0.00076 0.00127 -0.00170 -0.00109 -0.00173
15 -0.00022 0.00037 -0.00023 0.00016 0.00007 0.00010
16 -0.00302 -0.01183 0.02808 -0.02916 0.00007 -0.00019
17 0.00518 0.01848 -0.04943 0.04668 0.00061 0.00066
18 0.00027 0.00110 -0.00260 0.00273 -0.00001 0.00001
19 -0.00287 0.01133 0.02677 0.02749 -0.00016 -0.00012
20 -0.00539 0.01880 0.05043 0.04721 0.00057 -0.00008
21 0.00041 -0.00157 -0.00380 -0.00383 0.00000 0.00001
22 -0.00042 0.00030 -0.00071 0.00055 -0.01450 -0.01859
23 0.00014 -0.00054 -0.00062 0.00091 -0.03349 -0.04391
24 0.00004 -0.00003 0.00007 -0.00007 0.00215 0.00278
25 -0.00384 -0.00392 -0.00059 -0.00031 -0.31424 0.23922
26 -0.00174 0.00107 -0.00351 0.00077 0.70189 -0.53376
27 0.00039 0.00055 0.00023 -0.00011 0.02699 -0.02067
28 -0.33760 -0.31332 -0.03292 0.11845 0.00261 0.00224
29 0.58923 0.53884 0.05665 -0.20428 -0.00300 -0.00404
30 0.03106 0.02922 0.00316 -0.01124 -0.00007 -0.00017
31 -0.31252 0.30239 -0.03138 -0.11447 -0.00328 -0.00227
32 -0.58651 0.55837 -0.05765 -0.21274 -0.00543 -0.00359
33 0.04462 -0.04386 0.00448 0.01674 0.00032 0.00036
34 0.03306 0.12158 -0.34331 0.32635 0.00087 0.00506
35 -0.05466 -0.20310 0.57574 -0.54129 -0.00205 -0.00699
36 -0.00294 -0.01052 0.03218 -0.03140 0.00027 -0.00064
37 0.03201 -0.11486 -0.32688 -0.30932 0.00024 0.00105
38 0.05664 -0.20684 -0.58815 -0.54604 -0.00030 0.00115
39 -0.00424 0.01536 0.04608 0.04447 -0.00031 -0.00006
40 -0.00512 0.00576 -0.00056 -0.00286 0.22265 0.29278
41 -0.00048 0.00508 0.00673 -0.00722 0.53991 0.71043
42 0.00072 -0.00053 0.00026 0.00064 -0.03342 -0.04432
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.173 0.009 -0.021
2 -0.000 || 0.004 0.009 0.222
3 0.000 || -0.192 0.008 0.008
4 0.000 || 0.022 0.006 0.003
5 0.000 || -0.001 0.001 -0.164
6 0.000 || 0.007 0.192 -0.003
7 153.727 || -0.029 -0.008 0.083
8 281.003 || 0.010 -0.023 0.458
9 288.105 || 0.096 0.042 2.124
10 342.735 || 0.006 -0.182 -0.001
11 363.178 || 0.009 0.012 0.008
12 430.348 || -0.015 0.103 -0.010
13 448.904 || -0.548 -0.010 0.072
14 466.942 || 0.040 0.033 -0.007
15 520.061 || 0.080 0.002 0.757
16 665.376 || -0.299 -0.005 0.028
17 712.046 || 0.000 -0.024 0.001
18 766.954 || 1.025 0.016 -0.146
19 790.159 || 0.074 0.020 0.690
20 841.833 || -0.099 -0.026 -1.065
21 862.030 || 0.025 -0.181 0.017
22 899.538 || 0.006 -0.074 0.006
23 958.181 || -0.005 -0.100 0.013
24 1038.346 || -0.327 0.000 0.054
25 1129.000 || 0.015 0.190 -0.006
26 1180.554 || -0.104 -0.386 0.015
27 1186.650 || 0.145 0.083 -0.018
28 1200.317 || 2.999 0.019 -0.347
29 1273.194 || 1.641 0.039 -0.181
30 1287.181 || -0.083 0.123 0.009
31 1363.535 || -0.274 0.136 0.030
32 1369.440 || 1.311 0.046 -0.155
33 1510.047 || -0.006 0.287 -0.001
34 1558.778 || -2.564 -0.035 0.299
35 1647.383 || 0.270 0.002 -0.033
36 1659.441 || -0.034 0.011 0.003
37 3149.299 || 0.415 0.004 -0.048
38 3170.419 || 0.002 0.035 -0.000
39 3188.099 || 0.071 0.001 -0.010
40 3212.896 || -0.007 -0.220 0.004
41 3825.246 || -0.236 0.650 0.019
42 3830.669 || 1.664 0.110 -0.194
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.001322 0.031 1.289 0.387
2 -0.000 || 0.002139 0.049 2.085 0.627
3 0.000 || 0.001599 0.037 1.559 0.469
4 0.000 || 0.000022 0.001 0.022 0.006
5 0.000 || 0.001161 0.027 1.132 0.340
6 0.000 || 0.001599 0.037 1.559 0.468
7 153.727 || 0.000339 0.008 0.330 0.099
8 281.003 || 0.009110 0.210 8.881 2.669
9 288.105 || 0.195942 4.521 191.014 57.398
10 342.735 || 0.001443 0.033 1.407 0.423
11 363.178 || 0.000012 0.000 0.012 0.004
12 430.348 || 0.000474 0.011 0.462 0.139
13 448.904 || 0.013256 0.306 12.923 3.883
14 466.942 || 0.000120 0.003 0.117 0.035
15 520.061 || 0.025098 0.579 24.467 7.352
16 665.376 || 0.003906 0.090 3.808 1.144
17 712.046 || 0.000025 0.001 0.025 0.007
18 766.954 || 0.046486 1.072 45.317 13.617
19 790.159 || 0.020918 0.483 20.392 6.128
20 841.833 || 0.049583 1.144 48.335 14.524
21 862.030 || 0.001462 0.034 1.425 0.428
22 899.538 || 0.000243 0.006 0.237 0.071
23 958.181 || 0.000441 0.010 0.430 0.129
24 1038.346 || 0.004750 0.110 4.631 1.392
25 1129.000 || 0.001573 0.036 1.533 0.461
26 1180.554 || 0.006942 0.160 6.768 2.034
27 1186.650 || 0.001222 0.028 1.192 0.358
28 1200.317 || 0.394966 9.112 385.032 115.699
29 1273.194 || 0.118161 2.726 115.189 34.613
30 1287.181 || 0.000958 0.022 0.934 0.281
31 1363.535 || 0.004092 0.094 3.990 1.199
32 1369.440 || 0.075684 1.746 73.781 22.171
33 1510.047 || 0.003569 0.082 3.479 1.045
34 1558.778 || 0.288952 6.666 281.685 84.644
35 1647.383 || 0.003214 0.074 3.133 0.941
36 1659.441 || 0.000056 0.001 0.055 0.017
37 3149.299 || 0.007565 0.175 7.374 2.216
38 3170.419 || 0.000052 0.001 0.051 0.015
39 3188.099 || 0.000223 0.005 0.217 0.065
40 3212.896 || 0.002098 0.048 2.045 0.615
41 3825.246 || 0.020749 0.479 20.227 6.078
42 3830.669 || 0.122237 2.820 119.163 35.808
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 51280.0s wall: 51361.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
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 8.000 1.576
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 6.000 1.635
8 8.000 1.576
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
14 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -5.19420345 -0.21353100 0.59449557 1.576
2 -2.61926373 -0.05269488 0.29465838 1.635
3 -1.34274521 2.23458792 0.11507304 1.635
4 1.27232492 2.27058600 -0.18785148 1.635
5 2.61771685 0.01937574 -0.31203234 1.635
6 1.33452765 -2.27155737 -0.13161862 1.635
7 -1.26707826 -2.30735783 0.16974929 1.635
8 5.19641297 -0.07055019 -0.60931121 1.576
9 -5.90809024 1.45542641 0.65408437 1.172
10 -2.37383494 4.00030613 0.20895516 1.172
11 2.24923902 4.06393769 -0.32658986 1.172
12 2.39575322 -4.01326230 -0.23048395 1.172
13 -2.27511618 -4.07752820 0.31058022 1.172
14 5.85934159 1.61730995 -0.70987066 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 74, 0 ) 0
2 ( 32, 0 ) 0
3 ( 44, 0 ) 0
4 ( 47, 0 ) 0
5 ( 33, 0 ) 0
6 ( 44, 0 ) 0
7 ( 45, 0 ) 0
8 ( 75, 0 ) 0
9 ( 65, 0 ) 0
10 ( 69, 0 ) 0
11 ( 70, 0 ) 0
12 ( 68, 0 ) 0
13 ( 69, 0 ) 0
14 ( 65, 0 ) 0
number of -cosmo- surface points = 800
molecular surface = 134.051 angstrom**2
molecular volume = 65.011 angstrom**3
G(cav/disp) = 1.530 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 58
Alpha electrons : 29
Beta electrons : 29
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: 292
number of shells: 124
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.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 662
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 : 8.42655E-07
Largest S eigenvalue : 5.76487E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
8.43D-07 5.76D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O2 charge=0 mult=1 machinejob:we19993
Time after variat. SCF: 63692.6
Time prior to 1st pass: 63692.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083726
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -382.8222991870 -7.28D+02 1.09D-08 9.10D-10 63787.7
d= 0,ls=0.0,diis 2 -382.8222991870 3.41D-13 7.04D-09 9.16D-10 63882.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080494
Stack Space remaining (MW): 62.26 62257324
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -382.8419565994 -1.97D-02 2.24D-03 1.42D-02 63989.7
d= 0,ls=0.0,diis 2 -382.8454977406 -3.54D-03 3.46D-04 5.17D-03 64096.6
d= 0,ls=0.0,diis 3 -382.8458607150 -3.63D-04 1.47D-04 2.15D-03 64203.6
d= 0,ls=0.0,diis 4 -382.8460539183 -1.93D-04 5.04D-05 1.75D-04 64310.5
d= 0,ls=0.0,diis 5 -382.8460713767 -1.75D-05 1.06D-05 1.19D-05 64417.4
d= 0,ls=0.0,diis 6 -382.8460727246 -1.35D-06 2.58D-06 7.42D-07 64524.3
d= 0,ls=0.0,diis 7 -382.8460727938 -6.92D-08 8.60D-07 2.22D-07 64631.2
Total DFT energy = -382.846072793753
One electron energy = -1204.053035535171
Coulomb energy = 527.906789139664
Exchange-Corr. energy = -52.057379080305
Nuclear repulsion energy = 344.900089050348
Numeric. integr. density = 58.000005737776
Total iterative time = 938.6s
COSMO solvation results
-----------------------
gas phase energy = -382.8222991870
sol phase energy = -382.8460727938
(electrostatic) solvation energy = 0.0237736067 ( 14.92 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.018242D+01
MO Center= 8.8D-03, -1.2D+00, 1.1D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -0.402269 7 C s 146 0.397047 6 C s
176 -0.322152 7 C s 147 0.317968 6 C s
Vector 9 Occ=2.000000D+00 E=-1.068468D+00
MO Center= -1.2D-01, 5.8D-02, 8.4D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.367469 1 O s 209 0.350355 8 O s
10 0.254777 1 O s 213 0.242289 8 O s
Vector 10 Occ=2.000000D+00 E=-1.067411D+00
MO Center= 1.2D-01, 6.2D-02, -1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.368948 8 O s 6 0.351880 1 O s
213 -0.268244 8 O s 10 0.256435 1 O s
Vector 11 Occ=2.000000D+00 E=-8.625704D-01
MO Center= -4.1D-04, -1.8D-02, -4.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.208796 6 C s 180 0.208779 7 C s
64 0.201953 3 C s 93 0.201887 4 C s
35 0.186552 2 C s 122 0.186510 5 C s
Vector 12 Occ=2.000000D+00 E=-7.632859D-01
MO Center= -1.3D-03, 4.1D-02, -5.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.254140 3 C s 93 0.253862 4 C s
151 -0.244648 6 C s 180 -0.244482 7 C s
Vector 13 Occ=2.000000D+00 E=-7.454085D-01
MO Center= 8.0D-05, -4.7D-02, -4.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.280464 2 C s 122 -0.280458 5 C s
Vector 14 Occ=2.000000D+00 E=-6.393315D-01
MO Center= -4.6D-03, 2.4D-01, -7.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.212134 3 C s 93 -0.212283 4 C s
151 0.165735 6 C s 180 -0.165652 7 C s
Vector 15 Occ=2.000000D+00 E=-6.269356D-01
MO Center= 2.0D-03, -1.6D-01, -2.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.204320 2 C s 122 0.204277 5 C s
159 -0.154541 6 C s 188 -0.154688 7 C s
7 0.153443 1 O px 210 -0.150796 8 O px
Vector 16 Occ=2.000000D+00 E=-5.596766D-01
MO Center= -5.5D-03, 2.5D-01, -7.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.172435 6 C s 188 0.172606 7 C s
Vector 17 Occ=2.000000D+00 E=-5.440758D-01
MO Center= 4.8D-03, -2.8D-01, -1.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.191545 1 O px 210 0.188415 8 O px
151 0.167936 6 C s 180 -0.168006 7 C s
Vector 18 Occ=2.000000D+00 E=-5.039744D-01
MO Center= -2.8D-03, 1.4D-01, -6.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.204797 3 C s 101 0.204862 4 C s
65 0.165598 3 C px 94 -0.166391 4 C px
Vector 19 Occ=2.000000D+00 E=-4.542838D-01
MO Center= -6.9D-03, 4.0D-01, -9.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.156464 2 C s 122 -0.156489 5 C s
Vector 20 Occ=2.000000D+00 E=-4.336328D-01
MO Center= -3.9D-03, 2.1D-01, -7.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.153041 4 C py
Vector 21 Occ=2.000000D+00 E=-4.319033D-01
MO Center= -2.6D-03, -2.7D-02, -4.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.180250 1 O pz 212 0.179921 8 O pz
13 0.160315 1 O pz 216 0.160030 8 O pz
38 0.157566 2 C pz 125 0.157378 5 C pz
Vector 22 Occ=2.000000D+00 E=-4.212191D-01
MO Center= 2.7D-03, -3.7D-01, -1.6D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.199239 1 O py 211 -0.195140 8 O py
10 -0.161641 1 O s 12 0.160971 1 O py
213 0.161298 8 O s 215 -0.157454 8 O py
Vector 23 Occ=2.000000D+00 E=-4.202659D-01
MO Center= 1.4D-02, -8.6D-01, 5.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.247194 6 C px 181 -0.247112 7 C px
148 0.175758 6 C px 177 -0.175742 7 C px
Vector 24 Occ=2.000000D+00 E=-4.054838D-01
MO Center= 2.1D-03, -3.8D-02, -4.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.247638 1 O pz 212 -0.247792 8 O pz
13 0.224870 1 O pz 216 -0.225022 8 O pz
5 0.169917 1 O pz 208 -0.170021 8 O pz
Vector 25 Occ=2.000000D+00 E=-3.793415D-01
MO Center= -3.2D-03, 2.9D-01, -8.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.210188 6 C s 188 0.210206 7 C s
8 0.189128 1 O py 211 0.185570 8 O py
65 0.177037 3 C px 94 -0.177844 4 C px
12 0.158675 1 O py 215 0.155586 8 O py
72 -0.152273 3 C s 101 -0.152153 4 C s
Vector 26 Occ=2.000000D+00 E=-3.506058D-01
MO Center= 2.0D-04, -2.3D-02, -4.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.171895 2 C py 124 -0.171421 5 C py
Vector 27 Occ=2.000000D+00 E=-3.265070D-01
MO Center= -1.2D-04, -1.9D-02, -4.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.232893 1 O pz 212 0.232925 8 O pz
13 0.219321 1 O pz 216 0.219352 8 O pz
5 0.159999 1 O pz 208 0.160020 8 O pz
Vector 28 Occ=2.000000D+00 E=-2.710317D-01
MO Center= -1.9D-04, -2.7D-02, -4.3D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -0.200677 6 C pz 183 -0.200682 7 C pz
67 0.197785 3 C pz 96 0.197747 4 C pz
158 -0.172189 6 C pz 187 -0.172221 7 C pz
71 0.169767 3 C pz 100 0.169739 4 C pz
Vector 29 Occ=2.000000D+00 E=-2.216612D-01
MO Center= -2.5D-04, -4.6D-03, -4.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.195231 2 C pz 125 0.195219 5 C pz
42 -0.190894 2 C pz 129 0.190872 5 C pz
13 0.186373 1 O pz 216 -0.186396 8 O pz
9 0.183345 1 O pz 212 -0.183375 8 O pz
Vector 30 Occ=0.000000D+00 E=-2.751620D-02
MO Center= -2.0D-04, -2.0D-02, -4.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.447120 6 C pz 191 -0.447077 7 C pz
75 0.437926 3 C pz 104 -0.437839 4 C pz
158 0.313131 6 C pz 187 -0.313074 7 C pz
71 0.307454 3 C pz 100 -0.307426 4 C pz
154 0.203752 6 C pz 183 -0.203702 7 C pz
Vector 31 Occ=0.000000D+00 E=-5.828485D-03
MO Center= -1.3D-02, 6.5D-01, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.107605 2 C s 130 7.103643 5 C s
72 -3.052375 3 C s 101 -3.055959 4 C s
131 -2.104802 5 C px 44 2.086740 2 C px
103 1.699667 4 C py 74 1.686434 3 C py
246 -1.618869 10 H s 256 -1.617030 11 H s
Vector 32 Occ=0.000000D+00 E= 2.230123D-04
MO Center= -6.6D-04, 2.8D-03, -4.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.530451 2 C pz 133 0.530113 5 C pz
42 0.453419 2 C pz 129 0.453390 5 C pz
75 -0.319752 3 C pz 104 -0.319411 4 C pz
162 -0.312718 6 C pz 191 -0.312045 7 C pz
38 0.260942 2 C pz 125 0.260925 5 C pz
Vector 33 Occ=0.000000D+00 E= 1.698221D-03
MO Center= -6.1D-03, 6.4D-01, -1.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 1.908666 6 C py 190 -1.894077 7 C py
266 1.762552 12 H s 276 -1.760233 13 H s
159 -1.601016 6 C s 188 1.592139 7 C s
236 -1.130791 9 H s 286 1.132901 14 H s
43 0.876436 2 C s 130 -0.874563 5 C s
Vector 34 Occ=0.000000D+00 E= 1.164543D-02
MO Center= 1.8D-02, -1.2D+00, 9.6D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 2.913361 12 H s 276 2.915368 13 H s
72 2.804202 3 C s 101 2.800562 4 C s
43 -2.353865 2 C s 130 -2.354942 5 C s
246 -1.780789 10 H s 256 -1.780328 11 H s
190 1.771305 7 C py 161 1.723761 6 C py
Vector 35 Occ=0.000000D+00 E= 2.550992D-02
MO Center= -2.2D-02, 1.5D+00, -2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.700641 6 C s 188 6.700968 7 C s
72 -6.028239 3 C s 101 -6.033695 4 C s
132 4.238497 5 C py 45 4.193557 2 C py
43 -2.715565 2 C s 130 -2.719800 5 C s
246 2.547869 10 H s 256 2.552051 11 H s
Vector 36 Occ=0.000000D+00 E= 3.669573D-02
MO Center= 1.5D-02, -1.0D+00, 7.4D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.371021 6 C px 189 6.289056 7 C px
73 -5.539213 3 C px 102 -5.474515 4 C px
266 -5.481546 12 H s 276 5.480634 13 H s
45 -5.240612 2 C py 132 5.240253 5 C py
246 -4.216599 10 H s 256 4.217512 11 H s
Vector 37 Occ=0.000000D+00 E= 4.818970D-02
MO Center= -1.9D-03, 1.2D-01, -5.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.396363 6 C s 188 12.394215 7 C s
43 -10.623287 2 C s 130 -10.629050 5 C s
44 -5.283349 2 C px 131 5.161171 5 C px
132 4.152077 5 C py 45 4.012862 2 C py
161 2.725111 6 C py 190 2.714247 7 C py
Vector 38 Occ=0.000000D+00 E= 5.808375D-02
MO Center= -1.6D-03, 2.5D-02, -5.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.414333 2 C pz 133 0.416088 5 C pz
71 -0.192872 3 C pz 100 -0.192798 4 C pz
158 -0.186578 6 C pz 187 -0.186508 7 C pz
75 0.167817 3 C pz 104 0.166574 4 C pz
162 0.152009 6 C pz 191 0.152145 7 C pz
Vector 39 Occ=0.000000D+00 E= 6.477662D-02
MO Center= -1.9D-02, 1.2D+00, -2.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.934577 10 H s 256 -6.932857 11 H s
74 -5.358632 3 C py 103 5.352349 4 C py
43 -4.187728 2 C s 130 4.185272 5 C s
72 -3.769252 3 C s 101 3.763821 4 C s
159 2.413076 6 C s 188 -2.403560 7 C s
Vector 40 Occ=0.000000D+00 E= 8.029182D-02
MO Center= -2.0D-04, 1.7D-02, -3.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.734547 3 C pz 104 -0.731640 4 C pz
162 -0.683725 6 C pz 191 0.679997 7 C pz
46 0.447362 2 C pz 133 -0.445661 5 C pz
42 -0.336885 2 C pz 129 0.336875 5 C pz
Vector 41 Occ=0.000000D+00 E= 8.381692D-02
MO Center= 8.8D-05, -5.4D-02, -3.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.716842 6 C pz 191 -0.719506 7 C pz
75 0.710515 3 C pz 104 0.711897 4 C pz
158 0.202079 6 C pz 187 0.201992 7 C pz
71 -0.198241 3 C pz 100 -0.198120 4 C pz
Vector 42 Occ=0.000000D+00 E= 8.911674D-02
MO Center= 3.1D-03, -3.4D-01, -5.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.426054 2 C s 130 20.403163 5 C s
72 -13.576995 3 C s 101 -13.555505 4 C s
131 -7.254887 5 C px 44 7.092956 2 C px
103 4.752519 4 C py 74 4.718370 3 C py
45 4.579230 2 C py 132 4.397970 5 C py
Vector 43 Occ=0.000000D+00 E= 9.318804D-02
MO Center= -9.6D-03, 3.2D-01, -1.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.960346 5 C s 43 5.826554 2 C s
188 5.594434 7 C s 159 -5.558892 6 C s
44 -4.890786 2 C px 131 -4.860162 5 C px
161 4.798329 6 C py 190 -4.692728 7 C py
266 3.823125 12 H s 276 -3.810860 13 H s
Vector 44 Occ=0.000000D+00 E= 1.078151D-01
MO Center= -1.1D-02, 4.9D-01, -1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.703194 6 C s 188 -8.716339 7 C s
43 8.048945 2 C s 130 8.007813 5 C s
101 -3.552941 4 C s 72 -3.501254 3 C s
161 -2.456407 6 C py 190 -2.412473 7 C py
44 2.354721 2 C px 131 -2.300561 5 C px
Vector 45 Occ=0.000000D+00 E= 1.155620D-01
MO Center= 2.1D-02, -1.6D+00, 1.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.271717 2 C s 130 22.236072 5 C s
159 -14.673892 6 C s 188 -14.688509 7 C s
44 7.634208 2 C px 131 -7.447181 5 C px
190 -7.107054 7 C py 161 -7.065187 6 C py
132 -6.435012 5 C py 45 -6.202782 2 C py
Vector 46 Occ=0.000000D+00 E= 1.218458D-01
MO Center= -2.4D-02, 1.6D+00, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.697951 6 C s 188 19.716024 7 C s
43 -15.248438 2 C s 130 -15.210282 5 C s
132 7.846081 5 C py 45 7.727199 2 C py
72 -6.935292 3 C s 101 -6.881087 4 C s
246 6.527629 10 H s 256 6.546022 11 H s
Vector 47 Occ=0.000000D+00 E= 1.241217D-01
MO Center= -6.8D-03, 1.0D+00, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 15.989008 3 C px 102 16.038733 4 C px
72 14.735399 3 C s 101 -14.775057 4 C s
130 -10.592196 5 C s 43 10.462343 2 C s
45 7.345406 2 C py 132 -7.287217 5 C py
246 5.411067 10 H s 256 -5.389030 11 H s
Vector 48 Occ=0.000000D+00 E= 1.268055D-01
MO Center= -4.6D-04, 2.4D-02, -4.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.122630 2 C pz 133 3.121764 5 C pz
75 -1.527350 3 C pz 104 -1.528381 4 C pz
162 -1.520863 6 C pz 191 -1.520175 7 C pz
131 0.361192 5 C px 44 0.349969 2 C px
42 -0.326741 2 C pz 129 -0.326733 5 C pz
Vector 49 Occ=0.000000D+00 E= 1.323729D-01
MO Center= 5.2D-05, -5.6D-02, -4.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.280416 4 C py 74 2.235200 3 C py
190 2.239499 7 C py 161 2.184224 6 C py
160 -1.897918 6 C px 189 1.828016 7 C px
73 -1.812362 3 C px 132 -1.787142 5 C py
45 -1.775016 2 C py 102 1.759338 4 C px
Vector 50 Occ=0.000000D+00 E= 1.344581D-01
MO Center= 5.5D-04, -4.9D-02, -3.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.434469 6 C pz 191 -2.436881 7 C pz
75 2.376607 3 C pz 104 -2.373260 4 C pz
71 -0.367354 3 C pz 100 0.367225 4 C pz
158 -0.353088 6 C pz 187 0.352939 7 C pz
160 0.305473 6 C px 102 -0.280795 4 C px
Vector 51 Occ=0.000000D+00 E= 1.425339D-01
MO Center= -1.4D-03, 3.8D-02, -5.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.017185 2 C pz 133 -5.012383 5 C pz
75 -4.252827 3 C pz 104 4.258099 4 C pz
162 4.124269 6 C pz 191 -4.130952 7 C pz
73 -0.609222 3 C px 44 0.601045 2 C px
131 -0.601905 5 C px 102 0.575356 4 C px
Vector 52 Occ=0.000000D+00 E= 1.431741D-01
MO Center= 3.2D-04, 2.7D-01, -8.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.167698 2 C s 130 22.131456 5 C s
72 -20.007820 3 C s 101 -20.049401 4 C s
45 7.548561 2 C py 132 7.534338 5 C py
102 -5.347612 4 C px 73 5.300975 3 C px
14 -3.276637 1 O s 217 -3.284415 8 O s
Vector 53 Occ=0.000000D+00 E= 1.444377D-01
MO Center= 8.7D-03, -7.1D-01, 3.9D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 14.195991 3 C px 102 14.100349 4 C px
45 13.507996 2 C py 132 -13.500990 5 C py
160 -13.385395 6 C px 189 -13.194079 7 C px
72 12.098557 3 C s 101 -11.984129 4 C s
266 8.003070 12 H s 276 -7.992065 13 H s
Vector 54 Occ=0.000000D+00 E= 1.485222D-01
MO Center= 1.9D-02, -1.4D+00, 1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -21.503375 6 C px 189 -21.578982 7 C px
159 21.068016 6 C s 188 -21.058043 7 C s
73 11.975373 3 C px 102 12.032759 4 C px
130 11.891389 5 C s 43 -11.831970 2 C s
132 -11.691136 5 C py 45 11.619739 2 C py
Vector 55 Occ=0.000000D+00 E= 1.649375D-01
MO Center= -1.7D-02, 1.1D+00, -1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.509220 2 C s 130 -24.519176 5 C s
159 -16.633897 6 C s 188 16.634658 7 C s
74 13.193023 3 C py 103 -13.075449 4 C py
72 11.171765 3 C s 101 -11.163927 4 C s
189 10.361898 7 C px 160 10.130057 6 C px
Vector 56 Occ=0.000000D+00 E= 1.792777D-01
MO Center= 1.7D-03, -1.4D-01, -3.3D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.056840 3 C s 101 33.048000 4 C s
159 -23.433295 6 C s 188 -23.437766 7 C s
45 -17.720600 2 C py 132 -17.477185 5 C py
43 -12.080009 2 C s 130 -12.086117 5 C s
160 -11.519895 6 C px 189 11.573247 7 C px
Vector 57 Occ=0.000000D+00 E= 1.874206D-01
MO Center= -7.3D-05, -2.2D-02, -4.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.814068 6 C pz 191 -4.815042 7 C pz
75 -4.783096 3 C pz 104 4.778439 4 C pz
46 4.469100 2 C pz 133 -4.469368 5 C pz
160 0.587880 6 C px 158 -0.583755 6 C pz
187 0.583934 7 C pz 71 0.580017 3 C pz
Vector 58 Occ=0.000000D+00 E= 1.943190D-01
MO Center= -1.4D-02, 6.5D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 59.475293 4 C s 72 59.168819 3 C s
188 -31.805656 7 C s 159 -31.637814 6 C s
45 -29.542228 2 C py 132 -29.407615 5 C py
43 -25.201229 2 C s 130 -24.712046 5 C s
73 -14.823894 3 C px 102 14.797200 4 C px
Vector 59 Occ=0.000000D+00 E= 1.953665D-01
MO Center= 1.2D-02, -4.8D-01, 4.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.348311 2 C s 130 -45.522854 5 C s
72 29.402059 3 C s 102 29.215183 4 C px
73 28.788700 3 C px 101 -28.771253 4 C s
159 -15.260960 6 C s 188 14.848439 7 C s
132 -12.249389 5 C py 161 12.283763 6 C py
Vector 60 Occ=0.000000D+00 E= 2.069862D-01
MO Center= -5.7D-03, 2.2D-01, -5.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.137469 2 C s 130 67.182148 5 C s
159 -55.029739 6 C s 188 -54.992566 7 C s
44 20.491069 2 C px 131 -19.990884 5 C px
132 -16.093326 5 C py 45 -15.597610 2 C py
161 -13.504941 6 C py 190 -13.435448 7 C py
Vector 61 Occ=0.000000D+00 E= 2.089819D-01
MO Center= 5.9D-03, -4.2D-01, 2.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.944949 6 C s 188 -46.038617 7 C s
189 -39.599142 7 C px 160 -39.193826 6 C px
43 -27.430220 2 C s 130 27.549036 5 C s
45 26.967078 2 C py 132 -27.039031 5 C py
72 20.814905 3 C s 101 -20.831789 4 C s
Vector 62 Occ=0.000000D+00 E= 2.170355D-01
MO Center= 4.4D-05, -5.6D-02, -3.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.573293 5 C pz 46 2.553779 2 C pz
17 -1.594611 1 O pz 220 -1.595108 8 O pz
104 -0.964820 4 C pz 75 -0.956748 3 C pz
162 -0.897440 6 C pz 191 -0.901395 7 C pz
44 0.411915 2 C px 13 0.396993 1 O pz
Vector 63 Occ=0.000000D+00 E= 2.226155D-01
MO Center= -9.7D-03, 6.5D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.790408 3 C s 101 -25.803989 4 C s
189 -21.370549 7 C px 160 -21.151393 6 C px
159 19.604029 6 C s 188 -19.491033 7 C s
102 18.385455 4 C px 73 18.067249 3 C px
45 16.058424 2 C py 132 -15.809079 5 C py
Vector 64 Occ=0.000000D+00 E= 2.315649D-01
MO Center= -1.6D-03, 6.2D-02, -6.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 53.204723 6 C s 188 53.212774 7 C s
43 -42.225941 2 C s 130 -42.162591 5 C s
132 19.772846 5 C py 45 19.433205 2 C py
44 -11.213515 2 C px 131 10.619516 5 C px
161 9.741639 6 C py 190 9.532200 7 C py
Vector 65 Occ=0.000000D+00 E= 2.628633D-01
MO Center= 1.9D-02, -3.1D-01, -3.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.676439 6 C s 188 29.315652 7 C s
130 -18.354378 5 C s 43 -17.803120 2 C s
101 -15.841631 4 C s 45 15.055711 2 C py
72 -14.863154 3 C s 132 14.685066 5 C py
190 7.129082 7 C py 161 7.092982 6 C py
Vector 66 Occ=0.000000D+00 E= 2.630776D-01
MO Center= -3.5D-02, 1.2D+00, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.535976 3 C s 101 -45.187038 4 C s
102 39.259256 4 C px 73 38.640291 3 C px
43 24.481977 2 C s 130 -24.063633 5 C s
132 -20.746839 5 C py 45 20.502381 2 C py
74 18.513449 3 C py 189 -18.453552 7 C px
Vector 67 Occ=0.000000D+00 E= 2.743925D-01
MO Center= 5.6D-03, -4.4D-01, 1.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.865546 6 C px 189 -5.704441 7 C px
190 -5.628287 7 C py 161 -5.474781 6 C py
266 -4.853179 12 H s 276 -4.849795 13 H s
73 4.654711 3 C px 102 -4.514183 4 C px
103 -4.203351 4 C py 74 -4.086170 3 C py
Vector 68 Occ=0.000000D+00 E= 2.760727D-01
MO Center= 6.1D-04, -5.3D-02, -3.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 5.338263 2 C pz 133 -5.338055 5 C pz
75 -3.336864 3 C pz 104 3.345595 4 C pz
162 3.154281 6 C pz 191 -3.155020 7 C pz
17 -2.049786 1 O pz 220 2.050675 8 O pz
44 0.619461 2 C px 131 -0.615318 5 C px
Vector 69 Occ=0.000000D+00 E= 2.858741D-01
MO Center= -3.4D-03, 3.0D-01, -9.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.877155 2 C s 130 -31.868863 5 C s
102 26.717980 4 C px 73 26.443590 3 C px
72 24.963444 3 C s 101 -25.060835 4 C s
74 9.937954 3 C py 103 -9.187676 4 C py
132 -8.937179 5 C py 45 8.871166 2 C py
Vector 70 Occ=0.000000D+00 E= 2.948232D-01
MO Center= 7.8D-03, -6.8D-01, 3.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.462126 3 C s 101 46.421263 4 C s
159 -38.396297 6 C s 188 -38.404952 7 C s
45 -28.953610 2 C py 132 -28.871420 5 C py
160 -13.227924 6 C px 189 13.266291 7 C px
43 -11.690720 2 C s 130 -11.726955 5 C s
Vector 71 Occ=0.000000D+00 E= 3.004396D-01
MO Center= -4.7D-03, 2.4D-01, -8.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.316617 2 C s 130 -31.287949 5 C s
159 -20.653539 6 C s 188 20.610918 7 C s
74 17.138402 3 C py 103 -16.908099 4 C py
161 15.240277 6 C py 190 -14.920884 7 C py
72 14.771164 3 C s 101 -14.752640 4 C s
Vector 72 Occ=0.000000D+00 E= 3.074010D-01
MO Center= 5.8D-03, -4.5D-01, 8.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -47.045301 6 C px 189 -47.206387 7 C px
72 45.521466 3 C s 101 -45.532711 4 C s
73 45.094036 3 C px 102 45.233583 4 C px
159 44.464038 6 C s 188 -44.386164 7 C s
45 38.767803 2 C py 132 -38.731889 5 C py
Vector 73 Occ=0.000000D+00 E= 3.268438D-01
MO Center= -6.9D-03, 3.0D-01, -8.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.038114 6 C s 188 26.065903 7 C s
43 -22.135630 2 C s 130 -22.190466 5 C s
132 13.771613 5 C py 45 13.519051 2 C py
44 -9.697308 2 C px 131 9.277512 5 C px
72 -8.600189 3 C s 101 -8.627679 4 C s
Vector 74 Occ=0.000000D+00 E= 3.348694D-01
MO Center= 2.3D-02, -1.5D+00, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.754365 2 C s 130 -27.738589 5 C s
159 -25.829469 6 C s 188 25.822999 7 C s
189 22.013786 7 C px 160 21.663677 6 C px
161 11.902518 6 C py 190 -11.302254 7 C py
103 4.492725 4 C py 74 -4.442593 3 C py
Vector 75 Occ=0.000000D+00 E= 3.509620D-01
MO Center= -7.6D-03, 2.0D-01, -7.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.344255 2 C s 130 -23.316414 5 C s
159 -12.533765 6 C s 188 12.547196 7 C s
14 -10.127541 1 O s 189 10.154669 7 C px
160 10.084060 6 C px 217 10.109071 8 O s
72 8.293075 3 C s 101 -8.331183 4 C s
Vector 76 Occ=0.000000D+00 E= 3.542743D-01
MO Center= -7.7D-03, 9.8D-02, -4.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 55.423084 2 C s 130 55.534352 5 C s
188 -24.967401 7 C s 159 -24.786240 6 C s
72 -20.820367 3 C s 101 -20.892465 4 C s
14 -10.937154 1 O s 217 -10.925022 8 O s
44 8.263992 2 C px 131 -8.287294 5 C px
Vector 77 Occ=0.000000D+00 E= 3.576576D-01
MO Center= 6.8D-03, 9.9D-02, -7.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 13.311562 6 C px 189 13.164211 7 C px
132 11.957916 5 C py 45 -11.816202 2 C py
159 -11.092723 6 C s 188 10.989433 7 C s
73 -7.896307 3 C px 102 -7.721798 4 C px
103 -7.589232 4 C py 74 7.392759 3 C py
Vector 78 Occ=0.000000D+00 E= 3.638697D-01
MO Center= -5.1D-03, 3.9D-01, -9.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.805986 2 C s 130 38.685468 5 C s
159 -19.277301 6 C s 188 -19.183483 7 C s
101 -11.987448 4 C s 44 11.913205 2 C px
72 -11.959599 3 C s 131 -11.811427 5 C px
103 7.310260 4 C py 74 7.237224 3 C py
Vector 79 Occ=0.000000D+00 E= 3.869857D-01
MO Center= 9.1D-03, -6.4D-01, 3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.565644 6 C s 188 28.565409 7 C s
72 -19.194848 3 C s 101 -19.197478 4 C s
132 15.949742 5 C py 45 15.823425 2 C py
43 -12.663886 2 C s 130 -12.665020 5 C s
161 9.999798 6 C py 190 9.999400 7 C py
Vector 80 Occ=0.000000D+00 E= 4.188786D-01
MO Center= 8.1D-03, -5.5D-01, 2.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.863554 3 C s 101 14.858814 4 C s
159 -13.503920 6 C s 188 -13.495207 7 C s
132 -11.094536 5 C py 45 -10.880611 2 C py
44 7.960297 2 C px 131 -7.627085 5 C px
14 7.482299 1 O s 217 7.486165 8 O s
Vector 81 Occ=0.000000D+00 E= 4.207892D-01
MO Center= 2.6D-04, -3.7D-02, -4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.507646 2 C s 130 -44.557833 5 C s
159 -23.677839 6 C s 188 23.673282 7 C s
72 20.065457 3 C s 101 -20.018385 4 C s
189 19.959457 7 C px 160 19.559696 6 C px
102 17.880783 4 C px 73 17.540042 3 C px
Vector 82 Occ=0.000000D+00 E= 4.419556D-01
MO Center= -1.2D-02, 7.5D-01, -1.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.566512 6 C s 188 23.581549 7 C s
72 -18.500299 3 C s 101 -18.513516 4 C s
132 12.572225 5 C py 45 12.400502 2 C py
44 -6.529538 2 C px 68 6.285002 3 C s
97 6.284711 4 C s 73 6.169553 3 C px
Vector 83 Occ=0.000000D+00 E= 4.771824D-01
MO Center= -1.7D-02, 7.3D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.524417 3 C s 68 9.433146 3 C s
97 -9.424793 4 C s 101 9.225296 4 C s
74 -8.734225 3 C py 103 8.707849 4 C py
189 6.417146 7 C px 160 6.303181 6 C px
256 -6.025040 11 H s 188 5.991525 7 C s
Vector 84 Occ=0.000000D+00 E= 4.836737D-01
MO Center= 5.1D-03, -4.0D-02, -3.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.920380 3 C s 101 29.025278 4 C s
43 -14.013743 2 C s 130 -13.967171 5 C s
45 -13.508048 2 C py 132 -13.392489 5 C py
159 -13.327087 6 C s 188 -13.305920 7 C s
102 6.247251 4 C px 73 -6.145652 3 C px
Vector 85 Occ=0.000000D+00 E= 4.853142D-01
MO Center= -9.0D-04, 3.1D-03, -6.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.449686 2 C pz 133 1.444190 5 C pz
104 -0.625572 4 C pz 75 -0.618915 3 C pz
191 -0.620663 7 C pz 162 -0.615585 6 C pz
17 -0.487907 1 O pz 220 -0.487801 8 O pz
55 -0.476210 2 C dxz 142 0.476559 5 C dxz
Vector 86 Occ=0.000000D+00 E= 4.972229D-01
MO Center= -1.1D-02, 5.9D-01, -1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.334904 2 C s 130 6.296016 5 C s
39 5.200170 2 C s 126 5.195845 5 C s
14 -4.624144 1 O s 217 -4.630984 8 O s
188 3.565966 7 C s 159 3.539473 6 C s
235 3.541786 9 H s 285 3.540355 14 H s
Vector 87 Occ=0.000000D+00 E= 5.001293D-01
MO Center= 1.3D-02, -8.1D-01, 5.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.083805 6 C s 188 13.048221 7 C s
43 12.325339 2 C s 130 -12.336352 5 C s
155 9.815882 6 C s 184 -9.806360 7 C s
161 6.899446 6 C py 189 6.881876 7 C px
190 -6.715806 7 C py 160 6.667791 6 C px
center of mass
--------------
x = -0.00065426 y = -0.02506937 z = -0.00868156
moments of inertia (a.u.)
------------------
335.074056577111 -11.692409979135 139.105109828125
-11.692409979135 1217.427817478018 5.807640899077
139.105109828125 5.807640899077 1520.160796700053
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000
1 1 0 0 -0.023130 0.019504 0.019504 -0.062138
1 0 1 0 1.577621 0.723222 0.723222 0.131178
1 0 0 1 -0.020215 0.251883 0.251883 -0.523980
2 2 0 0 -33.034660 -339.434476 -339.434476 645.834293
2 1 1 0 -0.078320 -3.009384 -3.009384 5.940449
2 1 0 1 -0.562829 37.110388 37.110388 -74.783605
2 0 2 0 -28.067498 -111.136201 -111.136201 194.204904
2 0 1 1 -0.141720 1.630375 1.630375 -3.402471
2 0 0 2 -37.773772 -23.238019 -23.238019 8.702266
Task times cpu: 941.6s wall: 942.8s
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-C6H6O2-65127.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 29 is plotted
max element 0.24904971397239509
Task times cpu: 1.8s wall: 1.9s
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-C6H6O2-65127.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 30 is plotted
max element 0.20263178146744096
Task times cpu: 1.8s wall: 1.8s
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: 1.13e+04 1.13e+04 9.66e+07 8.70e+05 1.02e+07 0 0 1.42e+06
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 6.26e+11 5.22e+09 4.11e+10 0.00e+00 0.00e+00 1.14e+07
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 26602368 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 1438288 37139704
maximum total K-bytes 1439 37140
maximum total M-bytes 2 38
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: 64636.8s wall: 64738.9s
##################### 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.